# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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 
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data_20240124sjy02_0m
_database_code_depnum_ccdc_archive 'CCDC 2331074'
loop_
_audit_author_name
_audit_author_address
'Wang L.'
;East China University of Science and Technology
China
;
_audit_update_record             
;
2024-02-05 deposited with the CCDC.	2024-06-24 downloaded from the CCDC.
;
_audit_creation_date             2024-01-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
lywang@zjnu.edu.cn
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C27 H22 O4)'
_chemical_formula_sum            'C54 H44 O8'
_chemical_formula_weight         820.89
_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'
O O 0.0492 0.0322 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.8604(5)
_cell_length_b                   25.0969(13)
_cell_length_c                   17.6092(9)
_cell_angle_alpha                90
_cell_angle_beta                 99.622(2)
_cell_angle_gamma                90
_cell_volume                     4296.4(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9860
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      68.398
_cell_measurement_theta_min      2.545
_shelx_estimated_absorpt_T_max   0.917
_shelx_estimated_absorpt_T_min   0.893
_exptl_absorpt_coefficient_mu    0.681
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1644
_diffrn_reflns_av_unetI/netI     0.0729
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            40901
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.532
_diffrn_reflns_theta_min         3.095
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_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           1.1
_diffrn_source_power             0.05500000000000001
_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                5729
_reflns_number_total             7867
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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         0.223
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       0.0018(3)
_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   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         7867
_refine_ls_number_restraints     182
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0661
_refine_ls_restrained_S_all      1.014
_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)+(0.0991P)²+0.7099P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1821
_refine_ls_wR_factor_ref         0.2086
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
3.a Ternary CH refined with riding coordinates:
 C00F(H00F), C00R(HC)
3.b Secondary CH2 refined with riding coordinates:
 C00O(HA,HB), C00U(HE,HF), C00X(H00A,H00B), C00Z(H00C,H00D)
3.c Aromatic/amide H refined with riding coordinates:
 C00H(H), C00N(H00N), C00S(HD), C010(H010), C011(HG), C012(H012), C013(H013),
 C014(HH), C015(H015), C016(HI), C017(HJ), C018(H018), C019(HK), C01A(H01A),
 C01B(H01B), C01C(HL), C01D(HM), C01E(HN), C01F(H01F), C01G(HO), C01H(HP),
 C01I(H01I), C01J(H01J), C01K(HQ), C01L(H01L), C01M(H01M), C01O(HU), C01P(H01P)
3.d Idealised Me refined as rotating group:
 C01N(HR,HS,HT), C01Q(H01C,H01D,H01E)
;
_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
O001 O 0.82883(14) 0.57485(5) 0.23935(9) 0.0613(4) Uani 1 1 d . U . . .
O002 O 0.04671(13) 0.19957(5) 0.43708(9) 0.0608(4) Uani 1 1 d . U . . .
O003 O -0.37773(16) 0.32907(7) 0.47831(11) 0.0797(5) Uani 1 1 d . U . . .
O004 O 0.99331(17) 0.45646(7) 0.19436(12) 0.0812(5) Uani 1 1 d . U . . .
O005 O 0.20091(17) 0.31888(6) 0.38742(12) 0.0794(5) Uani 1 1 d . U . . .
O006 O -0.19515(17) 0.38209(7) 0.50301(13) 0.0902(6) Uani 1 1 d . U . . .
O007 O 0.40273(16) 0.44520(7) 0.26183(11) 0.0813(5) Uani 1 1 d . U . . .
O008 O 0.58080(19) 0.39888(8) 0.32202(13) 0.0937(6) Uani 1 1 d . U . . .
C009 C -0.0281(2) 0.25670(9) 0.55891(13) 0.0603(5) Uani 1 1 d . U . . .
C00A C -0.2599(2) 0.33821(9) 0.47494(14) 0.0640(5) Uani 1 1 d . U . . .
C00B C 0.7137(2) 0.53402(9) 0.07811(13) 0.0615(5) Uani 1 1 d . U . . .
C00C C 0.1827(2) 0.18680(9) 0.44088(14) 0.0619(5) Uani 1 1 d . U . . .
C00D C 0.9629(2) 0.58951(9) 0.24185(14) 0.0625(5) Uani 1 1 d . U . . .
C00E C 0.7600(2) 0.51629(8) 0.36031(13) 0.0610(5) Uani 1 1 d . U . . .
C00F C -0.0263(2) 0.28749(8) 0.48560(13) 0.0586(5) Uani 1 1 d . U . . .
