# Supplementary Information (SI) for Chemical 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. 
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data_thbz_cpc_ox_2_0m
_database_code_depnum_ccdc_archive 'CCDC 2379333'
loop_
_audit_author_name
_audit_author_address
'Yi Ren'
;ShanghaiTech University
China
;
_audit_update_record             
;
2024-08-23 deposited with the CCDC.	2024-10-07 downloaded from the CCDC.
;
_audit_creation_date             2023-02-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ThBz-CPC-Ox
_chemical_formula_moiety         'C38 H21 N2 O P S'
_chemical_formula_sum            'C38 H21 N2 O P S'
_chemical_formula_weight         584.60
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.0774(2)
_cell_length_b                   18.4805(5)
_cell_length_c                   17.7635(5)
_cell_angle_alpha                90
_cell_angle_beta                 99.2710(10)
_cell_angle_gamma                90
_cell_volume                     2617.00(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9859
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      56.95
_cell_measurement_theta_min      4.71
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.292
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.6182
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1428 before and 0.0552 after correction.
The Ratio of minimum to maximum transmission is 0.8229.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic blackish'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   blackish
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1208
_exptl_crystal_preparation       yellow
_exptl_crystal_recrystallization_method transparent
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32351
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         57.006
_diffrn_reflns_theta_min         4.162
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_source                   ?
_diffrn_source_current           2.5
_diffrn_source_power             0.17465
_diffrn_source_voltage           69.86
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4718
_reflns_number_total             5338
_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       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       0.0010(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         5338
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0336
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0403P)²+1.1885P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0880
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 H13-H4
 2.2 with sigma of 0.01
 H23-H29
 2.2 with sigma of 0.01
2.a Aromatic/amide H refined with riding coordinates:
 C34(H34), C35(H35), C16(H16), C21(H21), C38(H38), C36(H36), C1(H1), C22(H22),
 C32(H32), C2(H2), C14(H14), C20(H20), C3(H3), C15(H15), C30(H30), C31(H31),
 C37(H37)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.23144(5) 0.56804(2) 0.57099(2) 0.02528(11) Uani 1 1 d . . . . .
P1 P 0.39739(4) 0.29815(2) 0.41642(2) 0.02117(11) Uani 1 1 d . . . . .
O1 O 0.52625(12) 0.26025(6) 0.37982(6) 0.0273(2) Uani 1 1 d . . . . .
N1 N 0.50646(15) 0.36143(7) 0.63563(7) 0.0226(3) Uani 1 1 d . . . . .
N2 N 0.16992(15) 0.48079(7) 0.33311(7) 0.0229(3) Uani 1 1 d . . . . .
C12 C 0.59705(18) 0.29615(8) 0.63775(9) 0.0243(3) Uani 1 1 d . . . . .
C11 C 0.57290(18) 0.26802(8) 0.56308(9) 0.0240(3) Uani 1 1 d . . . . .
C33 C 0.21583(18) 0.23989(8) 0.41514(8) 0.0226(3) Uani 1 1 d . . . . .
C25 C 0.25189(17) 0.43989(8) 0.39504(8) 0.0215(3) Uani 1 1 d . . . . .
C17 C 0.26350(17) 0.46967(8) 0.47027(8) 0.0213(3) Uani 1 1 d . . . . .
C6 C 0.40444(18) 0.47465(8) 0.67924(8) 0.0236(3) Uani 1 1 d . . . . .
C7 C 0.33817(18) 0.48958(8) 0.60101(8) 0.0226(3) Uani 1 1 d . . . . .
C34 C 0.05180(18) 0.26556(9) 0.39997(9) 0.0268(3) Uani 1 1 d . . . . .
H34 H 0.032050 0.315485 0.389358 0.032 Uiso 1 1 calc R U . . .
C28 C 0.18796(18) 0.44428(8) 0.26569(9) 0.0243(3) Uani 1 1 d . . . . .
C10 C 0.46829(18) 0.31764(8) 0.51408(8) 0.0226(3) Uani 1 1 d . . . . .
C8 C 0.34545(17) 0.44153(8) 0.54242(8) 0.0211(3) Uani 1 1 d . . . . .
C35 C -0.0831(2) 0.21923(10) 0.40016(9) 0.0325(4) Uani 1 1 d . . . . .
H35 H -0.194443 0.237483 0.390557 0.039 Uiso 1 1 calc R U . . .
C24 C 0.08741(18) 0.54682(8) 0.34229(9) 0.0236(3) Uani 1 1 d . . . . .
C13 C 0.7048(2) 0.26203(9) 0.69673(10) 0.0303(4) Uani 1 1 d . . . . .
C16 C 0.65360(19) 0.20364(8) 0.54771(10) 0.0280(3) Uani 1 1 d . . . . .
H16 H 0.637563 0.183882 0.497694 0.034 Uiso 1 1 calc R U . . .
C9 C 0.43296(17) 0.37445(8) 0.55951(8) 0.0214(3) Uani 1 1 d . . . . .
C21 C -0.0642(2) 0.67937(9) 0.36561(10) 0.0326(4) Uani 1 1 d . . . . .
H21 H -0.113048 0.725078 0.372952 0.039 Uiso 1 1 calc R U . . .
C38 C 0.24119(19) 0.16620(9) 0.42940(9) 0.0283(3) Uani 1 1 d . . . . .
H38 H 0.352255 0.147683 0.439788 0.034 Uiso 1 1 calc R U . . .
C36 C -0.0550(2) 0.14644(10) 0.41436(9) 0.0330(4) Uani 1 1 d . . . . .
H36 H -0.147321 0.114600 0.414315 0.040 Uiso 1 1 calc R U . . .
C5 C 0.48319(18) 0.40723(8) 0.69659(8) 0.0240(3) Uani 1 1 d . . . . .
C27 C 0.27590(18) 0.37964(8) 0.28634(9) 0.0242(3) Uani 1 1 d . . . . .
C1 C 0.38433(19) 0.52263(9) 0.73830(9) 0.0283(3) Uani 1 1 d . . . . .
H1 H 0.334918 0.568724 0.726352 0.034 Uiso 1 1 calc R U . . .
C19 C 0.10578(18) 0.57739(8) 0.41566(9) 0.0237(3) Uani 1 1 d . . . . .
C22 C -0.0876(2) 0.64754(9) 0.29413(10) 0.0321(4) Uani 1 1 d . . . . .
H22 H -0.155164 0.671141 0.252609 0.038 Uiso 1 1 calc R U . . .
C26 C 0.31490(18) 0.37720(8) 0.36813(8) 0.0231(3) Uani 1 1 d . . . . .
C32 C 0.3184(2) 0.33302(9) 0.22973(9) 0.0285(3) Uani 1 1 d . . . . .
H32 H 0.377193 0.289194 0.243283 0.034 Uiso 1 1 calc R U . . .
C18 C 0.19660(18) 0.53735(8) 0.47804(9) 0.0234(3) Uani 1 1 d . . . . .
C23 C -0.0141(2) 0.58214(9) 0.28242(10) 0.0292(3) Uani 1 1 d . . . . .
C2 C 0.4354(2) 0.50366(9) 0.81326(9) 0.0321(4) Uani 1 1 d . . . . .
H2 H 0.423614 0.536658 0.853058 0.039 Uiso 1 1 calc R U . . .
C29 C 0.1439(2) 0.46337(10) 0.18893(9) 0.0315(4) Uani 1 1 d . . . . .
C4 C 0.5274(2) 0.38749(9) 0.77301(9) 0.0290(3) Uani 1 1 d . . . . .
C14 C 0.7825(2) 0.19891(9) 0.67991(10) 0.0342(4) Uani 1 1 d . . . . .
H14 H 0.855492 0.174804 0.719278 0.041 Uiso 1 1 calc R U . . .
C20 C 0.0304(2) 0.64408(9) 0.42592(10) 0.0296(3) Uani 1 1 d . . . . .
H20 H 0.044833 0.665310 0.475252 0.036 Uiso 1 1 calc R U . . .
C3 C 0.5044(2) 0.43555(9) 0.83003(9) 0.0322(4) Uani 1 1 d . . . . .
H3 H 0.536512 0.421714 0.881830 0.039 Uiso 1 1 calc R U . . .
C15 C 0.7567(2) 0.16965(9) 0.60672(10) 0.0326(4) Uani 1 1 d . . . . .
H15 H 0.810772 0.125697 0.597264 0.039 Uiso 1 1 calc R U . . .
C30 C 0.1867(2) 0.41656(10) 0.13450(9) 0.0342(4) Uani 1 1 d . . . . .
H30 H 0.156473 0.428506 0.082072 0.041 Uiso 1 1 calc R U . . .
C31 C 0.2732(2) 0.35218(9) 0.15451(9) 0.0318(4) Uani 1 1 d . . . . .
H31 H 0.301149 0.321305 0.115671 0.038 Uiso 1 1 calc R U . . .
C37 C 0.1067(2) 0.11968(9) 0.42863(9) 0.0322(4) Uani 1 1 d . . . . .
H37 H 0.125495 0.069487 0.437892 0.039 Uiso 1 1 calc R U . . .
H13 H 0.740(2) 0.2797(9) 0.7438(11) 0.033(5) Uiso 1 1 d D . . . .
H4 H 0.558(2) 0.3454(10) 0.7899(10) 0.032(5) Uiso 1 1 d D . . . .
H23 H -0.047(2) 0.5649(10) 0.2387(11) 0.042(6) Uiso 1 1 d D . . . .
H29 H 0.099(2) 0.5042(11) 0.1693(11) 0.043(5) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C7 1.7267(15) . ?
S1 C18 1.7255(15) . ?
P1 O1 1.4881(10) . ?
P1 C33 1.8166(15) . ?
P1 C10 1.7740(15) . ?
P1 C26 1.7691(15) . ?
N1 C12 1.4083(19) . ?
N1 C9 1.4071(18) . ?
N1 C5 1.4106(19) . ?
N2 C25 1.4090(18) . ?
N2 C28 1.4025(19) . ?
N2 C24 1.4124(19) . ?
C12 C11 1.409(2) . ?
C12 C13 1.400(2) . ?
C11 C10 1.441(2) . ?
C11 C16 1.404(2) . ?
C33 C34 1.392(2) . ?
C33 C38 1.394(2) . ?
C25 C17 1.434(2) . ?
C25 C26 1.381(2) . ?
C17 C8 1.441(2) . ?
C17 C18 1.378(2) . ?
C6 C7 1.433(2) . ?
C6 C5 1.410(2) . ?
C6 C1 1.403(2) . ?
C7 C8 1.377(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.386(2) . ?
C28 C27 1.408(2) . ?
C28 C29 1.398(2) . ?
C10 C9 1.382(2) . ?
C8 C9 1.435(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.381(3) . ?
C24 C19 1.406(2) . ?
C24 C23 1.396(2) . ?
C13 C14 1.380(2) . ?
C13 H13 0.900(18) . ?
C16 H16 0.9500 . ?
C16 C15 1.380(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.384(2) . ?
C21 C20 1.376(2) . ?
C38 H38 0.9500 . ?
C38 C37 1.384(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.381(2) . ?
C5 C4 1.395(2) . ?
C27 C26 1.437(2) . ?
C27 C32 1.408(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.374(2) . ?
C19 C18 1.432(2) . ?
C19 C20 1.400(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.377(2) . ?
C32 H32 0.9500 . ?
C32 C31 1.374(2) . ?
C23 H23 0.843(19) . ?
C2 H2 0.9500 . ?
C2 C3 1.389(2) . ?
C29 C30 1.382(2) . ?
C29 H29 0.88(2) . ?
C4 C3 1.382(2) . ?
C4 H4 0.855(17) . ?
C14 H14 0.9500 . ?
C14 C15 1.392(3) . ?
C20 H20 0.9500 . ?
C3 H3 0.9500 . ?
C15 H15 0.9500 . ?
C30 H30 0.9500 . ?
C30 C31 1.396(2) . ?
C31 H31 0.9500 . ?
C37 H37 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C18 S1 C7 90.91(7) . . ?
O1 P1 C33 109.61(7) . . ?
O1 P1 C10 112.61(6) . . ?
O1 P1 C26 114.34(7) . . ?
C10 P1 C33 105.39(7) . . ?
C26 P1 C33 104.07(7) . . ?
C26 P1 C10 110.10(7) . . ?
C12 N1 C5 128.79(13) . . ?
C9 N1 C12 108.00(12) . . ?
C9 N1 C5 123.18(12) . . ?
C25 N2 C24 123.00(12) . . ?
C28 N2 C25 107.95(12) . . ?
C28 N2 C24 129.06(13) . . ?
N1 C12 C11 107.37(13) . . ?
C13 C12 N1 131.57(15) . . ?
C13 C12 C11 120.91(14) . . ?
C12 C11 C10 108.22(13) . . ?
C16 C11 C12 119.84(14) . . ?
C16 C11 C10 131.85(15) . . ?
C34 C33 P1 122.80(12) . . ?
C34 C33 C38 118.39(14) . . ?
C38 C33 P1 118.81(11) . . ?
N2 C25 C17 118.26(13) . . ?
C26 C25 N2 109.44(13) . . ?
C26 C25 C17 132.21(14) . . ?
C25 C17 C8 129.92(13) . . ?
C18 C17 C25 118.28(13) . . ?
C18 C17 C8 111.69(13) . . ?
C5 C6 C7 117.83(13) . . ?
C1 C6 C7 122.22(14) . . ?
C1 C6 C5 119.83(14) . . ?
C6 C7 S1 123.43(11) . . ?
C8 C7 S1 112.84(11) . . ?
C8 C7 C6 123.65(14) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 C33 120.86(15) . . ?
C35 C34 H34 119.6 . . ?
N2 C28 C27 107.65(13) . . ?
C29 C28 N2 131.80(15) . . ?
C29 C28 C27 120.44(14) . . ?
C11 C10 P1 121.81(11) . . ?
C9 C10 P1 131.37(11) . . ?
C9 C10 C11 106.67(13) . . ?
C7 C8 C17 111.72(13) . . ?
C7 C8 C9 118.48(13) . . ?
C9 C8 C17 129.77(13) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 C34 119.74(15) . . ?
C36 C35 H35 120.1 . . ?
C19 C24 N2 118.21(13) . . ?
C23 C24 N2 123.11(14) . . ?
C23 C24 C19 118.66(14) . . ?
C12 C13 H13 126.6(10) . . ?
C14 C13 C12 117.93(16) . . ?
C14 C13 H13 115.0(10) . . ?
C11 C16 H16 120.7 . . ?
C15 C16 C11 118.69(15) . . ?
C15 C16 H16 120.7 . . ?
N1 C9 C8 117.92(13) . . ?
C10 C9 N1 109.66(13) . . ?
C10 C9 C8 132.36(14) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C20 C21 C22 119.29(15) . . ?
C33 C38 H38 119.6 . . ?
C37 C38 C33 120.85(15) . . ?
C37 C38 H38 119.6 . . ?
C35 C36 H36 119.8 . . ?
C35 C36 C37 120.35(15) . . ?
C37 C36 H36 119.8 . . ?
C6 C5 N1 118.27(13) . . ?
C4 C5 N1 123.03(14) . . ?
C4 C5 C6 118.64(14) . . ?
C28 C27 C26 108.02(13) . . ?
C28 C27 C32 120.26(14) . . ?
C32 C27 C26 131.60(15) . . ?
C6 C1 H1 119.7 . . ?
C2 C1 C6 120.69(15) . . ?
C2 C1 H1 119.7 . . ?
C24 C19 C18 118.29(13) . . ?
C20 C19 C24 119.43(14) . . ?
C20 C19 C18 122.24(14) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.87(15) . . ?
C23 C22 H22 119.6 . . ?
C25 C26 P1 130.98(12) . . ?
C25 C26 C27 106.89(13) . . ?
C27 C26 P1 121.36(11) . . ?
C27 C32 H32 120.7 . . ?
C31 C32 C27 118.67(15) . . ?
C31 C32 H32 120.7 . . ?
C17 C18 S1 112.83(11) . . ?
C17 C18 C19 123.47(14) . . ?
C19 C18 S1 123.69(11) . . ?
C24 C23 H23 125.9(13) . . ?
C22 C23 C24 120.66(16) . . ?
C22 C23 H23 113.0(12) . . ?
C1 C2 H2 120.5 . . ?
C1 C2 C3 119.10(15) . . ?
C3 C2 H2 120.5 . . ?
C28 C29 H29 128.7(11) . . ?
C30 C29 C28 118.13(16) . . ?
C30 C29 H29 112.9(11) . . ?
C5 C4 H4 126.3(12) . . ?
C3 C4 C5 120.10(16) . . ?
C3 C4 H4 113.1(11) . . ?
C13 C14 H14 119.1 . . ?
C13 C14 C15 121.71(15) . . ?
C15 C14 H14 119.1 . . ?
C21 C20 C19 120.98(16) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.45(15) . . ?
C4 C3 H3 119.3 . . ?
C16 C15 C14 120.90(15) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C29 C30 H30 119.1 . . ?
C29 C30 C31 121.77(16) . . ?
C31 C30 H30 119.1 . . ?
C32 C31 C30 120.72(15) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C38 C37 H37 120.1 . . ?
C36 C37 C38 119.80(16) . . ?
C36 C37 H37 120.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C7 C8 C17 0.82(16) . . . . ?
S1 C7 C8 C9 179.11(10) . . . . ?
P1 C33 C34 C35 -179.50(12) . . . . ?
P1 C33 C38 C37 -179.66(12) . . . . ?
P1 C10 C9 N1 173.65(11) . . . . ?
P1 C10 C9 C8 -9.3(3) . . . . ?
O1 P1 C33 C34 -139.81(12) . . . . ?
O1 P1 C33 C38 39.74(14) . . . . ?
O1 P1 C10 C11 -37.58(14) . . . . ?
O1 P1 C10 C9 147.38(14) . . . . ?