H00F H 0.030071 0.319486 0.498013 0.070 Uiso 1 1 calc R U . . .
C00G C 0.6987(2) 0.50960(8) 0.15369(13) 0.0598(5) Uani 1 1 d . U . . .
C00H C 0.6420(3) 0.53215(10) 0.38608(16) 0.0737(6) Uani 1 1 d . U . . .
H H 0.556585 0.523611 0.357697 0.088 Uiso 1 1 calc R U . . .
C00I C -0.0724(2) 0.24129(10) 0.27523(14) 0.0690(6) Uani 1 1 d . U . . .
C00J C -0.1651(2) 0.30428(9) 0.43753(14) 0.0618(5) Uani 1 1 d . U . . .
C00K C 0.8173(2) 0.51861(8) 0.22182(13) 0.0575(5) Uani 1 1 d . U . . .
C00L C -0.0871(2) 0.26492(9) 0.35164(14) 0.0628(5) Uani 1 1 d . U . . .
C00M C 0.0313(2) 0.25569(8) 0.41999(14) 0.0580(5) Uani 1 1 d . U . . .
C00N C -0.1465(2) 0.24365(9) 0.58634(15) 0.0681(6) Uani 1 1 d . U . . .
H00N H -0.231331 0.252854 0.557785 0.082 Uiso 1 1 calc R U . . .
C00O C 0.6676(2) 0.44954(9) 0.16328(14) 0.0657(6) Uani 1 1 d . U . . .
HA H 0.594105 0.435310 0.125158 0.079 Uiso 1 1 calc R U . . .
HB H 0.747859 0.426578 0.170756 0.079 Uiso 1 1 calc R U . . .
C00P C 0.1737(2) 0.27438(9) 0.40689(14) 0.0630(5) Uani 1 1 d . U . . .
C00Q C 0.9617(2) 0.50131(9) 0.20996(14) 0.0644(6) Uani 1 1 d . U . . .
C00R C 0.7609(2) 0.48602(8) 0.28658(13) 0.0587(5) Uani 1 1 d . U . . .
HC H 0.817817 0.454087 0.298266 0.070 Uiso 1 1 calc R U . . .
C00S C 0.6496(3) 0.58182(10) 0.05434(15) 0.0719(6) Uani 1 1 d . U . . .
HD H 0.596329 0.598779 0.085953 0.086 Uiso 1 1 calc R U . . .
C00T C 0.6221(2) 0.46932(9) 0.23856(14) 0.0614(5) Uani 1 1 d . U . . .
C00U C 0.5720(2) 0.52045(9) 0.19314(14) 0.0616(5) Uani 1 1 d . U . . .
HE H 0.577701 0.552709 0.223847 0.074 Uiso 1 1 calc R U . . .
HF H 0.483738 0.517147 0.159619 0.074 Uiso 1 1 calc R U . . .
C00V C 0.2633(2) 0.22832(9) 0.42333(14) 0.0634(6) Uani 1 1 d . U . . .
C00W C 1.0466(2) 0.54863(9) 0.22396(14) 0.0650(6) Uani 1 1 d . U . . .
C00X C -0.1188(2) 0.32459(9) 0.36270(15) 0.0672(6) Uani 1 1 d . U . . .
H00A H -0.191997 0.339109 0.324683 0.081 Uiso 1 1 calc R U . . .
H00B H -0.038644 0.347622 0.370831 0.081 Uiso 1 1 calc R U . . .
C00Y C 0.5357(2) 0.43386(9) 0.27955(15) 0.0658(6) Uani 1 1 d . U . . .
C00Z C -0.2140(2) 0.25323(10) 0.39155(14) 0.0646(6) Uani 1 1 d . U . . .
H00C H -0.302458 0.256346 0.358216 0.077 Uiso 1 1 calc R U . . .
H00D H -0.207241 0.220796 0.421903 0.077 Uiso 1 1 calc R U . . .
C010 C 0.2370(3) 0.13680(10) 0.46068(17) 0.0771(7) Uani 1 1 d . U . . .
H010 H 0.182451 0.108684 0.472252 0.093 Uiso 1 1 calc R U . . .
C011 C 0.8847(3) 0.52950(11) 0.40490(16) 0.0760(7) Uani 1 1 d . U . . .
HG H 0.965832 0.518527 0.389297 0.091 Uiso 1 1 calc R U . . .