O1 P1 C26 C25 -150.43(13) . . . . ?
O1 P1 C26 C27 41.08(14) . . . . ?
N1 C12 C11 C10 1.11(16) . . . . ?
N1 C12 C11 C16 178.08(13) . . . . ?
N1 C12 C13 C14 -176.90(15) . . . . ?
N1 C5 C4 C3 178.65(14) . . . . ?
N2 C25 C17 C8 -176.98(13) . . . . ?
N2 C25 C17 C18 -1.2(2) . . . . ?
N2 C25 C26 P1 -167.96(11) . . . . ?
N2 C25 C26 C27 1.78(16) . . . . ?
N2 C28 C27 C26 -0.98(16) . . . . ?
N2 C28 C27 C32 -177.42(13) . . . . ?
N2 C28 C29 C30 176.63(15) . . . . ?
N2 C24 C19 C18 -4.6(2) . . . . ?
N2 C24 C19 C20 177.70(13) . . . . ?
N2 C24 C23 C22 -178.05(14) . . . . ?
C12 N1 C9 C10 2.68(16) . . . . ?
C12 N1 C9 C8 -174.87(12) . . . . ?
C12 N1 C5 C6 172.16(13) . . . . ?
C12 N1 C5 C4 -10.9(2) . . . . ?
C12 C11 C10 P1 -175.61(11) . . . . ?
C12 C11 C10 C9 0.51(16) . . . . ?
C12 C11 C16 C15 -0.6(2) . . . . ?
C12 C13 C14 C15 0.4(2) . . . . ?
C11 C12 C13 C14 -1.9(2) . . . . ?
C11 C10 C9 N1 -1.96(16) . . . . ?
C11 C10 C9 C8 175.12(15) . . . . ?
C11 C16 C15 C14 -0.9(2) . . . . ?
C33 P1 C10 C11 81.87(13) . . . . ?
C33 P1 C10 C9 -93.17(15) . . . . ?
C33 P1 C26 C25 90.02(15) . . . . ?
C33 P1 C26 C27 -78.47(13) . . . . ?
C33 C34 C35 C36 -1.0(2) . . . . ?
C33 C38 C37 C36 -0.7(2) . . . . ?
C25 N2 C28 C27 2.06(16) . . . . ?
C25 N2 C28 C29 -173.95(16) . . . . ?
C25 N2 C24 C19 8.1(2) . . . . ?
C25 N2 C24 C23 -170.41(14) . . . . ?
C25 C17 C8 C7 175.36(14) . . . . ?
C25 C17 C8 C9 -2.7(3) . . . . ?
C25 C17 C18 S1 -176.30(11) . . . . ?
C25 C17 C18 C19 4.5(2) . . . . ?
C17 C25 C26 P1 15.7(3) . . . . ?
C17 C25 C26 C27 -174.59(15) . . . . ?
C17 C8 C9 N1 178.07(13) . . . . ?
C17 C8 C9 C10 1.2(3) . . . . ?
C6 C7 C8 C17 177.78(13) . . . . ?
C6 C7 C8 C9 -3.9(2) . . . . ?
C6 C5 C4 C3 -4.4(2) . . . . ?
C6 C1 C2 C3 -1.3(2) . . . . ?
C7 S1 C18 C17 0.17(12) . . . . ?
C7 S1 C18 C19 179.34(13) . . . . ?
C7 C6 C5 N1 5.9(2) . . . . ?
C7 C6 C5 C4 -171.12(14) . . . . ?
C7 C6 C1 C2 173.77(14) . . . . ?
C7 C8 C9 N1 0.13(19) . . . . ?
C7 C8 C9 C10 -176.75(15) . . . . ?
C34 C33 C38 C37 -0.1(2) . . . . ?
C34 C35 C36 C37 0.2(2) . . . . ?
C28 N2 C25 C17 174.53(12) . . . . ?
C28 N2 C25 C26 -2.42(16) . . . . ?
C28 N2 C24 C19 -171.56(14) . . . . ?
C28 N2 C24 C23 9.9(2) . . . . ?
C28 C27 C26 P1 170.45(10) . . . . ?
C28 C27 C26 C25 -0.49(16) . . . . ?
C28 C27 C32 C31 0.4(2) . . . . ?
C28 C29 C30 C31 -0.8(3) . . . . ?
C10 P1 C33 C34 98.77(13) . . . . ?
C10 P1 C33 C38 -81.69(13) . . . . ?
C10 P1 C26 C25 -22.49(16) . . . . ?
C10 P1 C26 C27 169.01(11) . . . . ?
C10 C11 C16 C15 175.58(15) . . . . ?
C8 C17 C18 S1 0.26(16) . . . . ?
C8 C17 C18 C19 -178.92(13) . . . . ?
C35 C36 C37 C38 0.6(2) . . . . ?
C24 N2 C25 C17 -5.2(2) . . . . ?
C24 N2 C25 C26 177.84(13) . . . . ?
C24 N2 C28 C27 -178.22(13) . . . . ?
C24 N2 C28 C29 5.8(3) . . . . ?
C24 C19 C18 S1 179.31(11) . . . . ?
C24 C19 C18 C17 -1.6(2) . . . . ?
C24 C19 C20 C21 1.4(2) . . . . ?
C13 C12 C11 C10 -175.00(14) . . . . ?
C13 C12 C11 C16 2.0(2) . . . . ?
C13 C14 C15 C16 1.0(3) . . . . ?
C16 C11 C10 P1 7.9(2) . . . . ?
C16 C11 C10 C9 -175.97(15) . . . . ?
C9 N1 C12 C11 -2.29(15) . . . . ?
C9 N1 C12 C13 173.24(16) . . . . ?
C9 N1 C5 C6 -10.1(2) . . . . ?
C9 N1 C5 C4 166.88(14) . . . . ?
C21 C22 C23 C24 -0.8(2) . . . . ?
C38 C33 C34 C35 1.0(2) . . . . ?
C5 N1 C12 C11 175.76(13) . . . . ?
C5 N1 C12 C13 -8.7(3) . . . . ?
C5 N1 C9 C10 -175.50(13) . . . . ?
C5 N1 C9 C8 6.9(2) . . . . ?
C5 C6 C7 S1 177.48(11) . . . . ?
C5 C6 C7 C8 0.8(2) . . . . ?
C5 C6 C1 C2 -2.3(2) . . . . ?
C5 C4 C3 C2 0.9(2) . . . . ?
C27 C28 C29 C30 1.0(2) . . . . ?
C27 C32 C31 C30 -0.1(2) . . . . ?
C1 C6 C7 S1 1.4(2) . . . . ?
C1 C6 C7 C8 -175.29(14) . . . . ?
C1 C6 C5 N1 -177.84(13) . . . . ?
C1 C6 C5 C4 5.1(2) . . . . ?
C1 C2 C3 C4 2.0(2) . . . . ?
C19 C24 C23 C22 3.4(2) . . . . ?
C22 C21 C20 C19 1.3(2) . . . . ?
C26 P1 C33 C34 -17.10(14) . . . . ?
C26 P1 C33 C38 162.44(12) . . . . ?
C26 P1 C10 C11 -166.46(11) . . . . ?
C26 P1 C10 C9 18.49(17) . . . . ?
C26 C25 C17 C8 -0.9(3) . . . . ?
C26 C25 C17 C18 174.96(15) . . . . ?
C26 C27 C32 C31 -175.11(15) . . . . ?
C32 C27 C26 P1 -13.7(2) . . . . ?
C32 C27 C26 C25 175.39(15) . . . . ?
C18 S1 C7 C6 -177.55(13) . . . . ?
C18 S1 C7 C8 -0.57(12) . . . . ?
C18 C17 C8 C7 -0.68(17) . . . . ?
C18 C17 C8 C9 -178.73(14) . . . . ?
C18 C19 C20 C21 -176.20(15) . . . . ?
C23 C24 C19 C18 174.00(14) . . . . ?
C23 C24 C19 C20 -3.7(2) . . . . ?
C29 C28 C27 C26 175.57(14) . . . . ?
C29 C28 C27 C32 -0.9(2) . . . . ?
C29 C30 C31 C32 0.3(3) . . . . ?
C20 C21 C22 C23 -1.6(2) . . . . ?
C20 C19 C18 S1 -3.1(2) . . . . ?
C20 C19 C18 C17 176.02(14) . . . . ?

_olex2_exptl_crystal_mounting_method no
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 2379334'
loop_
_audit_author_name
_audit_author_address
'Yi Ren'
;ShanghaiTech University
China
;
_audit_update_record             
;
2024-08-23 deposited with the CCDC.	2024-10-07 downloaded from the CCDC.
;
_audit_creation_date             2023-01-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H39 N4 O P S'
_chemical_formula_sum            'C62 H39 N4 O P S'
_chemical_formula_weight         919.00
_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'
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'
P P 0.2955 0.4335 '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                   13.6771(8)
_cell_length_b                   14.4294(9)
_cell_length_c                   14.6848(9)
_cell_angle_alpha                60.57
_cell_angle_beta                 84.003(2)
_cell_angle_gamma                77.723(2)
_cell_volume                     2466.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9974
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      74.80
_cell_measurement_theta_min      3.46
_shelx_estimated_absorpt_T_max   0.885
_shelx_estimated_absorpt_T_min   0.788
_exptl_absorpt_coefficient_mu    1.252
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.4500
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1364 before and 0.0737 after correction.
The Ratio of minimum to maximum transmission is 0.5970.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_av_unetI/netI     0.0661
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25959
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         75.895
_diffrn_reflns_theta_min         4.399
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8735
_reflns_number_total             9816
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.117
_refine_diff_density_min         -0.972
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         9816
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0707
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0910P)²+2.8704P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1898
_refine_ls_wR_factor_ref         0.1949
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 H00Y-H00W
 2.1 with sigma of 0.001
 H01D-H012
 2.1 with sigma of 0.001
3.a Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00L(H00L), C00M(H00M), C00V(H00V), C00W(H00W), C00X(H00X),
 C00Y(H00Y), C00Z(H00Z), C012(H012), C014(H014), C015(H015), C016(H016),
 C018(H018), C019(H019), C01A(H01A), C01B(H01B), C01C(H01C), C01D(H01D),
 C01E(H01E), C01F(H01F), C01G(H01G), C01H(H01H), C01J(H01J), C01K(H01K),
 C01L(H01L), C01M(H01M), C01N(H01N), C01O(H01O), C01P(H01P), C01Q(H01Q),
 C01R(H01R), C01S(H01S), C01U(H01U), C01V(H01V), C01W(H01W), C01X(H01X),
 C01Y(H01Y), C01Z(H01Z), C020(H020)
;
_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 0.59813(4) 0.40853(5) 0.39541(5) 0.02807(15) Uani 1 1 d . . . . .
P002 P 0.44644(4) 0.85757(5) 0.32898(5) 0.02729(15) Uani 1 1 d . . . . .
O004 O 0.37210(14) 0.89977(15) 0.38801(15) 0.0350(4) Uani 1 1 d . . . . .
N006 N 0.67272(16) 0.62724(16) 0.50284(16) 0.0288(4) Uani 1 1 d . . . . .
N007 N 0.35677(15) 0.68799(16) 0.21227(16) 0.0269(4) Uani 1 1 d . . . . .
N008 N 0.97053(17) 0.37269(19) 0.68751(19) 0.0362(5) Uani 1 1 d . . . . .
C009 C 0.50107(17) 0.60514(19) 0.32769(18) 0.0261(5) Uani 1 1 d . . . . .
C00A C 0.57526(17) 0.59070(19) 0.39860(18) 0.0268(5) Uani 1 1 d . . . . .
C00B C 0.50623(19) 0.5139(2) 0.31807(19) 0.0294(5) Uani 1 1 d . . . . .
C00C C 0.39452(18) 0.79482(19) 0.27251(19) 0.0271(5) Uani 1 1 d . . . . .
N00D N 0.2874(2) 0.5333(2) 0.0018(2) 0.0501(7) Uani 1 1 d . . . . .
C00E C 0.59625(18) 0.66436(19) 0.42920(19) 0.0276(5) Uani 1 1 d . . . . .
C00F C 0.42344(17) 0.69637(18) 0.27322(18) 0.0258(5) Uani 1 1 d . . . . .
C00G C 0.28108(18) 0.78092(19) 0.17561(19) 0.0287(5) Uani 1 1 d . . . . .
C00H C 0.77045(19) 0.3464(2) 0.55666(19) 0.0294(5) Uani 1 1 d . . . . .
H00H H 0.752836 0.293770 0.543544 0.035 Uiso 1 1 calc R U . . .
C00I C 0.44552(19) 0.5109(2) 0.2462(2) 0.0308(5) Uani 1 1 d . . . . .
C00J C 0.49324(19) 0.9679(2) 0.2170(2) 0.0321(5) Uani 1 1 d . . . . .
C00K C 0.37258(19) 0.6025(2) 0.1886(2) 0.0293(5) Uani 1 1 d . . . . .
C00L C 0.85221(19) 0.3183(2) 0.6174(2) 0.0317(5) Uani 1 1 d . . . . .
H00L H 0.888124 0.245810 0.649324 0.038 Uiso 1 1 calc R U . . .
C00M C 1.0804(2) 0.2559(2) 0.6251(2) 0.0384(6) Uani 1 1 d . . . . .
H00M H 1.050799 0.298408 0.557692 0.046 Uiso 1 1 calc R U . . .
C00N C 0.30494(18) 0.84842(19) 0.2110(2) 0.0291(5) Uani 1 1 d . . . . .
C00O C 0.6017(2) 0.7985(2) 0.4664(2) 0.0344(5) Uani 1 1 d . . . . .
C00P C 0.63185(17) 0.48683(18) 0.44191(18) 0.0259(5) Uani 1 1 d . . . . .
C00Q C 0.73655(18) 0.5258(2) 0.53820(18) 0.0285(5) Uani 1 1 d . . . . .
C00R C 0.71182(18) 0.45089(19) 0.51321(18) 0.0269(5) Uani 1 1 d . . . . .
C00S C 0.55233(19) 0.7704(2) 0.4042(2) 0.0298(5) Uani 1 1 d . . . . .
C00T C 1.0476(2) 0.2820(2) 0.7042(2) 0.0353(6) Uani 1 1 d . . . . .
C00U C 0.88322(19) 0.3970(2) 0.63247(19) 0.0316(5) Uani 1 1 d . . . . .
C00V C 1.1566(2) 0.1674(3) 0.6453(3) 0.0462(7) Uani 1 1 d . . . . .
H00V H 1.178086 0.148458 0.591914 0.055 Uiso 1 1 calc R U . . .
C00W C 0.32573(19) 0.6058(2) 0.1058(2) 0.0367(6) Uani 1 1 d . . . . .
H00W H 0.282222 0.670967 0.061607 0.044 Uiso 1 1 calc DR U . . .
C00X C 0.2404(2) 0.9471(2) 0.1889(2) 0.0370(6) Uani 1 1 d . . . . .
H00X H 0.255903 0.993260 0.212129 0.044 Uiso 1 1 calc R U . . .
C00Y C 0.18866(18) 0.8120(2) 0.1231(2) 0.0366(6) Uani 1 1 d . . . . .
H00Y H 0.168510 0.764506 0.104316 0.044 Uiso 1 1 calc DR U . . .
C00Z C 0.5563(2) 0.9498(2) 0.1450(2) 0.0372(6) Uani 1 1 d . . . . .
H00Z H 0.577044 0.877998 0.155733 0.045 Uiso 1 1 calc R U . . .
C010 C 0.6737(2) 0.7082(2) 0.5292(2) 0.0331(5) Uani 1 1 d . . . . .
C011 C 0.9955(2) 0.4510(2) 0.7103(2) 0.0345(5) Uani 1 1 d . . . . .
C012 C 0.82645(18) 0.4976(2) 0.59109(19) 0.0323(5) Uani 1 1 d . . . . .
H012 H 0.848724 0.551735 0.598308 0.039 Uiso 1 1 calc DR U . . .
C013 C 0.3384(2) 0.5231(2) 0.0851(2) 0.0399(6) Uani 1 1 d . . . . .
C014 C 0.5896(2) 1.0341(3) 0.0578(2) 0.0451(7) Uani 1 1 d . . . . .
H014 H 0.632925 1.020236 0.009112 0.054 Uiso 1 1 calc R U . . .
C015 C 0.4602(2) 0.4252(2) 0.2232(2) 0.0405(6) Uani 1 1 d . . . . .
H015 H 0.507477 0.361593 0.263169 0.049 Uiso 1 1 calc R U . . .
C016 C 1.0918(2) 0.2203(3) 0.8023(2) 0.0457(7) Uani 1 1 d . . . . .
H016 H 1.069226 0.237391 0.856647 0.055 Uiso 1 1 calc R U . . .
C017 C 0.2776(2) 0.4440(2) -0.0097(2) 0.0423(7) Uani 1 1 d . . . . .
C018 C 0.1304(2) 0.9065(2) 0.1001(2) 0.0433(7) Uani 1 1 d . . . . .
H018 H 0.071142 0.928210 0.060611 0.052 Uiso 1 1 calc R U . . .
C019 C 0.5895(2) 0.8936(3) 0.4740(3) 0.0455(7) Uani 1 1 d . . . . .
H019 H 0.543304 0.956189 0.429770 0.055 Uiso 1 1 calc R U . . .
C01A C 1.0746(2) 0.5021(3) 0.6588(2) 0.0428(6) Uani 1 1 d . . . . .
H01A H 1.112433 0.484602 0.609464 0.051 Uiso 1 1 calc R U . . .
C01B C 0.1543(2) 0.9754(2) 0.1329(3) 0.0442(7) Uani 1 1 d . . . . .
H01B H 0.110627 1.042327 0.116235 0.053 Uiso 1 1 calc R U . . .
C01C C 0.7106(3) 0.8033(3) 0.6126(3) 0.0513(8) Uani 1 1 d . . . . .