C012 C 0.4048(2) 0.22175(11) 0.42598(17) 0.0763(7) Uani 1 1 d . U . . .
H012 H 0.459666 0.249870 0.414878 0.092 Uiso 1 1 calc R U . . .
C013 C -0.1419(3) 0.21704(11) 0.65577(16) 0.0799(7) Uani 1 1 d . U . . .
H013 H -0.222972 0.209390 0.674003 0.096 Uiso 1 1 calc R U . . .
C014 C 1.0140(3) 0.64028(10) 0.26030(16) 0.0778(7) Uani 1 1 d . U . . .
HH H 0.958074 0.667769 0.272463 0.093 Uiso 1 1 calc R U . . .
C015 C -0.1179(3) 0.19029(11) 0.25599(17) 0.0826(7) Uani 1 1 d . U . . .
H015 H -0.155207 0.170098 0.291721 0.099 Uiso 1 1 calc R U . . .
C016 C 0.7932(3) 0.50961(11) 0.02987(16) 0.0785(7) Uani 1 1 d . U . . .
HI H 0.836127 0.477309 0.044232 0.094 Uiso 1 1 calc R U . . .
C017 C 1.1869(2) 0.55736(12) 0.22426(17) 0.0793(7) Uani 1 1 d . U . . .
HJ H 1.243707 0.529985 0.212765 0.095 Uiso 1 1 calc R U . . .
C018 C 0.0963(2) 0.24104(11) 0.60237(16) 0.0768(7) Uani 1 1 d . U . . .
H018 H 0.177976 0.249339 0.585159 0.092 Uiso 1 1 calc R U . . .
C019 C 0.6496(3) 0.56080(12) 0.45414(18) 0.0874(8) Uani 1 1 d . U . . .
HK H 0.568914 0.570611 0.471324 0.105 Uiso 1 1 calc R U . . .
C01A C 0.4597(3) 0.17271(12) 0.4454(2) 0.0900(9) Uani 1 1 d . U . . .
H01A H 0.553475 0.167146 0.447320 0.108 Uiso 1 1 calc R U . . .
C01B C -0.0171(3) 0.20193(11) 0.69775(17) 0.0866(8) Uani 1 1 d . U . . .
H01B H -0.013360 0.184008 0.744279 0.104 Uiso 1 1 calc R U . . .
C01C C 0.6633(3) 0.60467(12) -0.01518(17) 0.0863(8) Uani 1 1 d . U . . .
HL H 0.618512 0.636485 -0.030467 0.104 Uiso 1 1 calc R U . . .
C01D C 0.8915(3) 0.55865(13) 0.47213(17) 0.0886(8) Uani 1 1 d . U . . .
HM H 0.976583 0.567230 0.500914 0.106 Uiso 1 1 calc R U . . .
C01E C 1.1523(3) 0.64758(12) 0.25954(19) 0.0934(9) Uani 1 1 d . U . . .
HN H 1.190183 0.681115 0.271388 0.112 Uiso 1 1 calc R U . . .
C01F C 0.3771(3) 0.13112(12) 0.4622(2) 0.0929(9) Uani 1 1 d . U . . .
H01F H 0.417391 0.098121 0.475107 0.111 Uiso 1 1 calc R U . . .
C01G C 0.7738(3) 0.57480(12) 0.49625(17) 0.0873(8) Uani 1 1 d . U . . .
HO H 0.777853 0.595083 0.540774 0.105 Uiso 1 1 calc R U . . .
C01H C 1.2376(3) 0.60700(13) 0.2418(2) 0.0926(9) Uani 1 1 d . U . . .
HP H 1.330348 0.613865 0.242021 0.111 Uiso 1 1 calc R U . . .
C01I C -0.0192(3) 0.27109(14) 0.22140(18) 0.0915(9) Uani 1 1 d . U . . .
H01I H 0.010004 0.305866 0.232691 0.110 Uiso 1 1 calc R U . . .
C01J C 0.1012(3) 0.21358(13) 0.67021(18) 0.0911(9) Uani 1 1 d . U . . .
H01J H 0.185598 0.202820 0.697653 0.109 Uiso 1 1 calc R U . . .
C01K C 0.7442(3) 0.57998(13) -0.06229(17) 0.0902(8) Uani 1 1 d . U . . .
HQ H 0.754388 0.595266 -0.109112 0.108 Uiso 1 1 calc R U . . .
C01L C -0.0547(3) 0.19775(17) 0.1318(2) 0.1021(10) Uani 1 1 d . U . . .