H01C H 0.747736 0.805562 0.662438 0.062 Uiso 1 1 calc R U . . .
C01D C 0.7226(2) 0.7126(2) 0.6079(2) 0.0453(7) Uani 1 1 d . . . . .
H01D H 0.764374 0.649374 0.657512 0.054 Uiso 1 1 calc DR U . . .
C01E C 1.2014(2) 0.1067(3) 0.7429(3) 0.0530(8) Uani 1 1 d . . . . .
H01E H 1.254170 0.046934 0.756347 0.064 Uiso 1 1 calc R U . . .
C01F C 1.0991(3) 0.5790(3) 0.6789(3) 0.0536(8) Uani 1 1 d . . . . .
H01F H 1.154009 0.613377 0.643565 0.064 Uiso 1 1 calc R U . . .
C01G C 0.6448(3) 0.8958(3) 0.5462(3) 0.0523(8) Uani 1 1 d . . . . .
H01G H 0.637892 0.960482 0.550447 0.063 Uiso 1 1 calc R U . . .
C01H C 0.4089(3) 0.4299(2) 0.1452(3) 0.0467(7) Uani 1 1 d . . . . .
H01H H 0.420963 0.370362 0.131841 0.056 Uiso 1 1 calc R U . . .
C01I C 0.2340(3) 0.6373(3) -0.0690(3) 0.0542(9) Uani 1 1 d . . . . .
C01J C 0.9406(3) 0.4776(3) 0.7813(3) 0.0580(9) Uani 1 1 d . . . . .
H01J H 0.885731 0.443300 0.816780 0.070 Uiso 1 1 calc R U . . .
C01K C 1.1688(3) 0.1337(3) 0.8204(3) 0.0541(8) Uani 1 1 d . . . . .
H01K H 1.199750 0.092141 0.887274 0.065 Uiso 1 1 calc R U . . .
C01L C 0.2520(3) 0.3517(3) 0.0764(3) 0.0567(8) Uani 1 1 d . . . . .
H01L H 0.243282 0.347849 0.143141 0.068 Uiso 1 1 calc R U . . .
C01M C 1.0450(3) 0.6056(3) 0.7489(3) 0.0559(8) Uani 1 1 d . . . . .
H01M H 1.061662 0.658831 0.761660 0.067 Uiso 1 1 calc R U . . .
C01N C 0.5600(3) 1.1371(3) 0.0421(4) 0.0719(12) Uani 1 1 d . . . . .
H01N H 0.582992 1.195350 -0.017402 0.086 Uiso 1 1 calc R U . . .
C01O C 0.1299(3) 0.6629(3) -0.0602(4) 0.0667(11) Uani 1 1 d . . . . .
H01O H 0.094350 0.608825 -0.010854 0.080 Uiso 1 1 calc R U . . .
C01P C 0.9661(3) 0.5551(4) 0.8010(3) 0.0691(11) Uani 1 1 d . . . . .
H01P H 0.928791 0.572941 0.850373 0.083 Uiso 1 1 calc R U . . .
C01Q C 0.2879(3) 0.4488(3) -0.1062(3) 0.0596(9) Uani 1 1 d . . . . .
H01Q H 0.304228 0.511805 -0.165565 0.072 Uiso 1 1 calc R U . . .
C01R C 0.4633(4) 1.0721(3) 0.2002(4) 0.0791(15) Uani 1 1 d . . . . .
H01R H 0.419804 1.086209 0.248548 0.095 Uiso 1 1 calc R U . . .
C01S C 0.2395(4) 0.2663(3) 0.0640(4) 0.0799(14) Uani 1 1 d . . . . .
H01S H 0.222549 0.203104 0.122535 0.096 Uiso 1 1 calc R U . . .
C01U C 0.2517(4) 0.2722(3) -0.0340(4) 0.0863(16) Uani 1 1 d . . . . .
H01U H 0.243832 0.212837 -0.042102 0.104 Uiso 1 1 calc R U . . .
C01V C 0.2859(5) 0.7141(4) -0.1410(4) 0.0845(14) Uani 1 1 d . . . . .
H01V H 0.356731 0.697149 -0.144841 0.101 Uiso 1 1 calc R U . . .
C01W C 0.2746(4) 0.3620(4) -0.1168(4) 0.0791(14) Uani 1 1 d . . . . .
H01W H 0.281716 0.366176 -0.183717 0.095 Uiso 1 1 calc R U . . .
C01X C 0.0790(4) 0.7659(4) -0.1228(5) 0.0875(16) Uani 1 1 d . . . . .
H01X H 0.008871 0.783971 -0.114678 0.105 Uiso 1 1 calc R U . . .
C01Y C 0.1305(6) 0.8428(4) -0.1973(5) 0.102(2) Uani 1 1 d . . . . .
H01Y H 0.095033 0.913598 -0.241386 0.122 Uiso 1 1 calc R U . . .
C01Z C 0.4966(5) 1.1568(3) 0.1126(5) 0.117(3) Uani 1 1 d . . . . .
H01Z H 0.475496 1.228805 0.101118 0.141 Uiso 1 1 calc R U . . .
C020 C 0.2340(7) 0.8181(4) -0.2090(5) 0.114(2) Uani 1 1 d . . . . .
H020 H 0.268617 0.870735 -0.262100 0.137 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 C00B 1.723(3) . ?
S001 C00P 1.732(2) . ?
P002 O004 1.4922(18) . ?
P002 C00C 1.774(3) . ?
P002 C00J 1.813(3) . ?
P002 C00S 1.759(3) . ?
N006 C00E 1.407(3) . ?
N006 C00Q 1.407(3) . ?
N006 C010 1.403(3) . ?
N007 C00F 1.404(3) . ?
N007 C00G 1.406(3) . ?
N007 C00K 1.408(3) . ?
N008 C00T 1.427(3) . ?
N008 C00U 1.395(3) . ?
N008 C011 1.437(4) . ?
C009 C00A 1.440(3) . ?
C009 C00B 1.379(3) . ?
C009 C00F 1.431(3) . ?
C00A C00E 1.428(3) . ?
C00A C00P 1.387(3) . ?
C00B C00I 1.430(4) . ?
C00C C00F 1.386(3) . ?
C00C C00N 1.434(3) . ?
N00D C013 1.402(4) . ?
N00D C017 1.413(4) . ?
N00D C01I 1.424(4) . ?
C00E C00S 1.393(3) . ?
C00G C00N 1.412(4) . ?
C00G C00Y 1.420(4) . ?
C00H H00H 0.9500 . ?
C00H C00L 1.367(4) . ?
C00H C00R 1.404(3) . ?
C00I C00K 1.405(3) . ?
C00I C015 1.406(4) . ?
C00J C00Z 1.384(4) . ?
C00J C01R 1.372(4) . ?
C00K C00W 1.408(4) . ?
C00L H00L 0.9500 . ?
C00L C00U 1.411(4) . ?
C00M H00M 0.9500 . ?
C00M C00T 1.393(4) . ?
C00M C00V 1.390(4) . ?
C00N C00X 1.409(3) . ?
C00O C00S 1.437(4) . ?
C00O C010 1.408(4) . ?
C00O C019 1.405(4) . ?
C00P C00R 1.423(3) . ?
C00Q C00R 1.410(3) . ?
C00Q C012 1.399(4) . ?
C00T C016 1.388(4) . ?
C00U C012 1.354(3) . ?
C00V H00V 0.9500 . ?
C00V C01E 1.385(5) . ?
C00W H00W 0.9500 . ?
C00W C013 1.343(4) . ?
C00X H00X 0.9500 . ?
C00X C01B 1.378(4) . ?
C00Y H00Y 0.9500 . ?
C00Y C018 1.324(4) . ?
C00Z H00Z 0.9500 . ?
C00Z C014 1.383(4) . ?
C010 C01D 1.428(4) . ?
C011 C01A 1.380(4) . ?
C011 C01J 1.380(4) . ?
C012 H012 0.9500 . ?
C013 C01H 1.407(4) . ?
C014 H014 0.9500 . ?
C014 C01N 1.361(5) . ?
C015 H015 0.9500 . ?
C015 C01H 1.371(4) . ?
C016 H016 0.9500 . ?
C016 C01K 1.384(5) . ?
C017 C01L 1.395(5) . ?
C017 C01Q 1.377(5) . ?
C018 H018 0.9500 . ?
C018 C01B 1.402(4) . ?
C019 H019 0.9500 . ?
C019 C01G 1.380(5) . ?
C01A H01A 0.9500 . ?
C01A C01F 1.390(4) . ?
C01B H01B 0.9500 . ?
C01C H01C 0.9500 . ?
C01C C01D 1.319(4) . ?
C01C C01G 1.392(5) . ?
C01D H01D 0.9500 . ?
C01E H01E 0.9500 . ?
C01E C01K 1.379(5) . ?
C01F H01F 0.9500 . ?
C01F C01M 1.363(5) . ?
C01G H01G 0.9500 . ?
C01H H01H 0.9500 . ?
C01I C01O 1.402(6) . ?
C01I C01V 1.370(6) . ?
C01J H01J 0.9500 . ?
C01J C01P 1.400(5) . ?
C01K H01K 0.9500 . ?
C01L H01L 0.9500 . ?
C01L C01S 1.378(5) . ?
C01M H01M 0.9500 . ?
C01M C01P 1.376(6) . ?
C01N H01N 0.9500 . ?
C01N C01Z 1.379(6) . ?
C01O H01O 0.9500 . ?
C01O C01X 1.374(6) . ?
C01P H01P 0.9500 . ?
C01Q H01Q 0.9500 . ?
C01Q C01W 1.387(5) . ?
C01R H01R 0.9500 . ?
C01R C01Z 1.387(6) . ?
C01S H01S 0.9500 . ?
C01S C01U 1.393(7) . ?
C01U H01U 0.9500 . ?
C01U C01W 1.342(7) . ?
C01V H01V 0.9500 . ?
C01V C020 1.406(7) . ?
C01W H01W 0.9500 . ?
C01X H01X 0.9500 . ?
C01X C01Y 1.380(9) . ?
C01Y H01Y 0.9500 . ?
C01Y C020 1.399(10) . ?
C01Z H01Z 0.9500 . ?
C020 H020 0.9500 . ?

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
C00B S001 C00P 91.08(12) . . ?
O004 P002 C00C 113.47(11) . . ?
O004 P002 C00J 110.54(11) . . ?
O004 P002 C00S 112.71(11) . . ?
C00C P002 C00J 103.42(12) . . ?
C00S P002 C00C 110.25(11) . . ?
C00S P002 C00J 105.78(12) . . ?
C00E N006 C00Q 122.9(2) . . ?
C010 N006 C00E 108.5(2) . . ?
C010 N006 C00Q 128.6(2) . . ?
C00F N007 C00G 108.3(2) . . ?
C00F N007 C00K 122.9(2) . . ?
C00G N007 C00K 128.6(2) . . ?
C00T N008 C011 116.4(2) . . ?
C00U N008 C00T 122.2(2) . . ?
C00U N008 C011 120.1(2) . . ?
C00B C009 C00A 112.3(2) . . ?
C00B C009 C00F 118.5(2) . . ?
C00F C009 C00A 129.0(2) . . ?
C00E C00A C009 130.3(2) . . ?
C00P C00A C009 111.2(2) . . ?
C00P C00A C00E 118.5(2) . . ?
C009 C00B S001 112.66(19) . . ?
C009 C00B C00I 122.8(2) . . ?
C00I C00B S001 124.42(19) . . ?
C00F C00C P002 132.9(2) . . ?
C00F C00C C00N 106.4(2) . . ?
C00N C00C P002 120.68(17) . . ?
C013 N00D C017 123.4(2) . . ?
C013 N00D C01I 118.4(2) . . ?
C017 N00D C01I 117.9(2) . . ?
N006 C00E C00A 118.2(2) . . ?
C00S C00E N006 108.9(2) . . ?
C00S C00E C00A 132.8(2) . . ?
N007 C00F C009 117.9(2) . . ?
C00C C00F N007 109.6(2) . . ?
C00C C00F C009 132.3(2) . . ?
N007 C00G C00N 106.9(2) . . ?
N007 C00G C00Y 134.3(2) . . ?
C00N C00G C00Y 118.5(2) . . ?
C00L C00H H00H 119.1 . . ?
C00L C00H C00R 121.8(2) . . ?
C00R C00H H00H 119.1 . . ?
C00K C00I C00B 118.5(2) . . ?
C00K C00I C015 117.6(2) . . ?
C015 C00I C00B 123.7(2) . . ?
C00Z C00J P002 121.1(2) . . ?
C01R C00J P002 120.1(2) . . ?
C01R C00J C00Z 118.7(3) . . ?
C00I C00K N007 117.8(2) . . ?
C00I C00K C00W 117.6(2) . . ?
C00W C00K N007 124.4(2) . . ?
C00H C00L H00L 120.0 . . ?
C00H C00L C00U 120.0(2) . . ?
C00U C00L H00L 120.0 . . ?
C00T C00M H00M 120.1 . . ?
C00V C00M H00M 120.1 . . ?
C00V C00M C00T 119.8(3) . . ?
C00G C00N C00C 108.7(2) . . ?
C00X C00N C00C 131.1(2) . . ?
C00X C00N C00G 120.1(2) . . ?
C010 C00O C00S 108.3(2) . . ?
C019 C00O C00S 132.3(3) . . ?
C019 C00O C010 119.4(3) . . ?
C00A C00P S001 112.70(19) . . ?
C00A C00P C00R 123.2(2) . . ?
C00R C00P S001 124.06(18) . . ?
N006 C00Q C00R 118.2(2) . . ?
C012 C00Q N006 123.5(2) . . ?
C012 C00Q C00R 118.1(2) . . ?
C00H C00R C00P 123.8(2) . . ?
C00H C00R C00Q 118.0(2) . . ?
C00Q C00R C00P 118.2(2) . . ?
C00E C00S P002 131.9(2) . . ?
C00E C00S C00O 106.8(2) . . ?
C00O C00S P002 120.75(18) . . ?
C00M C00T N008 122.1(2) . . ?
C016 C00T N008 117.9(3) . . ?
C016 C00T C00M 119.9(3) . . ?
N008 C00U C00L 121.2(2) . . ?
C012 C00U N008 120.6(2) . . ?
C012 C00U C00L 118.2(2) . . ?
C00M C00V H00V 119.9 . . ?
C01E C00V C00M 120.2(3) . . ?
C01E C00V H00V 119.9 . . ?
C00K C00W H00W 117.8 . . ?
C013 C00W C00K 124.4(2) . . ?
C013 C00W H00W 117.8 . . ?
C00N C00X H00X 120.7 . . ?
C01B C00X C00N 118.6(3) . . ?
C01B C00X H00X 120.7 . . ?
C00G C00Y H00Y 119.8 . . ?
C018 C00Y C00G 120.5(3) . . ?
C018 C00Y H00Y 119.8 . . ?
C00J C00Z H00Z 119.3 . . ?
C014 C00Z C00J 121.3(3) . . ?
C014 C00Z H00Z 119.3 . . ?
N006 C010 C00O 107.3(2) . . ?
N006 C010 C01D 134.4(2) . . ?
C00O C010 C01D 118.0(2) . . ?
C01A C011 N008 119.5(2) . . ?
C01J C011 N008 121.1(3) . . ?
C01J C011 C01A 119.4(3) . . ?
C00Q C012 H012 118.4 . . ?
C00U C012 C00Q 123.1(2) . . ?
C00U C012 H012 118.4 . . ?
N00D C013 C01H 121.7(3) . . ?
C00W C013 N00D 120.5(3) . . ?
C00W C013 C01H 117.7(3) . . ?
C00Z C014 H014 120.2 . . ?
C01N C014 C00Z 119.5(3) . . ?
C01N C014 H014 120.2 . . ?
C00I C015 H015 118.7 . . ?
C01H C015 C00I 122.5(3) . . ?
C01H C015 H015 118.7 . . ?
C00T C016 H016 120.2 . . ?
C01K C016 C00T 119.5(3) . . ?
C01K C016 H016 120.2 . . ?
C01L C017 N00D 119.8(3) . . ?
C01Q C017 N00D 120.8(3) . . ?
C01Q C017 C01L 119.3(3) . . ?
C00Y C018 H018 119.3 . . ?
C00Y C018 C01B 121.3(3) . . ?
C01B C018 H018 119.3 . . ?
C00O C019 H019 120.1 . . ?
C01G C019 C00O 119.7(3) . . ?
C01G C019 H019 120.1 . . ?
C011 C01A H01A 119.9 . . ?
C011 C01A C01F 120.3(3) . . ?
C01F C01A H01A 119.9 . . ?
C00X C01B C018 120.8(3) . . ?
C00X C01B H01B 119.6 . . ?
C018 C01B H01B 119.6 . . ?
C01D C01C H01C 119.3 . . ?
C01D C01C C01G 121.5(3) . . ?
C01G C01C H01C 119.3 . . ?
C010 C01D H01D 119.5 . . ?
C01C C01D C010 120.9(3) . . ?
C01C C01D H01D 119.5 . . ?
C00V C01E H01E 120.2 . . ?
C01K C01E C00V 119.6(3) . . ?
C01K C01E H01E 120.2 . . ?
C01A C01F H01F 119.7 . . ?
C01M C01F C01A 120.5(3) . . ?
C01M C01F H01F 119.7 . . ?
C019 C01G C01C 120.0(3) . . ?
C019 C01G H01G 120.0 . . ?
C01C C01G H01G 120.0 . . ?
C013 C01H H01H 120.1 . . ?
C015 C01H C013 119.8(3) . . ?
C015 C01H H01H 120.1 . . ?
C01O C01I N00D 120.1(4) . . ?
C01V C01I N00D 119.4(4) . . ?
C01V C01I C01O 120.4(4) . . ?
C011 C01J H01J 120.1 . . ?
C011 C01J C01P 119.8(3) . . ?
C01P C01J H01J 120.1 . . ?
C016 C01K H01K 119.5 . . ?
C01E C01K C016 121.0(3) . . ?
C01E C01K H01K 119.5 . . ?
C017 C01L H01L 120.2 . . ?
C01S C01L C017 119.6(4) . . ?
C01S C01L H01L 120.2 . . ?
C01F C01M H01M 120.1 . . ?
C01F C01M C01P 119.9(3) . . ?
C01P C01M H01M 120.1 . . ?
C014 C01N H01N 120.0 . . ?
C014 C01N C01Z 120.0(3) . . ?
C01Z C01N H01N 120.0 . . ?
C01I C01O H01O 119.9 . . ?
C01X C01O C01I 120.3(5) . . ?
C01X C01O H01O 119.9 . . ?
C01J C01P H01P 119.9 . . ?
C01M C01P C01J 120.1(3) . . ?
C01M C01P H01P 119.9 . . ?
C017 C01Q H01Q 119.9 . . ?
C017 C01Q C01W 120.1(4) . . ?
C01W C01Q H01Q 119.9 . . ?
C00J C01R H01R 120.0 . . ?
C00J C01R C01Z 120.0(3) . . ?
C01Z C01R H01R 120.0 . . ?
C01L C01S H01S 119.9 . . ?
C01L C01S C01U 120.3(4) . . ?
C01U C01S H01S 119.9 . . ?
C01S C01U H01U 120.1 . . ?
C01W C01U C01S 119.8(4) . . ?
C01W C01U H01U 120.1 . . ?
C01I C01V H01V 120.1 . . ?
C01I C01V C020 119.7(6) . . ?
C020 C01V H01V 120.1 . . ?
C01Q C01W H01W 119.5 . . ?
C01U C01W C01Q 120.9(4) . . ?
C01U C01W H01W 119.5 . . ?
C01O C01X H01X 120.2 . . ?
C01O C01X C01Y 119.6(5) . . ?
C01Y C01X H01X 120.2 . . ?
C01X C01Y H01Y 119.5 . . ?
C01X C01Y C020 121.0(5) . . ?
C020 C01Y H01Y 119.5 . . ?
C01N C01Z C01R 120.4(4) . . ?
C01N C01Z H01Z 119.8 . . ?
C01R C01Z H01Z 119.8 . . ?
C01V C020 H020 120.6 . . ?
C01Y C020 C01V 118.9(6) . . ?
C01Y C020 H020 120.6 . . ?

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
S001 C00B C00I C00K 179.47(19) . . . . ?
S001 C00B C00I C015 -6.2(4) . . . . ?
S001 C00P C00R C00H -2.2(3) . . . . ?
S001 C00P C00R C00Q 174.92(18) . . . . ?
P002 C00C C00F N007 -177.91(19) . . . . ?
P002 C00C C00F C009 6.5(4) . . . . ?
P002 C00C C00N C00G 179.65(17) . . . . ?
P002 C00C C00N C00X -4.6(4) . . . . ?
P002 C00J C00Z C014 177.9(2) . . . . ?
P002 C00J C01R C01Z -177.8(5) . . . . ?
O004 P002 C00C C00F -130.7(2) . . . . ?
O004 P002 C00C C00N 49.9(2) . . . . ?
O004 P002 C00J C00Z -174.1(2) . . . . ?
O004 P002 C00J C01R 3.4(4) . . . . ?
O004 P002 C00S C00E 124.4(2) . . . . ?
O004 P002 C00S C00O -45.8(2) . . . . ?
N006 C00E C00S P002 -172.6(2) . . . . ?
N006 C00E C00S C00O -1.4(3) . . . . ?
N006 C00Q C00R C00H -174.2(2) . . . . ?
N006 C00Q C00R C00P 8.5(3) . . . . ?
N006 C00Q C012 C00U 174.3(2) . . . . ?
N006 C010 C01D C01C 178.5(3) . . . . ?
N007 C00G C00N C00C -1.7(3) . . . . ?
N007 C00G C00N C00X -178.0(2) . . . . ?
N007 C00G C00Y C018 178.3(3) . . . . ?
N007 C00K C00W C013 -177.8(3) . . . . ?
N008 C00T C016 C01K -178.1(3) . . . . ?
N008 C00U C012 C00Q -177.8(2) . . . . ?
N008 C011 C01A C01F 179.2(3) . . . . ?
N008 C011 C01J C01P -179.2(3) . . . . ?
C009 C00A C00E N006 178.5(2) . . . . ?
C009 C00A C00E C00S 1.9(4) . . . . ?
C009 C00A C00P S001 1.4(3) . . . . ?
C009 C00A C00P C00R 178.8(2) . . . . ?
C009 C00B C00I C00K -4.7(4) . . . . ?
C009 C00B C00I C015 169.6(3) . . . . ?
C00A C009 C00B S001 1.2(3) . . . . ?
C00A C009 C00B C00I -175.1(2) . . . . ?
C00A C009 C00F N007 -176.7(2) . . . . ?
C00A C009 C00F C00C -1.4(4) . . . . ?
C00A C00E C00S P002 4.2(4) . . . . ?
C00A C00E C00S C00O 175.4(3) . . . . ?
C00A C00P C00R C00H -179.2(2) . . . . ?
C00A C00P C00R C00Q -2.1(3) . . . . ?
C00B S001 C00P C00A -0.69(19) . . . . ?
C00B S001 C00P C00R -178.0(2) . . . . ?
C00B C009 C00A C00E 179.1(2) . . . . ?
C00B C009 C00A C00P -1.7(3) . . . . ?
C00B C009 C00F N007 -0.3(3) . . . . ?
C00B C009 C00F C00C 175.0(2) . . . . ?
C00B C00I C00K N007 -6.1(4) . . . . ?
C00B C00I C00K C00W 169.2(2) . . . . ?
C00B C00I C015 C01H -172.1(3) . . . . ?
C00C P002 C00J C00Z -52.3(3) . . . . ?
C00C P002 C00J C01R 125.2(3) . . . . ?
C00C P002 C00S C00E -3.6(3) . . . . ?
C00C P002 C00S C00O -173.7(2) . . . . ?
C00C C00N C00X C01B -175.2(3) . . . . ?
N00D C013 C01H C015 177.2(3) . . . . ?
N00D C017 C01L C01S 178.0(4) . . . . ?
N00D C017 C01Q C01W -177.7(4) . . . . ?
N00D C01I C01O C01X 174.7(4) . . . . ?
N00D C01I C01V C020 -178.0(4) . . . . ?
C00E N006 C00Q C00R -11.5(3) . . . . ?
C00E N006 C00Q C012 164.3(2) . . . . ?
C00E N006 C010 C00O -3.8(3) . . . . ?
C00E N006 C010 C01D 169.5(3) . . . . ?
C00E C00A C00P S001 -179.19(17) . . . . ?
C00E C00A C00P C00R -1.8(3) . . . . ?
C00F N007 C00G C00N 2.6(3) . . . . ?
C00F N007 C00G C00Y -170.6(3) . . . . ?
C00F N007 C00K C00I 14.1(3) . . . . ?
C00F N007 C00K C00W -160.9(2) . . . . ?
C00F C009 C00A C00E -4.4(4) . . . . ?
C00F C009 C00A C00P 174.9(2) . . . . ?
C00F C009 C00B S001 -175.78(17) . . . . ?
C00F C009 C00B C00I 8.0(4) . . . . ?
C00F C00C C00N C00G 0.1(3) . . . . ?
C00F C00C C00N C00X 175.9(3) . . . . ?
C00G N007 C00F C009 173.6(2) . . . . ?
C00G N007 C00F C00C -2.6(3) . . . . ?
C00G N007 C00K C00I -171.4(2) . . . . ?
C00G N007 C00K C00W 13.6(4) . . . . ?
C00G C00N C00X C01B 0.2(4) . . . . ?
C00G C00Y C018 C01B -4.4(5) . . . . ?
C00H C00L C00U N008 -175.2(2) . . . . ?
C00H C00L C00U C012 4.1(4) . . . . ?
C00I C00K C00W C013 7.2(4) . . . . ?
C00I C015 C01H C013 -0.1(5) . . . . ?
C00J P002 C00C C00F 109.5(3) . . . . ?
C00J P002 C00C C00N -69.8(2) . . . . ?
C00J P002 C00S C00E -114.7(3) . . . . ?
C00J P002 C00S C00O 75.1(2) . . . . ?
C00J C00Z C014 C01N 0.0(5) . . . . ?
C00J C01R C01Z C01N -0.2(10) . . . . ?
C00K N007 C00F C009 -10.9(3) . . . . ?
C00K N007 C00F C00C 172.8(2) . . . . ?
C00K N007 C00G C00N -172.5(2) . . . . ?
C00K N007 C00G C00Y 14.2(4) . . . . ?
C00K C00I C015 C01H 2.3(5) . . . . ?
C00K C00W C013 N00D 179.1(3) . . . . ?
C00K C00W C013 C01H -5.1(5) . . . . ?
C00L C00H C00R C00P 174.0(2) . . . . ?
C00L C00H C00R C00Q -3.2(4) . . . . ?
C00L C00U C012 C00Q 2.9(4) . . . . ?
C00M C00T C016 C01K 0.6(5) . . . . ?
C00M C00V C01E C01K 1.0(5) . . . . ?
C00N C00C C00F N007 1.5(3) . . . . ?
C00N C00C C00F C009 -174.0(2) . . . . ?
C00N C00G C00Y C018 5.7(4) . . . . ?
C00N C00X C01B C018 1.1(5) . . . . ?
C00O C010 C01D C01C -8.7(5) . . . . ?
C00O C019 C01G C01C -1.5(6) . . . . ?
C00P S001 C00B C009 -0.29(19) . . . . ?
C00P S001 C00B C00I 175.9(2) . . . . ?
C00P C00A C00E N006 -0.7(3) . . . . ?
C00P C00A C00E C00S -177.3(3) . . . . ?
C00Q N006 C00E C00A 7.5(3) . . . . ?
C00Q N006 C00E C00S -175.1(2) . . . . ?
C00Q N006 C010 C00O 174.4(2) . . . . ?
C00Q N006 C010 C01D -12.2(5) . . . . ?
C00R C00H C00L C00U -3.9(4) . . . . ?
C00R C00Q C012 C00U -9.9(4) . . . . ?
C00S P002 C00C C00F -3.2(3) . . . . ?
C00S P002 C00C C00N 177.45(19) . . . . ?
C00S P002 C00J C00Z 63.6(3) . . . . ?
C00S P002 C00J C01R -118.9(3) . . . . ?
C00S C00O C010 N006 2.9(3) . . . . ?
C00S C00O C010 C01D -171.7(3) . . . . ?
C00S C00O C019 C01G 176.4(3) . . . . ?
C00T N008 C00U C00L 19.1(4) . . . . ?
C00T N008 C00U C012 -160.1(2) . . . . ?
C00T N008 C011 C01A 58.4(3) . . . . ?
C00T N008 C011 C01J -122.8(3) . . . . ?
C00T C00M C00V C01E -1.4(5) . . . . ?
C00T C016 C01K C01E -1.0(5) . . . . ?
C00U N008 C00T C00M 43.6(4) . . . . ?
C00U N008 C00T C016 -137.8(3) . . . . ?
C00U N008 C011 C01A -109.0(3) . . . . ?
C00U N008 C011 C01J 69.7(4) . . . . ?
C00V C00M C00T N008 179.2(3) . . . . ?
C00V C00M C00T C016 0.6(4) . . . . ?
C00V C01E C01K C016 0.2(5) . . . . ?
C00W C013 C01H C015 1.4(5) . . . . ?
C00Y C00G C00N C00C 172.8(2) . . . . ?
C00Y C00G C00N C00X -3.5(4) . . . . ?
C00Y C018 C01B C00X 1.0(5) . . . . ?
C00Z C00J C01R C01Z -0.3(8) . . . . ?
C00Z C014 C01N C01Z -0.5(7) . . . . ?
C010 N006 C00E C00A -174.1(2) . . . . ?
C010 N006 C00E C00S 3.3(3) . . . . ?
C010 N006 C00Q C00R 170.4(2) . . . . ?
C010 N006 C00Q C012 -13.8(4) . . . . ?
C010 C00O C00S P002 171.44(19) . . . . ?
C010 C00O C00S C00E -0.9(3) . . . . ?
C010 C00O C019 C01G -2.9(5) . . . . ?
C011 N008 C00T C00M -123.6(3) . . . . ?
C011 N008 C00T C016 55.1(4) . . . . ?
C011 N008 C00U C00L -174.1(2) . . . . ?
C011 N008 C00U C012 6.6(4) . . . . ?
C011 C01A C01F C01M -0.5(5) . . . . ?
C011 C01J C01P C01M 0.7(6) . . . . ?
C012 C00Q C00R C00H 9.7(3) . . . . ?
C012 C00Q C00R C00P -167.6(2) . . . . ?
C013 N00D C017 C01L 44.9(5) . . . . ?
C013 N00D C017 C01Q -138.5(4) . . . . ?
C013 N00D C01I C01O -100.8(4) . . . . ?
C013 N00D C01I C01V 74.8(5) . . . . ?
C014 C01N C01Z C01R 0.6(10) . . . . ?
C015 C00I C00K N007 179.2(2) . . . . ?
C015 C00I C00K C00W -5.4(4) . . . . ?
C017 N00D C013 C00W -164.2(3) . . . . ?
C017 N00D C013 C01H 20.1(5) . . . . ?
C017 N00D C01I C01O 72.8(4) . . . . ?
C017 N00D C01I C01V -111.5(4) . . . . ?
C017 C01L C01S C01U -0.4(7) . . . . ?
C017 C01Q C01W C01U -0.1(7) . . . . ?
C019 C00O C00S P002 -7.8(4) . . . . ?
C019 C00O C00S C00E 179.8(3) . . . . ?
C019 C00O C010 N006 -177.7(3) . . . . ?
C019 C00O C010 C01D 7.7(4) . . . . ?
C01A C011 C01J C01P -0.5(5) . . . . ?
C01A C01F C01M C01P 0.7(6) . . . . ?
C01D C01C C01G C019 0.7(6) . . . . ?
C01F C01M C01P C01J -0.7(6) . . . . ?
C01G C01C C01D C010 4.5(5) . . . . ?
C01I N00D C013 C00W 9.0(5) . . . . ?
C01I N00D C013 C01H -166.7(3) . . . . ?
C01I N00D C017 C01L -128.4(4) . . . . ?
C01I N00D C017 C01Q 48.2(5) . . . . ?
C01I C01O C01X C01Y 2.7(7) . . . . ?
C01I C01V C020 C01Y 3.9(9) . . . . ?
C01J C011 C01A C01F 0.4(5) . . . . ?
C01L C017 C01Q C01W -1.1(6) . . . . ?
C01L C01S C01U C01W -0.8(8) . . . . ?
C01O C01I C01V C020 -2.4(7) . . . . ?
C01O C01X C01Y C020 -1.2(8) . . . . ?
C01Q C017 C01L C01S 1.3(6) . . . . ?
C01R C00J C00Z C014 0.4(5) . . . . ?
C01S C01U C01W C01Q 1.0(8) . . . . ?
C01V C01I C01O C01X -0.9(6) . . . . ?
C01X C01Y C020 C01V -2.1(9) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 313.1 85.0 ?

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

data_cu_thb2_p_s_0ma
_database_code_depnum_ccdc_archive 'CCDC 2379336'
loop_
_audit_author_name
_audit_author_address
'Yi Ren'
;ShanghaiTech University
China
;
_audit_update_record             
;
2024-08-23 deposited with the CCDC.	2024-10-07 downloaded from the CCDC.
;
_audit_creation_date             2022-01-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H21 N2 P S2'
_chemical_formula_sum            'C38 H21 N2 P S2'
_chemical_formula_weight         600.66
_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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   20.9037(14)
_cell_length_b                   14.1564(9)
_cell_length_c                   21.8058(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6452.8(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9146
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      74.51
_cell_measurement_theta_min      3.72
_shelx_estimated_absorpt_T_max   0.811
_shelx_estimated_absorpt_T_min   0.669
_exptl_absorpt_coefficient_mu    2.181
_exptl_absorpt_correction_T_max  0.0872
_exptl_absorpt_correction_T_min  0.0111
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0749 before and 0.0476 after correction.
The Ratio of minimum to maximum transmission is 0.1273.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_colour_lustre     .
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2480
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            34064
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.468
_diffrn_reflns_theta_min         4.282
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6279
_reflns_number_total             6576
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.737
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         6576
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0628
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1355P)²+0.9845P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1739
_refine_ls_wR_factor_ref         0.1754
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C008(H008), C00A(H00A), C00C(H00C), C00F(H00F), C00G(H00G), C00N(H00N),
 C00S(H00S), C00T(H00T), C00U(H00U), C00W(H00W), C00X(H00X), C00Y(H00Y),
 C00Z(H00Z), C010(H010), C011(H011), C012(H012), C013(H013), C014(H014),
 C015(H015), C016(H016), C017(H017)
;
_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 0.62604(2) 0.69513(3) 0.52376(2) 0.04416(16) Uani 1 1 d . . . . .
S002 S 0.27925(2) 0.72854(4) 0.43788(2) 0.04872(17) Uani 1 1 d . . . . .
P003 P 0.36806(2) 0.71661(3) 0.45856(2) 0.04092(16) Uani 1 1 d . . . . .
N004 N 0.38916(7) 0.61345(11) 0.49351(7) 0.0415(3) Uani 1 1 d . . . . .
N005 N 0.41954(7) 0.72506(11) 0.39808(7) 0.0427(3) Uani 1 1 d . . . . .
C006 C 0.55606(8) 0.57357(12) 0.59975(8) 0.0429(4) Uani 1 1 d . . . . .