H01L H -0.048668 0.183049 0.083961 0.123 Uiso 1 1 calc R U . . .
C01M C -0.1094(4) 0.16854(14) 0.18501(19) 0.0991(9) Uani 1 1 d . U . . .
H01M H -0.140823 0.134077 0.173307 0.119 Uiso 1 1 calc R U . . .
C01N C 0.3115(3) 0.41290(14) 0.3002(2) 0.1038(10) Uani 1 1 d . U . . .
HR H 0.302585 0.378042 0.277485 0.156 Uiso 1 1 calc R U . . .
HS H 0.222589 0.429484 0.294494 0.156 Uiso 1 1 calc R U . . .
HT H 0.349108 0.409914 0.353968 0.156 Uiso 1 1 calc R U . . .
C01O C 0.8089(3) 0.53294(14) -0.03931(18) 0.0916(8) Uani 1 1 d . U . . .
HU H 0.863850 0.516546 -0.070515 0.110 Uiso 1 1 calc R U . . .
C01P C -0.0090(3) 0.24856(18) 0.14883(19) 0.1058(11) Uani 1 1 d . U . . .
H01P H 0.028674 0.268267 0.112782 0.127 Uiso 1 1 calc R U . . .
C01Q C -0.2730(3) 0.42037(13) 0.5381(2) 0.1067(11) Uani 1 1 d . U . . .
H01C H -0.345642 0.434211 0.500120 0.160 Uiso 1 1 calc R U . . .
H01D H -0.213759 0.448980 0.559167 0.160 Uiso 1 1 calc R U . . .
H01E H -0.311628 0.403560 0.578567 0.160 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
O001 C00D 1.365(2) . ?
O001 C00K 1.445(2) . ?
O002 C00C 1.369(2) . ?
O002 C00M 1.443(2) . ?
O003 C00A 1.195(3) . ?
O004 C00Q 1.211(3) . ?
O005 C00P 1.211(3) . ?
O006 C00A 1.326(3) . ?
O006 C01Q 1.433(3) . ?
O007 C00Y 1.327(3) . ?
O007 C01N 1.459(3) . ?
O008 C00Y 1.190(3) . ?
C009 C00F 1.507(3) . ?
C009 C00N 1.376(3) . ?
C009 C018 1.389(3) . ?
C00A C00J 1.496(3) . ?
C00B C00G 1.495(3) . ?
C00B C00S 1.388(3) . ?
C00B C016 1.390(3) . ?
C00C C00V 1.377(3) . ?
C00C C010 1.386(3) . ?
C00D C00W 1.386(3) . ?
C00D C014 1.389(3) . ?
C00E C00H 1.376(3) . ?
C00E C00R 1.506(3) . ?
C00E C011 1.384(3) . ?
C00F H00F 0.9800 . ?
C00F C00J 1.543(3) . ?
C00F C00M 1.585(3) . ?
C00G C00K 1.546(3) . ?
C00G C00O 1.553(3) . ?
C00G C00U 1.551(3) . ?
C00H H 0.9300 . ?
C00H C019 1.389(4) . ?
C00I C00L 1.500(3) . ?
C00I C015 1.380(4) . ?
C00I C01I 1.379(4) . ?
C00J C00X 1.551(3) . ?
C00J C00Z 1.549(3) . ?
C00K C00Q 1.536(3) . ?
C00K C00R 1.578(3) . ?
C00L C00M 1.548(3) . ?
C00L C00X 1.548(3) . ?
C00L C00Z 1.561(3) . ?
C00M C00P 1.534(3) . ?
C00N H00N 0.9300 . ?
C00N C013 1.387(4) . ?
C00O HA 0.9700 . ?
C00O HB 0.9700 . ?
C00O C00T 1.550(3) . ?
C00P C00V 1.454(3) . ?
C00Q C00W 1.450(3) . ?
C00R HC 0.9800 . ?
C00R C00T 1.542(3) . ?
C00S HD 0.9300 . ?
C00S C01C 1.379(4) . ?
C00T C00U 1.549(3) . ?
C00T C00Y 1.498(3) . ?
C00U HE 0.9700 . ?
C00U HF 0.9700 . ?
C00V C012 1.398(3) . ?
C00W C017 1.400(3) . ?
C00X H00A 0.9700 . ?
C00X H00B 0.9700 . ?
C00Z H00C 0.9700 . ?
C00Z H00D 0.9700 . ?
C010 H010 0.9300 . ?