C007 C 0.48569(8) 0.73942(12) 0.40739(8) 0.0411(4) Uani 1 1 d . . . . .
C008 C 0.67562(9) 0.87182(15) 0.30991(9) 0.0514(4) Uani 1 1 d . . . . .
H008 H 0.696127 0.899065 0.275291 0.062 Uiso 1 1 calc R U . . .
C009 C 0.49710(9) 0.52702(12) 0.61350(8) 0.0426(4) Uani 1 1 d . . . . .
C00A C 0.61197(9) 0.84807(14) 0.30656(9) 0.0482(4) Uani 1 1 d . . . . .
H00A H 0.589104 0.859761 0.269683 0.058 Uiso 1 1 calc R U . . .
C00B C 0.44798(8) 0.60632(12) 0.52540(8) 0.0403(4) Uani 1 1 d . . . . .
C00C C 0.49608(9) 0.46493(13) 0.66445(8) 0.0460(4) Uani 1 1 d . . . . .
H00C H 0.457277 0.434045 0.675053 0.055 Uiso 1 1 calc R U . . .
C00D C 0.52214(9) 0.71150(12) 0.45907(8) 0.0412(4) Uani 1 1 d . . . . .
C00E C 0.51278(9) 0.78379(12) 0.35718(8) 0.0425(4) Uani 1 1 d . . . . .
C00F C 0.71060(9) 0.85635(14) 0.36374(9) 0.0498(4) Uani 1 1 d . . . . .
H00F H 0.754236 0.874789 0.366055 0.060 Uiso 1 1 calc R U . . .
C00G C 0.61081(9) 0.55364(14) 0.63550(9) 0.0480(4) Uani 1 1 d . . . . .
H00G H 0.650274 0.583478 0.625913 0.058 Uiso 1 1 calc R U . . .
C00H C 0.57992(9) 0.80676(12) 0.35663(8) 0.0435(4) Uani 1 1 d . . . . .
C00I C 0.50561(8) 0.65292(12) 0.51051(8) 0.0412(4) Uani 1 1 d . . . . .
C00J C 0.40557(9) 0.75958(13) 0.33848(8) 0.0441(4) Uani 1 1 d . . . . .
C00K C 0.46206(9) 0.79691(13) 0.31255(9) 0.0443(4) Uani 1 1 d . . . . .
C00L C 0.44274(8) 0.54526(12) 0.57493(8) 0.0421(4) Uani 1 1 d . . . . .
C00M C 0.55769(8) 0.63668(13) 0.54858(8) 0.0424(4) Uani 1 1 d . . . . .
C00N C 0.54987(10) 0.44847(14) 0.69877(9) 0.0499(4) Uani 1 1 d . . . . .
H00N H 0.547726 0.407169 0.733050 0.060 Uiso 1 1 calc R U . . .
C00O C 0.34628(9) 0.54985(13) 0.52339(8) 0.0424(4) Uani 1 1 d . . . . .
C00P C 0.58606(9) 0.73869(13) 0.45995(8) 0.0424(4) Uani 1 1 d . . . . .
C00Q C 0.39373(9) 0.80707(13) 0.51116(9) 0.0440(4) Uani 1 1 d . . . . .
C00R C 0.61644(9) 0.78754(12) 0.41084(9) 0.0429(4) Uani 1 1 d . . . . .
C00S C 0.28497(9) 0.52240(14) 0.50598(9) 0.0475(4) Uani 1 1 d . . . . .
H00S H 0.265365 0.547260 0.470137 0.057 Uiso 1 1 calc R U . . .
C00T C 0.34390(9) 0.44454(13) 0.61148(9) 0.0474(4) Uani 1 1 d . . . . .
H00T H 0.363210 0.417902 0.646922 0.057 Uiso 1 1 calc R U . . .
C00U C 0.41453(10) 0.89497(14) 0.48915(10) 0.0515(4) Uani 1 1 d . . . . .
H00U H 0.420398 0.904671 0.446415 0.062 Uiso 1 1 calc R U . . .
C00V C 0.37765(9) 0.50919(13) 0.57441(8) 0.0428(4) Uani 1 1 d . . . . .
C00W C 0.68144(9) 0.81434(13) 0.41319(9) 0.0467(4) Uani 1 1 d . . . . .
H00W H 0.705381 0.803162 0.449500 0.056 Uiso 1 1 calc R U . . .
C00X C 0.34852(10) 0.75480(14) 0.30557(9) 0.0496(4) Uani 1 1 d . . . . .
H00X H 0.311428 0.726439 0.322735 0.059 Uiso 1 1 calc R U . . .
C00Y C 0.60779(10) 0.49189(14) 0.68380(9) 0.0506(4) Uani 1 1 d . . . . .
H00Y H 0.645113 0.478600 0.707111 0.061 Uiso 1 1 calc R U . . .
C00Z C 0.45941(10) 0.83491(14) 0.25322(9) 0.0503(4) Uani 1 1 d . . . . .
H00Z H 0.496635 0.861348 0.235048 0.060 Uiso 1 1 calc R U . . .
C010 C 0.25359(9) 0.45758(14) 0.54277(11) 0.0509(4) Uani 1 1 d . . . . .
H010 H 0.211638 0.437845 0.531993 0.061 Uiso 1 1 calc R U . . .
C011 C 0.40218(10) 0.83362(16) 0.22131(9) 0.0547(5) Uani 1 1 d . . . . .
H011 H 0.400003 0.860832 0.181546 0.066 Uiso 1 1 calc R U . . .
C012 C 0.28207(9) 0.42080(14) 0.59505(10) 0.0508(4) Uani 1 1 d . . . . .
H012 H 0.258540 0.378329 0.620139 0.061 Uiso 1 1 calc R U . . .
C013 C 0.34763(10) 0.79276(15) 0.24695(10) 0.0548(5) Uani 1 1 d . . . . .
H013 H 0.309149 0.790923 0.223805 0.066 Uiso 1 1 calc R U . . .
C014 C 0.38509(10) 0.79391(14) 0.57368(10) 0.0499(4) Uani 1 1 d . . . . .
H014 H 0.370302 0.734798 0.588659 0.060 Uiso 1 1 calc R U . . .
C015 C 0.42642(11) 0.96729(15) 0.53011(12) 0.0591(5) Uani 1 1 d . . . . .
H015 H 0.439889 1.027232 0.515376 0.071 Uiso 1 1 calc R U . . .
C016 C 0.41885(11) 0.95301(16) 0.59255(12) 0.0616(5) Uani 1 1 d . . . . .
H016 H 0.428031 1.002712 0.620466 0.074 Uiso 1 1 calc R U . . .
C017 C 0.39798(11) 0.86669(16) 0.61433(10) 0.0598(5) Uani 1 1 d . . . . .
H017 H 0.392473 0.857247 0.657140 0.072 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 C00M 1.7374(18) . ?
S001 C00P 1.7362(18) . ?
S002 P003 1.9177(7) . ?
P003 N004 1.7054(16) . ?
P003 N005 1.7064(16) . ?
P003 C00Q 1.8011(19) . ?
N004 C00B 1.416(2) . ?
N004 C00O 1.428(2) . ?
N005 C007 1.412(2) . ?
N005 C00J 1.419(2) . ?
C006 C009 1.429(3) . ?
C006 C00G 1.413(3) . ?
C006 C00M 1.430(3) . ?
C007 C00D 1.417(3) . ?
C007 C00E 1.383(2) . ?
C008 H008 0.9500 . ?
C008 C00A 1.374(3) . ?
C008 C00F 1.400(3) . ?
C009 C00C 1.417(3) . ?
C009 C00L 1.437(3) . ?
C00A H00A 0.9500 . ?
C00A C00H 1.408(3) . ?
C00B C00I 1.411(2) . ?
C00B C00L 1.388(2) . ?
C00C H00C 0.9500 . ?
C00C C00N 1.371(3) . ?
C00D C00I 1.437(2) . ?
C00D C00P 1.391(3) . ?
C00E C00H 1.441(3) . ?
C00E C00K 1.451(3) . ?
C00F H00F 0.9500 . ?
C00F C00W 1.374(3) . ?
C00G H00G 0.9500 . ?
C00G C00Y 1.370(3) . ?
C00H C00R 1.433(3) . ?
C00I C00M 1.388(2) . ?
C00J C00K 1.412(3) . ?
C00J C00X 1.394(3) . ?
C00K C00Z 1.402(3) . ?
C00L C00V 1.453(3) . ?
C00N H00N 0.9500 . ?
C00N C00Y 1.397(3) . ?
C00O C00S 1.392(3) . ?
C00O C00V 1.414(3) . ?
C00P C00R 1.424(3) . ?
C00Q C00U 1.403(3) . ?
C00Q C014 1.388(3) . ?
C00R C00W 1.412(3) . ?
C00S H00S 0.9500 . ?
C00S C010 1.384(3) . ?
C00T H00T 0.9500 . ?
C00T C00V 1.410(3) . ?
C00T C012 1.383(3) . ?
C00U H00U 0.9500 . ?
C00U C015 1.381(3) . ?
C00W H00W 0.9500 . ?
C00X H00X 0.9500 . ?
C00X C013 1.387(3) . ?
C00Y H00Y 0.9500 . ?
C00Z H00Z 0.9500 . ?
C00Z C011 1.384(3) . ?
C010 H010 0.9500 . ?
C010 C012 1.387(3) . ?
C011 H011 0.9500 . ?
C011 C013 1.395(3) . ?
C012 H012 0.9500 . ?
C013 H013 0.9500 . ?
C014 H014 0.9500 . ?
C014 C017 1.386(3) . ?
C015 H015 0.9500 . ?
C015 C016 1.385(4) . ?
C016 H016 0.9500 . ?
C016 C017 1.382(3) . ?
C017 H017 0.9500 . ?

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
C00P S001 C00M 91.32(9) . . ?
N004 P003 S002 115.53(6) . . ?
N004 P003 N005 104.02(7) . . ?
N004 P003 C00Q 104.31(8) . . ?
N005 P003 S002 115.00(6) . . ?
N005 P003 C00Q 104.74(8) . . ?
C00Q P003 S002 112.05(6) . . ?
C00B N004 P003 120.34(12) . . ?
C00B N004 C00O 106.03(14) . . ?
C00O N004 P003 125.55(12) . . ?
C007 N005 P003 121.09(12) . . ?
C007 N005 C00J 106.48(14) . . ?
C00J N005 P003 127.04(13) . . ?
C009 C006 C00M 118.18(16) . . ?
C00G C006 C009 119.38(17) . . ?
C00G C006 C00M 122.41(17) . . ?
N005 C007 C00D 126.93(16) . . ?
C00E C007 N005 110.62(16) . . ?
C00E C007 C00D 122.42(17) . . ?
C00A C008 H008 119.6 . . ?
C00A C008 C00F 120.80(18) . . ?
C00F C008 H008 119.6 . . ?
C006 C009 C00L 118.44(16) . . ?
C00C C009 C006 117.61(17) . . ?
C00C C009 C00L 123.95(17) . . ?
C008 C00A H00A 119.3 . . ?
C008 C00A C00H 121.40(18) . . ?
C00H C00A H00A 119.3 . . ?
C00I C00B N004 126.50(16) . . ?
C00L C00B N004 110.98(15) . . ?
C00L C00B C00I 122.52(16) . . ?
C009 C00C H00C 119.3 . . ?
C00N C00C C009 121.42(18) . . ?
C00N C00C H00C 119.3 . . ?
C007 C00D C00I 130.73(17) . . ?
C00P C00D C007 116.78(16) . . ?
C00P C00D C00I 112.33(16) . . ?
C007 C00E C00H 120.51(16) . . ?
C007 C00E C00K 106.85(16) . . ?
C00H C00E C00K 132.64(17) . . ?
C008 C00F H00F 120.2 . . ?
C00W C00F C008 119.59(18) . . ?
C00W C00F H00F 120.2 . . ?
C006 C00G H00G 119.5 . . ?
C00Y C00G C006 120.93(19) . . ?
C00Y C00G H00G 119.5 . . ?
C00A C00H C00E 124.30(17) . . ?
C00A C00H C00R 117.71(17) . . ?
C00R C00H C00E 117.99(16) . . ?
C00B C00I C00D 130.89(16) . . ?
C00M C00I C00B 117.03(16) . . ?
C00M C00I C00D 111.94(16) . . ?
C00K C00J N005 108.88(16) . . ?
C00X C00J N005 129.13(17) . . ?
C00X C00J C00K 121.86(17) . . ?
C00J C00K C00E 107.14(16) . . ?
C00Z C00K C00E 134.16(19) . . ?
C00Z C00K C00J 118.69(18) . . ?
C009 C00L C00V 132.98(17) . . ?
C00B C00L C009 120.33(16) . . ?
C00B C00L C00V 106.66(16) . . ?
C006 C00M S001 124.08(13) . . ?
C00I C00M S001 112.32(14) . . ?
C00I C00M C006 123.46(16) . . ?
C00C C00N H00N 119.7 . . ?
C00C C00N C00Y 120.58(18) . . ?
C00Y C00N H00N 119.7 . . ?
C00S C00O N004 129.02(17) . . ?
C00S C00O C00V 121.87(17) . . ?
C00V C00O N004 108.94(15) . . ?
C00D C00P S001 112.04(14) . . ?
C00D C00P C00R 123.53(17) . . ?
C00R C00P S001 124.09(14) . . ?
C00U C00Q P003 120.35(15) . . ?
C014 C00Q P003 119.44(15) . . ?
C014 C00Q C00U 119.70(18) . . ?
C00P C00R C00H 118.35(17) . . ?
C00W C00R C00H 119.45(17) . . ?
C00W C00R C00P 122.17(17) . . ?
C00O C00S H00S 121.2 . . ?
C010 C00S C00O 117.59(18) . . ?
C010 C00S H00S 121.2 . . ?
C00V C00T H00T 120.8 . . ?
C012 C00T H00T 120.8 . . ?
C012 C00T C00V 118.49(18) . . ?
C00Q C00U H00U 120.3 . . ?
C015 C00U C00Q 119.48(19) . . ?
C015 C00U H00U 120.3 . . ?
C00O C00V C00L 107.30(16) . . ?
C00T C00V C00L 133.78(18) . . ?
C00T C00V C00O 118.90(17) . . ?
C00F C00W C00R 120.99(18) . . ?
C00F C00W H00W 119.5 . . ?
C00R C00W H00W 119.5 . . ?
C00J C00X H00X 121.1 . . ?
C013 C00X C00J 117.86(19) . . ?
C013 C00X H00X 121.1 . . ?
C00G C00Y C00N 120.03(18) . . ?
C00G C00Y H00Y 120.0 . . ?
C00N C00Y H00Y 120.0 . . ?
C00K C00Z H00Z 120.2 . . ?
C011 C00Z C00K 119.52(19) . . ?
C011 C00Z H00Z 120.2 . . ?
C00S C010 H010 119.3 . . ?
C00S C010 C012 121.46(18) . . ?
C012 C010 H010 119.3 . . ?
C00Z C011 H011 119.7 . . ?
C00Z C011 C013 120.69(19) . . ?
C013 C011 H011 119.7 . . ?
C00T C012 C010 121.51(18) . . ?
C00T C012 H012 119.2 . . ?
C010 C012 H012 119.2 . . ?
C00X C013 C011 121.26(19) . . ?
C00X C013 H013 119.4 . . ?
C011 C013 H013 119.4 . . ?
C00Q C014 H014 119.9 . . ?
C017 C014 C00Q 120.2(2) . . ?
C017 C014 H014 119.9 . . ?
C00U C015 H015 119.8 . . ?
C00U C015 C016 120.4(2) . . ?
C016 C015 H015 119.8 . . ?
C015 C016 H016 119.9 . . ?
C017 C016 C015 120.2(2) . . ?
C017 C016 H016 119.9 . . ?
C014 C017 H017 120.0 . . ?
C016 C017 C014 119.9(2) . . ?
C016 C017 H017 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S001 C00P C00R C00H 170.38(13) . . . . ?
S001 C00P C00R C00W -7.4(3) . . . . ?
S002 P003 N004 C00B -162.92(11) . . . . ?
S002 P003 N004 C00O -18.68(16) . . . . ?
S002 P003 N005 C007 165.27(12) . . . . ?
S002 P003 N005 C00J 14.81(17) . . . . ?
S002 P003 C00Q C00U -86.55(16) . . . . ?
S002 P003 C00Q C014 85.20(16) . . . . ?
P003 N004 C00B C00I -32.9(2) . . . . ?
P003 N004 C00B C00L 147.55(13) . . . . ?
P003 N004 C00O C00S 39.6(3) . . . . ?
P003 N004 C00O C00V -145.16(13) . . . . ?
P003 N005 C007 C00D 27.8(2) . . . . ?
P003 N005 C007 C00E -153.90(13) . . . . ?
P003 N005 C00J C00K 152.23(14) . . . . ?
P003 N005 C00J C00X -32.0(3) . . . . ?
P003 C00Q C00U C015 171.98(16) . . . . ?
P003 C00Q C014 C017 -172.88(17) . . . . ?
N004 P003 N005 C007 -67.38(15) . . . . ?
N004 P003 N005 C00J 142.16(15) . . . . ?
N004 P003 C00Q C00U 147.77(15) . . . . ?
N004 P003 C00Q C014 -40.48(17) . . . . ?
N004 C00B C00I C00D -5.5(3) . . . . ?
N004 C00B C00I C00M 179.25(16) . . . . ?
N004 C00B C00L C009 179.53(15) . . . . ?
N004 C00B C00L C00V 1.33(19) . . . . ?
N004 C00O C00S C010 178.73(18) . . . . ?
N004 C00O C00V C00L -2.43(19) . . . . ?
N004 C00O C00V C00T 179.21(15) . . . . ?
N005 P003 N004 C00B 70.07(14) . . . . ?
N005 P003 N004 C00O -145.69(14) . . . . ?
N005 P003 C00Q C00U 38.77(17) . . . . ?
N005 P003 C00Q C014 -149.49(15) . . . . ?
N005 C007 C00D C00I 8.9(3) . . . . ?
N005 C007 C00D C00P -175.94(17) . . . . ?
N005 C007 C00E C00H 179.26(15) . . . . ?
N005 C007 C00E C00K -1.3(2) . . . . ?
N005 C00J C00K C00E 0.9(2) . . . . ?
N005 C00J C00K C00Z 179.77(16) . . . . ?
N005 C00J C00X C013 -178.73(18) . . . . ?
C006 C009 C00C C00N -1.2(3) . . . . ?
C006 C009 C00L C00B 0.4(2) . . . . ?
C006 C009 C00L C00V 178.02(17) . . . . ?
C006 C00G C00Y C00N -0.8(3) . . . . ?
C007 N005 C00J C00K -1.65(19) . . . . ?
C007 N005 C00J C00X 174.15(19) . . . . ?
C007 C00D C00I C00B -0.7(3) . . . . ?
C007 C00D C00I C00M 174.71(18) . . . . ?
C007 C00D C00P S001 -177.06(13) . . . . ?
C007 C00D C00P C00R -3.5(3) . . . . ?
C007 C00E C00H C00A 177.12(18) . . . . ?
C007 C00E C00H C00R -3.8(2) . . . . ?
C007 C00E C00K C00J 0.3(2) . . . . ?
C007 C00E C00K C00Z -178.4(2) . . . . ?
C008 C00A C00H C00E 177.27(18) . . . . ?
C008 C00A C00H C00R -1.9(3) . . . . ?
C008 C00F C00W C00R -0.8(3) . . . . ?
C009 C006 C00G C00Y -1.3(3) . . . . ?
C009 C006 C00M S001 -177.29(13) . . . . ?
C009 C006 C00M C00I -2.0(3) . . . . ?
C009 C00C C00N C00Y -0.9(3) . . . . ?
C009 C00L C00V C00O -177.17(18) . . . . ?
C009 C00L C00V C00T 0.8(3) . . . . ?
C00A C008 C00F C00W 2.0(3) . . . . ?
C00A C00H C00R C00P -174.86(17) . . . . ?
C00A C00H C00R C00W 3.0(3) . . . . ?
C00B N004 C00O C00S -172.07(18) . . . . ?
C00B N004 C00O C00V 3.19(19) . . . . ?
C00B C00I C00M S001 178.07(13) . . . . ?
C00B C00I C00M C006 2.3(3) . . . . ?
C00B C00L C00V C00O 0.70(19) . . . . ?
C00B C00L C00V C00T 178.70(19) . . . . ?
C00C C009 C00L C00B -179.23(16) . . . . ?
C00C C009 C00L C00V -1.6(3) . . . . ?
C00C C00N C00Y C00G 1.9(3) . . . . ?
C00D C007 C00E C00H -2.3(3) . . . . ?
C00D C007 C00E C00K 177.05(16) . . . . ?
C00D C00I C00M S001 1.95(19) . . . . ?
C00D C00I C00M C006 -173.85(16) . . . . ?
C00D C00P C00R C00H -2.4(3) . . . . ?
C00D C00P C00R C00W 179.88(17) . . . . ?
C00E C007 C00D C00I -169.18(18) . . . . ?
C00E C007 C00D C00P 5.9(3) . . . . ?
C00E C00H C00R C00P 6.0(2) . . . . ?
C00E C00H C00R C00W -176.23(16) . . . . ?
C00E C00K C00Z C011 177.6(2) . . . . ?
C00F C008 C00A C00H -0.6(3) . . . . ?
C00G C006 C009 C00C 2.3(2) . . . . ?
C00G C006 C009 C00L -177.36(16) . . . . ?
C00G C006 C00M S001 0.6(3) . . . . ?
C00G C006 C00M C00I 175.89(17) . . . . ?
C00H C00E C00K C00J 179.58(18) . . . . ?
C00H C00E C00K C00Z 0.9(4) . . . . ?
C00H C00R C00W C00F -1.7(3) . . . . ?
C00I C00B C00L C009 -0.1(3) . . . . ?
C00I C00B C00L C00V -178.27(16) . . . . ?
C00I C00D C00P S001 -1.0(2) . . . . ?
C00I C00D C00P C00R 172.48(16) . . . . ?
C00J N005 C007 C00D -176.43(17) . . . . ?
C00J N005 C007 C00E 1.87(19) . . . . ?
C00J C00K C00Z C011 -1.0(3) . . . . ?
C00J C00X C013 C011 0.7(3) . . . . ?
C00K C00E C00H C00A -2.1(3) . . . . ?
C00K C00E C00H C00R 177.03(18) . . . . ?
C00K C00J C00X C013 -3.4(3) . . . . ?
C00K C00Z C011 C013 -1.7(3) . . . . ?
C00L C009 C00C C00N 178.40(17) . . . . ?
C00L C00B C00I C00D 174.03(17) . . . . ?
C00L C00B C00I C00M -1.2(3) . . . . ?
C00M S001 C00P C00D 1.82(14) . . . . ?
C00M S001 C00P C00R -171.67(16) . . . . ?
C00M C006 C009 C00C -179.78(16) . . . . ?
C00M C006 C009 C00L 0.6(2) . . . . ?
C00M C006 C00G C00Y -179.18(18) . . . . ?
C00O N004 C00B C00I 176.78(16) . . . . ?
C00O N004 C00B C00L -2.80(19) . . . . ?
C00O C00S C010 C012 -0.2(3) . . . . ?
C00P S001 C00M C006 173.61(16) . . . . ?
C00P S001 C00M C00I -2.16(14) . . . . ?
C00P C00D C00I C00B -176.01(18) . . . . ?
C00P C00D C00I C00M -0.6(2) . . . . ?
C00P C00R C00W C00F 176.05(18) . . . . ?
C00Q P003 N004 C00B -39.47(15) . . . . ?
C00Q P003 N004 C00O 104.77(15) . . . . ?
C00Q P003 N005 C007 41.84(15) . . . . ?
C00Q P003 N005 C00J -108.62(16) . . . . ?
C00Q C00U C015 C016 1.0(3) . . . . ?
C00Q C014 C017 C016 0.7(3) . . . . ?
C00S C00O C00V C00L 173.23(16) . . . . ?
C00S C00O C00V C00T -5.1(3) . . . . ?
C00S C010 C012 C00T -2.4(3) . . . . ?
C00U C00Q C014 C017 -1.1(3) . . . . ?
C00U C015 C016 C017 -1.4(3) . . . . ?
C00V C00O C00S C010 4.0(3) . . . . ?
C00V C00T C012 C010 1.3(3) . . . . ?
C00X C00J C00K C00E -175.30(17) . . . . ?
C00X C00J C00K C00Z 3.6(3) . . . . ?
C00Z C011 C013 C00X 1.9(3) . . . . ?
C012 C00T C00V C00L -175.46(19) . . . . ?
C012 C00T C00V C00O 2.4(3) . . . . ?
C014 C00Q C00U C015 0.3(3) . . . . ?
C015 C016 C017 C014 0.5(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.250 -0.529 0.177 395.2 65.0 ?
2 0.250 0.228 0.823 395.2 65.8 ?
3 -0.250 -0.040 0.677 395.2 64.2 ?
4 0.250 0.265 0.323 395.2 66.6 ?

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

data_cu_r144_0m
_database_code_depnum_ccdc_archive 'CCDC 2379335'
loop_
_audit_author_name
_audit_author_address
'Yi Ren'
;ShanghaiTech University
China
;
_audit_update_record             
;
2024-08-23 deposited with the CCDC.	2024-10-07 downloaded from the CCDC.
;
_audit_creation_date             2022-02-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H39 N4 O P S, C4 H8 O'
_chemical_formula_sum            'C66 H47 N4 O2 P S'
_chemical_formula_weight         991.10
_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'
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'
P P 0.2955 0.4335 '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                   11.4860(3)
_cell_length_b                   14.0112(4)
_cell_length_c                   15.5461(5)
_cell_angle_alpha                79.8690(10)
_cell_angle_beta                 84.0170(10)
_cell_angle_gamma                87.2290(10)
_cell_volume                     2448.30(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9889
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      74.43
_cell_measurement_theta_min      3.21
_shelx_estimated_absorpt_T_max   0.880
_shelx_estimated_absorpt_T_min   0.779
_exptl_absorpt_coefficient_mu    1.316
_exptl_absorpt_correction_T_max  0.0872
_exptl_absorpt_correction_T_min  0.0108
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1038 before and 0.0637 after correction.
The Ratio of minimum to maximum transmission is 0.1239.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            43411
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.532
_diffrn_reflns_theta_min         3.205
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9027
_reflns_number_total             9970
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.612
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         9970
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0696
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1430P)²+0.2566P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1918
_refine_ls_wR_factor_ref         0.1988
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C01Z(H01D,H01H), C020(H02A,H02B), C021(H02C,H02D), C022(H02E,H02F)
2.b Aromatic/amide H refined with riding coordinates:
 C008(H008), C009(H009), C00A(H00A), C00C(H00C), C00E(H00E), C00G(H00G),
 C00I(H00I), C00L(H00L), C00S(H00S), C00V(H00V), C00W(H00W), C00X(H00X),
 C00Y(H00Y), C00Z(H00Z), C011(H011), C014(H014), C016(H016), C017(H017),
 C018(H018), C01A(H01A), C01B(H01B), C01C(H01C), C01E(H01E), C01F(H01F),
 C01G(H01G), C01I(H01I), C01K(H01K), C01L(H01L), C01M(H01M), C01O(H01O),
 C01P(H01P), C01Q(H01Q), C01R(H01R), C01S(H01S), C01T(H01T), C01U(H01U),
 C01V(H01V), C01W(H01W), C01X(H01X)
;
_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 0.54319(4) 0.36130(3) 0.59461(3) 0.05593(16) Uani 1 1 d . . . . .
P002 P 0.47446(4) 0.24579(3) 0.27082(3) 0.05263(16) Uani 1 1 d . . . . .
O003 O 0.47922(13) 0.20076(10) 0.19282(9) 0.0599(3) Uani 1 1 d . . . . .
N004 N 0.22781(14) -0.02084(12) 0.81129(10) 0.0574(4) Uani 1 1 d . . . . .
N005 N 0.45530(14) 0.16274(11) 0.36358(10) 0.0539(3) Uani 1 1 d . . . . .
N006 N 0.59941(14) 0.30240(11) 0.27614(10) 0.0543(3) Uani 1 1 d . . . . .
N007 N 0.94308(16) 0.68075(13) 0.37884(12) 0.0635(4) Uani 1 1 d . . . . .
C008 C -0.06654(19) -0.01985(18) 0.73090(15) 0.0678(5) Uani 1 1 d . . . . .
H008 H -0.117427 0.023331 0.697051 0.081 Uiso 1 1 calc R U . . .
C009 C 0.35053(18) -0.06336(15) 0.93184(14) 0.0609(4) Uani 1 1 d . . . . .
H009 H 0.409742 -0.087570 0.893206 0.073 Uiso 1 1 calc R U . . .
C00A C 0.93046(18) 0.81814(15) 0.45714(14) 0.0619(5) Uani 1 1 d . . . . .
H00A H 0.872841 0.847714 0.420543 0.074 Uiso 1 1 calc R U . . .
C00B C 0.36056(17) 0.33722(14) 0.27584(12) 0.0552(4) Uani 1 1 d . . . . .
C00C C 0.04194(18) 0.01115(16) 0.74457(13) 0.0607(4) Uani 1 1 d . . . . .
H00C H 0.064299 0.075611 0.720945 0.073 Uiso 1 1 calc R U . . .
C00D C 0.98082(18) 0.72897(14) 0.44551(14) 0.0579(4) Uani 1 1 d . . . . .
C00E C 0.9639(2) 0.86436(16) 0.52208(15) 0.0661(5) Uani 1 1 d . . . . .
H00E H 0.928770 0.925322 0.530194 0.079 Uiso 1 1 calc R U . . .
C00F C 0.24530(18) -0.02733(14) 0.90208(12) 0.0566(4) Uani 1 1 d . . . . .
C00G C 0.24541(19) 0.31077(15) 0.30402(14) 0.0620(5) Uani 1 1 d . . . . .
H00G H 0.229304 0.246007 0.331377 0.074 Uiso 1 1 calc R U . . .
C00H C 0.56801(16) 0.33624(13) 0.43136(12) 0.0531(4) Uani 1 1 d . . . . .
C00I C 0.39872(17) 0.01757(14) 0.30148(13) 0.0559(4) Uani 1 1 d . . . . .
H00I H 0.429835 0.041158 0.242958 0.067 Uiso 1 1 calc R U . . .
C00J C 0.11794(17) -0.05187(14) 0.79273(12) 0.0559(4) Uani 1 1 d . . . . .
C00K C 0.44285(16) 0.18338(13) 0.44961(12) 0.0522(4) Uani 1 1 d . . . . .
C00L C 0.34696(18) -0.07221(14) 0.32408(14) 0.0586(4) Uani 1 1 d . . . . .
H00L H 0.342872 -0.111074 0.280259 0.070 Uiso 1 1 calc R U . . .
C00M C 0.61992(16) 0.35350(13) 0.34354(12) 0.0530(4) Uani 1 1 d . . . . .
C00N C 0.49116(16) 0.26230(13) 0.47772(12) 0.0524(4) Uani 1 1 d . . . . .
C00O C 0.60330(17) 0.39524(14) 0.48676(13) 0.0544(4) Uani 1 1 d . . . . .
C00P C 0.70457(16) 0.42252(14) 0.31338(13) 0.0546(4) Uani 1 1 d . . . . .
C00Q C 0.40302(16) 0.07130(13) 0.36799(13) 0.0526(4) Uani 1 1 d . . . . .
C00R C 0.67369(17) 0.34280(13) 0.20060(13) 0.0545(4) Uani 1 1 d . . . . .
C00S C -0.1012(2) -0.11251(19) 0.76587(16) 0.0718(6) Uani 1 1 d . . . . .
H00S H -0.175961 -0.133057 0.756840 0.086 Uiso 1 1 calc R U . . .
C00T C 0.74050(17) 0.41515(14) 0.22292(13) 0.0566(4) Uani 1 1 d . . . . .
C00U C 0.35843(16) 0.03827(13) 0.45549(12) 0.0527(4) Uani 1 1 d . . . . .
C00V C 0.82776(17) 0.55191(14) 0.34612(13) 0.0577(4) Uani 1 1 d . . . . .
H00V H 0.867887 0.558036 0.288900 0.069 Uiso 1 1 calc R U . . .
C00W C 1.06426(19) 0.68572(15) 0.49886(15) 0.0635(5) Uani 1 1 d . . . . .
H00W H 1.098120 0.624008 0.491853 0.076 Uiso 1 1 calc R U . . .
C00X C 0.30082(18) -0.10626(14) 0.41029(14) 0.0599(4) Uani 1 1 d . . . . .
H00X H 0.264982 -0.167497 0.423925 0.072 Uiso 1 1 calc R U . . .
C00Y C 0.30652(17) -0.05238(14) 0.47581(14) 0.0581(4) Uani 1 1 d . . . . .
H00Y H 0.275491 -0.076532 0.534234 0.070 Uiso 1 1 calc R U . . .
C00Z C 0.1574(2) 0.00677(16) 0.95888(14) 0.0648(5) Uani 1 1 d . . . . .
H00Z H 0.084676 0.030305 0.938192 0.078 Uiso 1 1 calc R U . . .
C010 C 0.28979(16) 0.04999(14) 0.75045(12) 0.0552(4) Uani 1 1 d . . . . .
C011 C 0.33725(18) 0.12864(15) 0.77856(13) 0.0592(4) Uani 1 1 d . . . . .
H011 H 0.329970 0.132540 0.839286 0.071 Uiso 1 1 calc R U . . .
C012 C 0.38391(16) 0.11025(13) 0.50688(12) 0.0526(4) Uani 1 1 d . . . . .
C013 C 0.68517(16) 0.46998(13) 0.45882(13) 0.0548(4) Uani 1 1 d . . . . .
C014 C 0.68425(19) 0.31890(15) 0.11683(13) 0.0604(4) Uani 1 1 d . . . . .
H014 H 0.637368 0.270800 0.102854 0.072 Uiso 1 1 calc R U . . .
C015 C 0.47117(16) 0.26622(14) 0.56683(13) 0.0544(4) Uani 1 1 d . . . . .
C016 C 0.39390(18) 0.19973(15) 0.71923(13) 0.0589(4) Uani 1 1 d . . . . .
H016 H 0.424033 0.252833 0.739475 0.071 Uiso 1 1 calc R U . . .
C017 C 0.1546(2) 0.37913(18) 0.29203(17) 0.0710(5) Uani 1 1 d . . . . .
H017 H 0.076066 0.360597 0.309864 0.085 Uiso 1 1 calc R U . . .
C018 C 0.2825(2) -0.02762(19) 1.07502(15) 0.0740(6) Uani 1 1 d . . . . .
H018 H 0.296205 -0.026078 1.133967 0.089 Uiso 1 1 calc R U . . .
C019 C 0.40833(17) 0.19555(14) 0.62867(12) 0.0546(4) Uani 1 1 d . . . . .
C01A C 1.04812(19) 0.82203(16) 0.57490(15) 0.0652(5) Uani 1 1 d . . . . .
H01A H 1.071465 0.853729 0.619257 0.078 Uiso 1 1 calc R U . . .
C01B C 0.38307(19) 0.43344(15) 0.23801(15) 0.0644(5) Uani 1 1 d . . . . .
H01B H 0.461253 0.452337 0.219326 0.077 Uiso 1 1 calc R U . . .
C01C C 0.3692(2) -0.06387(17) 1.01939(15) 0.0693(5) Uani 1 1 d . . . . .