C010 C01F 1.385(4) . ?
C011 HG 0.9300 . ?
C011 C01D 1.384(4) . ?
C012 H012 0.9300 . ?
C012 C01A 1.365(4) . ?
C013 H013 0.9300 . ?
C013 C01B 1.379(4) . ?
C014 HH 0.9300 . ?
C014 C01E 1.379(4) . ?
C015 H015 0.9300 . ?
C015 C01M 1.379(4) . ?
C016 HI 0.9300 . ?
C016 C01O 1.383(4) . ?
C017 HJ 0.9300 . ?
C017 C01H 1.359(4) . ?
C018 H018 0.9300 . ?
C018 C01J 1.373(4) . ?
C019 HK 0.9300 . ?
C019 C01G 1.367(4) . ?
C01A H01A 0.9300 . ?
C01A C01F 1.386(4) . ?
C01B H01B 0.9300 . ?
C01B C01J 1.367(4) . ?
C01C HL 0.9300 . ?
C01C C01K 1.389(4) . ?
C01D HM 0.9300 . ?
C01D C01G 1.363(4) . ?
C01E HN 0.9300 . ?
C01E C01H 1.389(4) . ?
C01F H01F 0.9300 . ?
C01G HO 0.9300 . ?
C01H HP 0.9300 . ?
C01I H01I 0.9300 . ?
C01I C01P 1.416(4) . ?
C01J H01J 0.9300 . ?
C01K HQ 0.9300 . ?
C01K C01O 1.370(5) . ?
C01L H01L 0.9300 . ?
C01L C01M 1.370(5) . ?
C01L C01P 1.369(5) . ?
C01M H01M 0.9300 . ?
C01N HR 0.9600 . ?
C01N HS 0.9600 . ?
C01N HT 0.9600 . ?
C01O HU 0.9300 . ?
C01P H01P 0.9300 . ?
C01Q H01C 0.9600 . ?
C01Q H01D 0.9600 . ?
C01Q H01E 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00D O001 C00K 108.14(15) . . ?
C00C O002 C00M 107.87(15) . . ?
C00A O006 C01Q 117.3(2) . . ?
C00Y O007 C01N 115.7(2) . . ?
C00N C009 C00F 123.70(19) . . ?
C00N C009 C018 117.5(2) . . ?
C018 C009 C00F 118.8(2) . . ?
O003 C00A O006 123.5(2) . . ?
O003 C00A C00J 126.6(2) . . ?
O006 C00A C00J 109.83(18) . . ?
C00S C00B C00G 121.0(2) . . ?
C00S C00B C016 118.1(2) . . ?
C016 C00B C00G 120.9(2) . . ?
O002 C00C C00V 114.14(19) . . ?
O002 C00C C010 123.9(2) . . ?
C00V C00C C010 121.9(2) . . ?
O001 C00D C00W 113.80(19) . . ?
O001 C00D C014 124.5(2) . . ?
C00W C00D C014 121.7(2) . . ?
C00H C00E C00R 123.9(2) . . ?
C00H C00E C011 117.6(2) . . ?
C011 C00E C00R 118.5(2) . . ?
C009 C00F H00F 108.4 . . ?
C009 C00F C00J 118.26(18) . . ?
C009 C00F C00M 115.02(17) . . ?
C00J C00F H00F 108.4 . . ?
C00J C00F C00M 97.51(17) . . ?
C00M C00F H00F 108.4 . . ?
C00B C00G C00K 117.14(18) . . ?
C00B C00G C00O 123.1(2) . . ?
C00B C00G C00U 122.28(18) . . ?
C00K C00G C00O 101.23(17) . . ?
C00K C00G C00U 100.84(18) . . ?
C00U C00G C00O 86.18(17) . . ?
C00E C00H H 119.7 . . ?
C00E C00H C019 120.5(2) . . ?
C019 C00H H 119.7 . . ?
C015 C00I C00L 120.7(2) . . ?
C01I C00I C00L 120.5(2) . . ?
C01I C00I C015 118.7(3) . . ?
C00A C00J C00F 118.4(2) . . ?
C00A C00J C00X 118.78(19) . . ?
C00A C00J C00Z 122.56(18) . . ?
C00F C00J C00X 101.27(17) . . ?
C00F C00J C00Z 103.35(17) . . ?
C00Z C00J C00X 86.44(18) . . ?
O001 C00K C00G 109.32(16) . . ?
O001 C00K C00Q 105.26(16) . . ?