H01C H 0.440997 -0.088991 1.040712 0.083 Uiso 1 1 calc R U . . .
C01D C 0.85680(17) 0.61146(15) 0.40273(14) 0.0592(4) Uani 1 1 d . . . . .
C01E C 0.0832(2) -0.14562(16) 0.82741(15) 0.0663(5) Uani 1 1 d . . . . .
H01E H 0.134512 -0.189527 0.860215 0.080 Uiso 1 1 calc R U . . .
C01F C -0.0263(2) -0.17531(18) 0.81423(18) 0.0747(6) Uani 1 1 d . . . . .
H01F H -0.049753 -0.239279 0.838648 0.090 Uiso 1 1 calc R U . . .
C01G C 0.30553(16) 0.04324(14) 0.66191(13) 0.0550(4) Uani 1 1 d . . . . .
H01G H 0.275981 -0.010937 0.642968 0.066 Uiso 1 1 calc R U . . .
C01H C 0.36425(16) 0.11475(13) 0.59937(12) 0.0531(4) Uani 1 1 d . . . . .
C01I C 0.8226(2) 0.46257(17) 0.15799(14) 0.0656(5) Uani 1 1 d . . . . .
H01I H 0.869513 0.511290 0.170910 0.079 Uiso 1 1 calc R U . . .
C01J C 0.74041(17) 0.48276(13) 0.37142(13) 0.0549(4) Uani 1 1 d . . . . .
C01K C 0.1774(2) 0.47380(18) 0.25440(18) 0.0755(6) Uani 1 1 d . . . . .
H01K H 0.114794 0.520346 0.246707 0.091 Uiso 1 1 calc R U . . .
C01L C 0.71619(18) 0.53123(15) 0.51546(14) 0.0599(4) Uani 1 1 d . . . . .
H01L H 0.679660 0.523782 0.573853 0.072 Uiso 1 1 calc R U . . .
C01M C 0.7656(2) 0.36784(16) 0.05463(14) 0.0662(5) Uani 1 1 d . . . . .
H01M H 0.774469 0.353380 -0.003189 0.079 Uiso 1 1 calc R U . . .
C01N C 0.99343(19) 0.71040(14) 0.29106(15) 0.0623(5) Uani 1 1 d . . . . .
C01O C 0.1763(2) 0.00629(19) 1.04539(15) 0.0737(6) Uani 1 1 d . . . . .
H01O H 0.116374 0.029194 1.084323 0.088 Uiso 1 1 calc R U . . .
C01P C 0.79744(19) 0.60078(15) 0.48807(14) 0.0625(5) Uani 1 1 d . . . . .
H01P H 0.814340 0.642555 0.526817 0.075 Uiso 1 1 calc R U . . .
C01Q C 0.2918(2) 0.50119(17) 0.22775(18) 0.0736(6) Uani 1 1 d . . . . .
H01Q H 0.307371 0.566639 0.202381 0.088 Uiso 1 1 calc R U . . .
C01R C 1.1133(2) 0.72662(16) 0.27582(17) 0.0705(5) Uani 1 1 d . . . . .
H01R H 1.160383 0.716493 0.323565 0.085 Uiso 1 1 calc R U . . .
C01S C 1.09815(19) 0.73341(16) 0.56288(15) 0.0665(5) Uani 1 1 d . . . . .
H01S H 1.156692 0.704485 0.598908 0.080 Uiso 1 1 calc R U . . .
C01T C 0.8347(2) 0.43789(18) 0.07552(15) 0.0699(5) Uani 1 1 d . . . . .
H01T H 0.891142 0.469270 0.032053 0.084 Uiso 1 1 calc R U . . .
C01U C 0.9259(2) 0.72732(15) 0.22050(16) 0.0693(5) Uani 1 1 d . . . . .
H01U H 0.843622 0.719186 0.230038 0.083 Uiso 1 1 calc R U . . .
C01V C 1.1637(3) 0.75741(18) 0.19132(19) 0.0829(7) Uani 1 1 d . . . . .
H01V H 1.245189 0.769214 0.181526 0.100 Uiso 1 1 calc R U . . .
C01W C 1.0969(3) 0.77118(19) 0.12107(18) 0.0863(8) Uani 1 1 d . . . . .
H01W H 1.132124 0.790857 0.062984 0.104 Uiso 1 1 calc R U . . .
C01X C 0.9785(3) 0.75603(17) 0.13631(17) 0.0799(7) Uani 1 1 d . . . . .
H01X H 0.932169 0.765438 0.088181 0.096 Uiso 1 1 calc R U . . .
O01Y O 0.3972(4) 0.2581(3) 0.9207(2) 0.1620(14) Uani 1 1 d . . . . .
C01Z C 0.3047(4) 0.3288(3) 1.0323(3) 0.1165(12) Uani 1 1 d . . . . .
H01D H 0.230756 0.356877 1.009812 0.140 Uiso 1 1 calc R U . . .
H01H H 0.296742 0.321460 1.097103 0.140 Uiso 1 1 calc R U . . .
C020 C 0.4045(4) 0.3885(3) 0.9933(4) 0.1389(19) Uani 1 1 d . . . . .
H02A H 0.464630 0.384949 1.035006 0.167 Uiso 1 1 calc R U . . .
H02B H 0.378952 0.457076 0.976084 0.167 Uiso 1 1 calc R U . . .
C021 C 0.3360(5) 0.2354(3) 1.0035(3) 0.1325(15) Uani 1 1 d . . . . .
H02C H 0.385599 0.194662 1.044888 0.159 Uiso 1 1 calc R U . . .
H02D H 0.264676 0.199740 1.000283 0.159 Uiso 1 1 calc R U . . .
C022 C 0.4514(6) 0.3457(5) 0.9140(4) 0.171(2) Uani 1 1 d . . . . .
H02E H 0.433445 0.389769 0.859582 0.205 Uiso 1 1 calc R U . . .
H02F H 0.537357 0.335269 0.912719 0.205 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 C00O 1.739(2) . ?
S001 C015 1.7403(19) . ?
P002 O003 1.4572(14) . ?
P002 N005 1.6882(16) . ?
P002 N006 1.6892(17) . ?
P002 C00B 1.792(2) . ?
N004 C00F 1.433(2) . ?
N004 C00J 1.427(2) . ?
N004 C010 1.409(2) . ?
N005 C00K 1.409(2) . ?
N005 C00Q 1.429(2) . ?
N006 C00M 1.413(2) . ?
N006 C00R 1.425(2) . ?
N007 C00D 1.445(3) . ?
N007 C01D 1.397(3) . ?
N007 C01N 1.424(3) . ?
C008 H008 0.9500 . ?
C008 C00C 1.388(3) . ?
C008 C00S 1.377(4) . ?
C009 H009 0.9500 . ?
C009 C00F 1.380(3) . ?
C009 C01C 1.398(3) . ?
C00A H00A 0.9500 . ?
C00A C00D 1.384(3) . ?
C00A C00E 1.386(3) . ?
C00B C00G 1.396(3) . ?
C00B C01B 1.398(3) . ?
C00C H00C 0.9500 . ?
C00C C00J 1.390(3) . ?
C00D C00W 1.381(3) . ?
C00E H00E 0.9500 . ?
C00E C01A 1.378(3) . ?
C00F C00Z 1.394(3) . ?
C00G H00G 0.9500 . ?
C00G C017 1.386(3) . ?
C00H C00M 1.416(3) . ?
C00H C00N 1.437(3) . ?
C00H C00O 1.395(3) . ?
C00I H00I 0.9500 . ?
C00I C00L 1.390(3) . ?
C00I C00Q 1.388(3) . ?
C00J C01E 1.390(3) . ?
C00K C00N 1.415(3) . ?
C00K C012 1.386(3) . ?
C00L H00L 0.9500 . ?
C00L C00X 1.399(3) . ?
C00M C00P 1.392(3) . ?
C00N C015 1.391(3) . ?
C00O C013 1.421(3) . ?
C00P C00T 1.444(3) . ?
C00P C01J 1.441(3) . ?
C00Q C00U 1.408(3) . ?
C00R C00T 1.411(3) . ?
C00R C014 1.393(3) . ?
C00S H00S 0.9500 . ?
C00S C01F 1.382(4) . ?
C00T C01I 1.406(3) . ?
C00U C00Y 1.400(3) . ?
C00U C012 1.450(3) . ?
C00V H00V 0.9500 . ?
C00V C01D 1.389(3) . ?
C00V C01J 1.406(3) . ?
C00W H00W 0.9500 . ?
C00W C01S 1.389(3) . ?
C00X H00X 0.9500 . ?
C00X C00Y 1.379(3) . ?
C00Y H00Y 0.9500 . ?
C00Z H00Z 0.9500 . ?
C00Z C01O 1.383(3) . ?
C010 C011 1.407(3) . ?
C010 C01G 1.389(3) . ?
C011 H011 0.9500 . ?
C011 C016 1.371(3) . ?
C012 C01H 1.444(3) . ?
C013 C01J 1.424(3) . ?
C013 C01L 1.414(3) . ?
C014 H014 0.9500 . ?
C014 C01M 1.385(3) . ?
C015 C019 1.420(3) . ?
C016 H016 0.9500 . ?
C016 C019 1.412(3) . ?
C017 H017 0.9500 . ?
C017 C01K 1.378(4) . ?
C018 H018 0.9500 . ?
C018 C01C 1.387(4) . ?
C018 C01O 1.382(4) . ?
C019 C01H 1.425(3) . ?
C01A H01A 0.9500 . ?
C01A C01S 1.377(3) . ?
C01B H01B 0.9500 . ?
C01B C01Q 1.383(3) . ?
C01C H01C 0.9500 . ?
C01D C01P 1.414(3) . ?
C01E H01E 0.9500 . ?
C01E C01F 1.390(3) . ?
C01F H01F 0.9500 . ?
C01G H01G 0.9500 . ?
C01G C01H 1.411(3) . ?
C01I H01I 0.9500 . ?
C01I C01T 1.377(3) . ?
C01K H01K 0.9500 . ?
C01K C01Q 1.386(4) . ?
C01L H01L 0.9500 . ?
C01L C01P 1.364(3) . ?
C01M H01M 0.9500 . ?
C01M C01T 1.392(3) . ?
C01N C01R 1.395(3) . ?
C01N C01U 1.389(3) . ?
C01O H01O 0.9500 . ?
C01P H01P 0.9500 . ?
C01Q H01Q 0.9500 . ?
C01R H01R 0.9500 . ?
C01R C01V 1.383(4) . ?
C01S H01S 0.9500 . ?
C01T H01T 0.9500 . ?
C01U H01U 0.9500 . ?
C01U C01X 1.384(4) . ?
C01V H01V 0.9500 . ?
C01V C01W 1.381(4) . ?
C01W H01W 0.9500 . ?
C01W C01X 1.375(4) . ?
C01X H01X 0.9500 . ?
O01Y C021 1.393(6) . ?
O01Y C022 1.385(6) . ?
C01Z H01D 0.9900 . ?
C01Z H01H 0.9900 . ?
C01Z C020 1.466(7) . ?
C01Z C021 1.472(6) . ?
C020 H02A 0.9900 . ?
C020 H02B 0.9900 . ?
C020 C022 1.502(8) . ?
C021 H02C 0.9900 . ?
C021 H02D 0.9900 . ?
C022 H02E 0.9900 . ?
C022 H02F 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00O S001 C015 91.40(9) . . ?
O003 P002 N005 111.43(8) . . ?
O003 P002 N006 112.03(8) . . ?
O003 P002 C00B 113.64(8) . . ?
N005 P002 N006 106.51(8) . . ?
N005 P002 C00B 107.70(9) . . ?
N006 P002 C00B 105.06(9) . . ?
C00J N004 C00F 116.57(15) . . ?
C010 N004 C00F 117.41(16) . . ?
C010 N004 C00J 120.07(16) . . ?
C00K N005 P002 125.35(13) . . ?
C00K N005 C00Q 106.60(15) . . ?
C00Q N005 P002 123.69(13) . . ?
C00M N006 P002 124.92(13) . . ?
C00M N006 C00R 106.35(15) . . ?
C00R N006 P002 123.37(13) . . ?
C01D N007 C00D 118.93(17) . . ?
C01D N007 C01N 123.80(17) . . ?
C01N N007 C00D 117.21(16) . . ?
C00C C008 H008 119.6 . . ?
C00S C008 H008 119.6 . . ?
C00S C008 C00C 120.7(2) . . ?
C00F C009 H009 120.3 . . ?
C00F C009 C01C 119.4(2) . . ?
C01C C009 H009 120.3 . . ?
C00D C00A H00A 119.9 . . ?
C00D C00A C00E 120.14(19) . . ?
C00E C00A H00A 119.9 . . ?
C00G C00B P002 120.10(15) . . ?
C00G C00B C01B 119.31(19) . . ?
C01B C00B P002 119.74(16) . . ?
C008 C00C H00C 119.9 . . ?
C008 C00C C00J 120.2(2) . . ?
C00J C00C H00C 119.9 . . ?
C00A C00D N007 119.44(19) . . ?
C00W C00D N007 120.53(19) . . ?
C00W C00D C00A 120.00(19) . . ?
C00A C00E H00E 119.9 . . ?
C01A C00E C00A 120.1(2) . . ?
C01A C00E H00E 119.9 . . ?
C009 C00F N004 119.91(18) . . ?
C009 C00F C00Z 120.52(19) . . ?
C00Z C00F N004 119.51(18) . . ?
C00B C00G H00G 120.0 . . ?
C017 C00G C00B 119.9(2) . . ?
C017 C00G H00G 120.0 . . ?
C00M C00H C00N 131.59(17) . . ?
C00O C00H C00M 116.18(17) . . ?
C00O C00H C00N 111.98(17) . . ?
C00L C00I H00I 121.4 . . ?
C00Q C00I H00I 121.4 . . ?
C00Q C00I C00L 117.21(18) . . ?
C00C C00J N004 121.46(18) . . ?
C00C C00J C01E 119.07(19) . . ?
C01E C00J N004 119.39(18) . . ?
N005 C00K C00N 126.23(17) . . ?
C012 C00K N005 110.55(16) . . ?
C012 C00K C00N 123.01(17) . . ?
C00I C00L H00L 119.5 . . ?
C00I C00L C00X 121.08(19) . . ?
C00X C00L H00L 119.5 . . ?
N006 C00M C00H 126.44(17) . . ?
C00P C00M N006 110.49(16) . . ?
C00P C00M C00H 123.00(17) . . ?
C00K C00N C00H 130.99(17) . . ?
C015 C00N C00H 112.45(16) . . ?
C015 C00N C00K 116.28(17) . . ?
C00H C00O S001 112.15(14) . . ?
C00H C00O C013 123.45(18) . . ?
C013 C00O S001 124.26(15) . . ?
C00M C00P C00T 106.84(17) . . ?
C00M C00P C01J 120.17(17) . . ?
C01J C00P C00T 132.98(18) . . ?
C00I C00Q N005 128.58(17) . . ?
C00I C00Q C00U 122.87(17) . . ?
C00U C00Q N005 108.48(16) . . ?
C00T C00R N006 108.74(17) . . ?
C014 C00R N006 128.72(18) . . ?
C014 C00R C00T 122.54(18) . . ?
C008 C00S H00S 120.3 . . ?
C008 C00S C01F 119.3(2) . . ?
C01F C00S H00S 120.3 . . ?
C00R C00T C00P 107.54(17) . . ?
C01I C00T C00P 134.44(19) . . ?
C01I C00T C00R 118.02(19) . . ?
C00Q C00U C012 107.49(16) . . ?
C00Y C00U C00Q 118.36(17) . . ?
C00Y C00U C012 134.09(18) . . ?
C01D C00V H00V 119.2 . . ?
C01D C00V C01J 121.61(19) . . ?
C01J C00V H00V 119.2 . . ?
C00D C00W H00W 120.4 . . ?
C00D C00W C01S 119.27(19) . . ?
C01S C00W H00W 120.4 . . ?
C00L C00X H00X 119.5 . . ?
C00Y C00X C00L 121.06(18) . . ?
C00Y C00X H00X 119.5 . . ?
C00U C00Y H00Y 120.3 . . ?
C00X C00Y C00U 119.43(19) . . ?
C00X C00Y H00Y 120.3 . . ?
C00F C00Z H00Z 120.0 . . ?
C01O C00Z C00F 119.9(2) . . ?
C01O C00Z H00Z 120.0 . . ?
C011 C010 N004 120.44(18) . . ?
C01G C010 N004 120.66(18) . . ?
C01G C010 C011 118.89(18) . . ?
C010 C011 H011 119.6 . . ?
C016 C011 C010 120.70(18) . . ?
C016 C011 H011 119.6 . . ?
C00K C012 C00U 106.86(16) . . ?
C00K C012 C01H 120.16(17) . . ?
C01H C012 C00U 132.90(17) . . ?
C00O C013 C01J 119.25(17) . . ?
C01L C013 C00O 122.35(18) . . ?
C01L C013 C01J 118.39(18) . . ?
C00R C014 H014 121.2 . . ?
C01M C014 C00R 117.6(2) . . ?
C01M C014 H014 121.2 . . ?
C00N C015 S001 112.00(14) . . ?
C00N C015 C019 123.61(18) . . ?
C019 C015 S001 124.15(15) . . ?
C011 C016 H016 119.3 . . ?
C011 C016 C019 121.30(19) . . ?
C019 C016 H016 119.3 . . ?
C00G C017 H017 119.8 . . ?
C01K C017 C00G 120.4(2) . . ?
C01K C017 H017 119.8 . . ?
C01C C018 H018 119.7 . . ?
C01O C018 H018 119.7 . . ?
C01O C018 C01C 120.5(2) . . ?
C015 C019 C01H 119.11(17) . . ?
C016 C019 C015 122.04(18) . . ?
C016 C019 C01H 118.75(17) . . ?
C00E C01A H01A 120.3 . . ?