O001 C00K C00R 112.12(17) . . ?
C00G C00K C00R 99.96(16) . . ?
C00Q C00K C00G 116.85(19) . . ?
C00Q C00K C00R 113.46(17) . . ?
C00I C00L C00M 117.70(19) . . ?
C00I C00L C00X 123.2(2) . . ?
C00I C00L C00Z 122.31(19) . . ?
C00M C00L C00X 100.87(18) . . ?
C00M C00L C00Z 100.31(18) . . ?
C00X C00L C00Z 86.09(17) . . ?
O002 C00M C00F 112.18(18) . . ?
O002 C00M C00L 110.34(16) . . ?
O002 C00M C00P 105.24(16) . . ?
C00L C00M C00F 100.11(16) . . ?
C00P C00M C00F 113.82(17) . . ?
C00P C00M C00L 115.34(19) . . ?
C009 C00N H00N 119.4 . . ?
C009 C00N C013 121.3(2) . . ?
C013 C00N H00N 119.4 . . ?
C00G C00O HA 114.9 . . ?
C00G C00O HB 114.8 . . ?
HA C00O HB 111.9 . . ?
C00T C00O C00G 82.69(16) . . ?
C00T C00O HA 114.9 . . ?
C00T C00O HB 114.8 . . ?
O005 C00P C00M 125.2(2) . . ?
O005 C00P C00V 129.3(2) . . ?
C00V C00P C00M 105.51(18) . . ?
O004 C00Q C00K 124.9(2) . . ?
O004 C00Q C00W 129.5(2) . . ?
C00W C00Q C00K 105.50(18) . . ?
C00E C00R C00K 114.54(17) . . ?
C00E C00R HC 108.5 . . ?
C00E C00R C00T 118.50(18) . . ?
C00K C00R HC 108.5 . . ?
C00T C00R C00K 97.59(17) . . ?
C00T C00R HC 108.5 . . ?
C00B C00S HD 119.3 . . ?
C01C C00S C00B 121.4(3) . . ?
C01C C00S HD 119.3 . . ?
C00R C00T C00O 101.47(18) . . ?
C00R C00T C00U 103.62(17) . . ?
C00U C00T C00O 86.37(17) . . ?
C00Y C00T C00O 119.40(19) . . ?
C00Y C00T C00R 114.9(2) . . ?
C00Y C00T C00U 125.66(19) . . ?
C00G C00U HE 114.8 . . ?
C00G C00U HF 114.8 . . ?
C00T C00U C00G 82.79(16) . . ?
C00T C00U HE 114.8 . . ?
C00T C00U HF 114.8 . . ?
HE C00U HF 111.9 . . ?
C00C C00V C00P 107.00(19) . . ?
C00C C00V C012 120.9(2) . . ?
C012 C00V C00P 132.1(2) . . ?
C00D C00W C00Q 107.23(19) . . ?
C00D C00W C017 120.6(2) . . ?
C017 C00W C00Q 132.1(2) . . ?
C00J C00X H00A 114.8 . . ?
C00J C00X H00B 114.8 . . ?
C00L C00X C00J 83.29(17) . . ?
C00L C00X H00A 114.8 . . ?
C00L C00X H00B 114.8 . . ?
H00A C00X H00B 111.8 . . ?
O007 C00Y C00T 112.24(19) . . ?
O008 C00Y O007 123.8(2) . . ?
O008 C00Y C00T 123.9(2) . . ?
C00J C00Z C00L 82.95(16) . . ?
C00J C00Z H00C 114.8 . . ?
C00J C00Z H00D 114.8 . . ?
C00L C00Z H00C 114.8 . . ?
C00L C00Z H00D 114.8 . . ?
H00C C00Z H00D 111.9 . . ?
C00C C010 H010 121.9 . . ?
C01F C010 C00C 116.1(2) . . ?
C01F C010 H010 121.9 . . ?
C00E C011 HG 119.2 . . ?
C01D C011 C00E 121.6(3) . . ?
C01D C011 HG 119.2 . . ?
C00V C012 H012 121.1 . . ?
C01A C012 C00V 117.8(2) . . ?
C01A C012 H012 121.1 . . ?
C00N C013 H013 120.0 . . ?
C01B C013 C00N 120.0(3) . . ?
C01B C013 H013 120.0 . . ?
C00D C014 HH 121.9 . . ?
C01E C014 C00D 116.1(3) . . ?
C01E C014 HH 121.9 . . ?
C00I C015 H015 119.2 . . ?
C01M C015 C00I 121.5(3) . . ?
C01M C015 H015 119.2 . . ?
C00B C016 HI 119.7 . . ?
C01O C016 C00B 120.6(3) . . ?
C01O C016 HI 119.7 . . ?
C00W C017 HJ 121.0 . . ?
C01H C017 C00W 118.1(3) . . ?
C01H C017 HJ 121.0 . . ?
C009 C018 H018 119.3 . . ?
C01J C018 C009 121.4(3) . . ?
C01J C018 H018 119.3 . . ?
C00H C019 HK 119.5 . . ?
C01G C019 C00H 121.0(3) . . ?
C01G C019 HK 119.5 . . ?
C012 C01A H01A 119.7 . . ?
C012 C01A C01F 120.6(2) . . ?
C01F C01A H01A 119.7 . . ?
C013 C01B H01B 120.4 . . ?
C01J C01B C013 119.3(3) . . ?
C01J C01B H01B 120.4 . . ?
C00S C01C HL 120.1 . . ?
C00S C01C C01K 119.7(3) . . ?
C01K C01C HL 120.1 . . ?
C011 C01D HM 119.9 . . ?
C01G C01D C011 120.1(3) . . ?
C01G C01D HM 119.9 . . ?
C014 C01E HN 118.6 . . ?
C014 C01E C01H 122.8(3) . . ?
C01H C01E HN 118.6 . . ?
C010 C01F C01A 122.6(3) . . ?
C010 C01F H01F 118.7 . . ?
C01A C01F H01F 118.7 . . ?
C019 C01G HO 120.4 . . ?
C01D C01G C019 119.1(3) . . ?
C01D C01G HO 120.4 . . ?
C017 C01H C01E 120.7(3) . . ?
C017 C01H HP 119.7 . . ?
C01E C01H HP 119.7 . . ?
C00I C01I H01I 120.1 . . ?
C00I C01I C01P 119.8(3) . . ?
C01P C01I H01I 120.1 . . ?
C018 C01J H01J 119.7 . . ?
C01B C01J C018 120.5(3) . . ?
C01B C01J H01J 119.7 . . ?
C01C C01K HQ 120.2 . . ?
C01O C01K C01C 119.6(3) . . ?
C01O C01K HQ 120.2 . . ?
C01M C01L H01L 120.0 . . ?
C01P C01L H01L 120.0 . . ?
C01P C01L C01M 120.1(3) . . ?
C015 C01M H01M 120.0 . . ?
C01L C01M C015 119.9(3) . . ?
C01L C01M H01M 120.0 . . ?
O007 C01N HR 109.5 . . ?
O007 C01N HS 109.5 . . ?
O007 C01N HT 109.5 . . ?
HR C01N HS 109.5 . . ?
HR C01N HT 109.5 . . ?
HS C01N HT 109.5 . . ?
C016 C01O HU 119.7 . . ?
C01K C01O C016 120.6(3) . . ?
C01K C01O HU 119.7 . . ?
C01I C01P H01P 120.0 . . ?
C01L C01P C01I 120.0(3) . . ?
C01L C01P H01P 120.0 . . ?
O006 C01Q H01C 109.5 . . ?
O006 C01Q H01D 109.5 . . ?
O006 C01Q H01E 109.5 . . ?
H01C C01Q H01D 109.5 . . ?
H01C C01Q H01E 109.5 . . ?
H01D C01Q H01E 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O001 C00D C00W C00Q -1.6(3) . . . . ?
O001 C00D C00W C017 -179.8(2) . . . . ?
O001 C00D C014 C01E -179.8(2) . . . . ?
O001 C00K C00Q O004 179.9(2) . . . . ?
O001 C00K C00Q C00W 1.7(2) . . . . ?
O001 C00K C00R C00E -12.8(2) . . . . ?
O001 C00K C00R C00T 113.34(18) . . . . ?
O002 C00C C00V C00P 0.9(3) . . . . ?
O002 C00C C00V C012 178.9(2) . . . . ?
O002 C00C C010 C01F -179.5(2) . . . . ?
O002 C00M C00P O005 176.2(2) . . . . ?
O002 C00M C00P C00V -4.3(2) . . . . ?
O003 C00A C00J C00F -126.2(3) . . . . ?
O003 C00A C00J C00X 110.4(3) . . . . ?
O003 C00A C00J C00Z 4.9(4) . . . . ?