C01S C01A C00E 119.5(2) . . ?
C01S C01A H01A 120.3 . . ?
C00B C01B H01B 119.9 . . ?
C01Q C01B C00B 120.1(2) . . ?
C01Q C01B H01B 119.9 . . ?
C009 C01C H01C 120.1 . . ?
C018 C01C C009 119.8(2) . . ?
C018 C01C H01C 120.1 . . ?
N007 C01D C01P 118.86(18) . . ?
C00V C01D N007 122.52(19) . . ?
C00V C01D C01P 118.63(18) . . ?
C00J C01E H01E 119.9 . . ?
C01F C01E C00J 120.2(2) . . ?
C01F C01E H01E 119.9 . . ?
C00S C01F C01E 120.5(2) . . ?
C00S C01F H01F 119.7 . . ?
C01E C01F H01F 119.7 . . ?
C010 C01G H01G 119.1 . . ?
C010 C01G C01H 121.70(18) . . ?
C01H C01G H01G 119.1 . . ?
C019 C01H C012 117.74(17) . . ?
C01G C01H C012 123.67(18) . . ?
C01G C01H C019 118.59(17) . . ?
C00T C01I H01I 120.2 . . ?
C01T C01I C00T 119.5(2) . . ?
C01T C01I H01I 120.2 . . ?
C00V C01J C00P 123.19(18) . . ?
C00V C01J C013 119.01(18) . . ?
C013 C01J C00P 117.80(17) . . ?
C017 C01K H01K 120.0 . . ?
C017 C01K C01Q 120.1(2) . . ?
C01Q C01K H01K 120.0 . . ?
C013 C01L H01L 119.3 . . ?
C01P C01L C013 121.43(19) . . ?
C01P C01L H01L 119.3 . . ?
C014 C01M H01M 119.5 . . ?
C014 C01M C01T 121.0(2) . . ?
C01T C01M H01M 119.5 . . ?
C01R C01N N007 119.1(2) . . ?
C01U C01N N007 121.9(2) . . ?
C01U C01N C01R 119.0(2) . . ?
C00Z C01O H01O 120.1 . . ?
C018 C01O C00Z 119.8(2) . . ?
C018 C01O H01O 120.1 . . ?
C01D C01P H01P 119.6 . . ?
C01L C01P C01D 120.82(19) . . ?
C01L C01P H01P 119.6 . . ?
C01B C01Q C01K 120.1(2) . . ?
C01B C01Q H01Q 119.9 . . ?
C01K C01Q H01Q 119.9 . . ?
C01N C01R H01R 119.9 . . ?
C01V C01R C01N 120.1(3) . . ?
C01V C01R H01R 119.9 . . ?
C00W C01S H01S 119.5 . . ?
C01A C01S C00W 121.0(2) . . ?
C01A C01S H01S 119.5 . . ?
C01I C01T C01M 121.3(2) . . ?
C01I C01T H01T 119.4 . . ?
C01M C01T H01T 119.4 . . ?
C01N C01U H01U 120.1 . . ?
C01X C01U C01N 119.9(2) . . ?
C01X C01U H01U 120.1 . . ?
C01R C01V H01V 119.7 . . ?
C01W C01V C01R 120.7(3) . . ?
C01W C01V H01V 119.7 . . ?
C01V C01W H01W 120.4 . . ?
C01X C01W C01V 119.1(2) . . ?
C01X C01W H01W 120.4 . . ?
C01U C01X H01X 119.4 . . ?
C01W C01X C01U 121.2(3) . . ?
C01W C01X H01X 119.4 . . ?
C022 O01Y C021 109.3(4) . . ?
H01D C01Z H01H 109.2 . . ?
C020 C01Z H01D 111.2 . . ?
C020 C01Z H01H 111.2 . . ?
C020 C01Z C021 102.6(4) . . ?
C021 C01Z H01D 111.2 . . ?
C021 C01Z H01H 111.2 . . ?
C01Z C020 H02A 110.8 . . ?
C01Z C020 H02B 110.8 . . ?
C01Z C020 C022 104.5(3) . . ?
H02A C020 H02B 108.9 . . ?
C022 C020 H02A 110.8 . . ?
C022 C020 H02B 110.8 . . ?
O01Y C021 C01Z 105.9(4) . . ?
O01Y C021 H02C 110.5 . . ?
O01Y C021 H02D 110.5 . . ?
C01Z C021 H02C 110.5 . . ?
C01Z C021 H02D 110.5 . . ?
H02C C021 H02D 108.7 . . ?
O01Y C022 C020 106.7(4) . . ?
O01Y C022 H02E 110.4 . . ?
O01Y C022 H02F 110.4 . . ?
C020 C022 H02E 110.4 . . ?
C020 C022 H02F 110.4 . . ?
H02E C022 H02F 108.6 . . ?

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
S001 C00O C013 C01J 171.58(14) . . . . ?
S001 C00O C013 C01L -6.9(3) . . . . ?
S001 C015 C019 C016 3.4(3) . . . . ?
S001 C015 C019 C01H -172.86(14) . . . . ?
P002 N005 C00K C00N -29.0(3) . . . . ?
P002 N005 C00K C012 156.14(14) . . . . ?
P002 N005 C00Q C00I 26.2(3) . . . . ?
P002 N005 C00Q C00U -156.81(13) . . . . ?
P002 N006 C00M C00H 27.3(3) . . . . ?
P002 N006 C00M C00P -155.56(14) . . . . ?
P002 N006 C00R C00T 156.92(14) . . . . ?
P002 N006 C00R C014 -23.3(3) . . . . ?
P002 C00B C00G C017 -167.57(17) . . . . ?
P002 C00B C01B C01Q 168.64(19) . . . . ?
O003 P002 N005 C00K -177.54(14) . . . . ?
O003 P002 N005 C00Q -24.16(18) . . . . ?
O003 P002 N006 C00M 179.13(14) . . . . ?
O003 P002 N006 C00R 28.54(17) . . . . ?
O003 P002 C00B C00G 80.04(18) . . . . ?
O003 P002 C00B C01B -89.33(18) . . . . ?
N004 C00F C00Z C01O -176.0(2) . . . . ?
N004 C00J C01E C01F 176.3(2) . . . . ?
N004 C010 C011 C016 -177.56(19) . . . . ?
N004 C010 C01G C01H 178.09(17) . . . . ?
N005 P002 N006 C00M -58.79(16) . . . . ?
N005 P002 N006 C00R 150.61(14) . . . . ?
N005 P002 C00B C00G -43.90(18) . . . . ?
N005 P002 C00B C01B 146.73(16) . . . . ?
N005 C00K C00N C00H -4.2(3) . . . . ?
N005 C00K C00N C015 -177.58(17) . . . . ?
N005 C00K C012 C00U 0.8(2) . . . . ?
N005 C00K C012 C01H 178.15(15) . . . . ?
N005 C00Q C00U C00Y -177.81(16) . . . . ?
N005 C00Q C00U C012 -0.3(2) . . . . ?
N006 P002 N005 C00K 60.01(17) . . . . ?
N006 P002 N005 C00Q -146.61(15) . . . . ?
N006 P002 C00B C00G -157.16(16) . . . . ?
N006 P002 C00B C01B 33.47(19) . . . . ?
N006 C00M C00P C00T -0.3(2) . . . . ?
N006 C00M C00P C01J -179.39(16) . . . . ?
N006 C00R C00T C00P -1.9(2) . . . . ?
N006 C00R C00T C01I 178.14(18) . . . . ?
N006 C00R C014 C01M -178.53(19) . . . . ?
N007 C00D C00W C01S -179.47(19) . . . . ?
N007 C01D C01P C01L -177.1(2) . . . . ?
N007 C01N C01R C01V -178.6(2) . . . . ?
N007 C01N C01U C01X -180.0(2) . . . . ?
C008 C00C C00J N004 -177.11(19) . . . . ?
C008 C00C C00J C01E -0.6(3) . . . . ?
C008 C00S C01F C01E -0.2(4) . . . . ?
C009 C00F C00Z C01O 1.2(3) . . . . ?
C00A C00D C00W C01S -1.1(3) . . . . ?
C00A C00E C01A C01S -0.3(3) . . . . ?
C00B P002 N005 C00K -52.27(17) . . . . ?
C00B P002 N005 C00Q 101.11(16) . . . . ?
C00B P002 N006 C00M 55.30(16) . . . . ?
C00B P002 N006 C00R -95.30(16) . . . . ?
C00B C00G C017 C01K -1.6(4) . . . . ?
C00B C01B C01Q C01K -0.4(4) . . . . ?
C00C C008 C00S C01F -0.7(3) . . . . ?
C00C C00J C01E C01F -0.3(3) . . . . ?
C00D N007 C01D C00V -170.38(19) . . . . ?
C00D N007 C01D C01P 9.0(3) . . . . ?
C00D N007 C01N C01R 42.5(3) . . . . ?
C00D N007 C01N C01U -134.9(2) . . . . ?
C00D C00A C00E C01A 0.5(3) . . . . ?
C00D C00W C01S C01A 1.3(3) . . . . ?
C00E C00A C00D N007 178.62(19) . . . . ?
C00E C00A C00D C00W 0.2(3) . . . . ?
C00E C01A C01S C00W -0.6(3) . . . . ?
C00F N004 C00J C00C 119.5(2) . . . . ?
C00F N004 C00J C01E -57.0(3) . . . . ?
C00F N004 C010 C011 -18.8(3) . . . . ?
C00F N004 C010 C01G 160.94(18) . . . . ?
C00F C009 C01C C018 -0.5(3) . . . . ?
C00F C00Z C01O C018 0.3(4) . . . . ?
C00G C00B C01B C01Q -0.8(3) . . . . ?
C00G C017 C01K C01Q 0.4(4) . . . . ?
C00H C00M C00P C00T 176.91(17) . . . . ?
C00H C00M C00P C01J -2.2(3) . . . . ?
C00H C00N C015 S001 1.2(2) . . . . ?
C00H C00N C015 C019 -173.37(17) . . . . ?
C00H C00O C013 C01J -3.9(3) . . . . ?
C00H C00O C013 C01L 177.56(18) . . . . ?
C00I C00L C00X C00Y -0.8(3) . . . . ?
C00I C00Q C00U C00Y -0.6(3) . . . . ?
C00I C00Q C00U C012 176.84(16) . . . . ?
C00J N004 C00F C009 136.14(19) . . . . ?
C00J N004 C00F C00Z -46.6(3) . . . . ?
C00J N004 C010 C011 133.2(2) . . . . ?
C00J N004 C010 C01G -47.1(3) . . . . ?
C00J C01E C01F C00S 0.7(4) . . . . ?
C00K N005 C00Q C00I -176.18(18) . . . . ?
C00K N005 C00Q C00U 0.77(19) . . . . ?
C00K C00N C015 S001 175.81(13) . . . . ?
C00K C00N C015 C019 1.2(3) . . . . ?
C00K C012 C01H C019 -0.6(3) . . . . ?
C00K C012 C01H C01G -179.76(17) . . . . ?
C00L C00I C00Q N005 176.96(18) . . . . ?
C00L C00I C00Q C00U 0.4(3) . . . . ?
C00L C00X C00Y C00U 0.6(3) . . . . ?
C00M N006 C00R C00T 1.7(2) . . . . ?
C00M N006 C00R C014 -178.51(19) . . . . ?
C00M C00H C00N C00K -0.3(3) . . . . ?
C00M C00H C00N C015 173.31(18) . . . . ?
C00M C00H C00O S001 -175.15(13) . . . . ?
C00M C00H C00O C013 0.8(3) . . . . ?
C00M C00P C00T C00R 1.4(2) . . . . ?
C00M C00P C00T C01I -178.7(2) . . . . ?
C00M C00P C01J C00V 178.09(18) . . . . ?
C00M C00P C01J C013 -1.0(3) . . . . ?
C00N C00H C00M N006 5.2(3) . . . . ?
C00N C00H C00M C00P -171.56(18) . . . . ?
C00N C00H C00O S001 -0.1(2) . . . . ?
C00N C00H C00O C013 175.85(17) . . . . ?
C00N C00K C012 C00U -174.25(16) . . . . ?
C00N C00K C012 C01H 3.1(3) . . . . ?
C00N C015 C019 C016 177.31(18) . . . . ?
C00N C015 C019 C01H 1.1(3) . . . . ?
C00O S001 C015 C00N -1.10(15) . . . . ?
C00O S001 C015 C019 173.45(17) . . . . ?
C00O C00H C00M N006 179.02(17) . . . . ?
C00O C00H C00M C00P 2.2(3) . . . . ?
C00O C00H C00N C00K -174.27(18) . . . . ?
C00O C00H C00N C015 -0.7(2) . . . . ?
C00O C013 C01J C00P 3.9(3) . . . . ?
C00O C013 C01J C00V -175.26(18) . . . . ?
C00O C013 C01L C01P 178.1(2) . . . . ?
C00P C00T C01I C01T -179.4(2) . . . . ?
C00Q N005 C00K C00N 173.86(17) . . . . ?
C00Q N005 C00K C012 -1.0(2) . . . . ?
C00Q C00I C00L C00X 0.3(3) . . . . ?
C00Q C00U C00Y C00X 0.1(3) . . . . ?
C00Q C00U C012 C00K -0.3(2) . . . . ?
C00Q C00U C012 C01H -177.18(18) . . . . ?
C00R N006 C00M C00H -177.96(17) . . . . ?
C00R N006 C00M C00P -0.9(2) . . . . ?
C00R C00T C01I C01T 0.5(3) . . . . ?
C00R C014 C01M C01T 0.4(3) . . . . ?
C00S C008 C00C C00J 1.1(3) . . . . ?
C00T C00P C01J C00V -0.7(3) . . . . ?
C00T C00P C01J C013 -179.78(19) . . . . ?
C00T C00R C014 C01M 1.2(3) . . . . ?
C00T C01I C01T C01M 1.1(4) . . . . ?
C00U C012 C01H C019 175.93(18) . . . . ?
C00U C012 C01H C01G -3.2(3) . . . . ?
C00V C01D C01P C01L 2.3(3) . . . . ?
C00Y C00U C012 C00K 176.7(2) . . . . ?
C00Y C00U C012 C01H -0.2(4) . . . . ?
C010 N004 C00F C009 -70.9(2) . . . . ?
C010 N004 C00F C00Z 106.3(2) . . . . ?
C010 N004 C00J C00C -32.7(3) . . . . ?
C010 N004 C00J C01E 150.8(2) . . . . ?
C010 C011 C016 C019 -1.2(3) . . . . ?
C010 C01G C01H C012 179.23(17) . . . . ?
C010 C01G C01H C019 0.1(3) . . . . ?
C011 C010 C01G C01H -2.2(3) . . . . ?
C011 C016 C019 C015 -177.18(19) . . . . ?
C011 C016 C019 C01H -0.9(3) . . . . ?
C012 C00K C00N C00H 170.01(18) . . . . ?
C012 C00K C00N C015 -3.4(3) . . . . ?
C012 C00U C00Y C00X -176.53(19) . . . . ?
C013 C01L C01P C01D -2.4(3) . . . . ?
C014 C00R C00T C00P 178.28(17) . . . . ?
C014 C00R C00T C01I -1.6(3) . . . . ?
C014 C01M C01T C01I -1.5(4) . . . . ?
C015 S001 C00O C00H 0.70(15) . . . . ?
C015 S001 C00O C013 -175.26(17) . . . . ?
C015 C019 C01H C012 -1.4(3) . . . . ?
C015 C019 C01H C01G 177.80(17) . . . . ?
C016 C019 C01H C012 -177.73(17) . . . . ?
C016 C019 C01H C01G 1.4(3) . . . . ?
C017 C01K C01Q C01B 0.7(4) . . . . ?
C01B C00B C00G C017 1.8(3) . . . . ?
C01C C009 C00F N004 176.16(19) . . . . ?
C01C C009 C00F C00Z -1.1(3) . . . . ?
C01C C018 C01O C00Z -1.9(4) . . . . ?
C01D N007 C00D C00A -95.3(2) . . . . ?
C01D N007 C00D C00W 83.1(3) . . . . ?
C01D N007 C01N C01R -140.2(2) . . . . ?
C01D N007 C01N C01U 42.3(3) . . . . ?
C01D C00V C01J C00P 177.38(18) . . . . ?
C01D C00V C01J C013 -3.5(3) . . . . ?
C01G C010 C011 C016 2.7(3) . . . . ?
C01J C00P C00T C00R -179.71(19) . . . . ?
C01J C00P C00T C01I 0.2(4) . . . . ?
C01J C00V C01D N007 -179.85(19) . . . . ?
C01J C00V C01D C01P 0.8(3) . . . . ?
C01J C013 C01L C01P -0.4(3) . . . . ?
C01L C013 C01J C00P -177.55(16) . . . . ?
C01L C013 C01J C00V 3.3(3) . . . . ?
C01N N007 C00D C00A 82.1(2) . . . . ?
C01N N007 C00D C00W -99.6(2) . . . . ?
C01N N007 C01D C00V 12.5(3) . . . . ?
C01N N007 C01D C01P -168.2(2) . . . . ?
C01N C01R C01V C01W -0.9(4) . . . . ?
C01N C01U C01X C01W -2.0(4) . . . . ?
C01O C018 C01C C009 2.0(4) . . . . ?
C01R C01N C01U C01X 2.6(3) . . . . ?
C01R C01V C01W C01X 1.5(4) . . . . ?
C01U C01N C01R C01V -1.1(3) . . . . ?
C01V C01W C01X C01U 0.0(4) . . . . ?
C01Z C020 C022 O01Y -11.6(6) . . . . ?
C020 C01Z C021 O01Y -33.4(5) . . . . ?
C021 O01Y C022 C020 -9.7(7) . . . . ?
C021 C01Z C020 C022 26.8(5) . . . . ?
C022 O01Y C021 C01Z 27.3(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