O004 C00Q C00W C00D -178.2(3) . . . . ?
O004 C00Q C00W C017 -0.3(5) . . . . ?
O005 C00P C00V C00C -178.3(3) . . . . ?
O005 C00P C00V C012 4.0(5) . . . . ?
O006 C00A C00J C00F 55.6(3) . . . . ?
O006 C00A C00J C00X -67.8(3) . . . . ?
O006 C00A C00J C00Z -173.3(2) . . . . ?
C009 C00F C00J C00A 58.2(3) . . . . ?
C009 C00F C00J C00X -170.06(19) . . . . ?
C009 C00F C00J C00Z -81.1(2) . . . . ?
C009 C00F C00M O002 11.3(2) . . . . ?
C009 C00F C00M C00L 128.30(18) . . . . ?
C009 C00F C00M C00P -108.1(2) . . . . ?
C009 C00N C013 C01B -1.7(4) . . . . ?
C009 C018 C01J C01B -1.5(5) . . . . ?
C00A C00J C00X C00L -159.6(2) . . . . ?
C00A C00J C00Z C00L 155.9(2) . . . . ?
C00B C00G C00K O001 63.3(2) . . . . ?
C00B C00G C00K C00Q -56.0(3) . . . . ?
C00B C00G C00K C00R -178.86(18) . . . . ?
C00B C00G C00O C00T -160.9(2) . . . . ?
C00B C00G C00U C00T 161.6(2) . . . . ?
C00B C00S C01C C01K -0.9(4) . . . . ?
C00B C016 C01O C01K -1.3(5) . . . . ?
C00C O002 C00M C00F -119.46(18) . . . . ?
C00C O002 C00M C00L 129.85(19) . . . . ?
C00C O002 C00M C00P 4.8(2) . . . . ?
C00C C00V C012 C01A 0.9(4) . . . . ?
C00C C010 C01F C01A 0.2(5) . . . . ?
C00D O001 C00K C00G -128.98(19) . . . . ?
C00D O001 C00K C00Q -2.7(2) . . . . ?
C00D O001 C00K C00R 121.11(18) . . . . ?
C00D C00W C017 C01H -0.6(4) . . . . ?
C00D C014 C01E C01H -0.3(5) . . . . ?
C00E C00H C019 C01G 1.3(4) . . . . ?
C00E C00R C00T C00O 170.08(18) . . . . ?
C00E C00R C00T C00U 81.1(2) . . . . ?
C00E C00R C00T C00Y -59.6(3) . . . . ?
C00E C011 C01D C01G 0.4(5) . . . . ?
C00F C009 C00N C013 -177.4(2) . . . . ?
C00F C009 C018 C01J 179.1(2) . . . . ?
C00F C00J C00X C00L 68.88(17) . . . . ?
C00F C00J C00Z C00L -67.00(19) . . . . ?
C00F C00M C00P O005 -60.6(3) . . . . ?
C00F C00M C00P C00V 119.0(2) . . . . ?
C00G C00B C00S C01C 179.8(2) . . . . ?
C00G C00B C016 C01O -178.7(2) . . . . ?
C00G C00K C00Q O004 -58.6(3) . . . . ?
C00G C00K C00Q C00W 123.2(2) . . . . ?
C00G C00K C00R C00E -128.54(18) . . . . ?
C00G C00K C00R C00T -2.38(18) . . . . ?
C00G C00O C00T C00R -68.77(17) . . . . ?
C00G C00O C00T C00U 34.40(15) . . . . ?
C00G C00O C00T C00Y 163.80(19) . . . . ?
C00H C00E C00R C00K 111.4(2) . . . . ?
C00H C00E C00R C00T -3.0(3) . . . . ?
C00H C00E C011 C01D -1.4(4) . . . . ?
C00H C019 C01G C01D -2.3(5) . . . . ?
C00I C00L C00M O002 -62.5(3) . . . . ?
C00I C00L C00M C00F 179.12(19) . . . . ?
C00I C00L C00M C00P 56.6(3) . . . . ?
C00I C00L C00X C00J 160.3(2) . . . . ?
C00I C00L C00Z C00J -161.1(2) . . . . ?
C00I C015 C01M C01L 0.0(5) . . . . ?
C00I C01I C01P C01L 1.4(5) . . . . ?
C00J C00F C00M O002 -114.75(17) . . . . ?
C00J C00F C00M C00L 2.25(18) . . . . ?
C00J C00F C00M C00P 125.89(19) . . . . ?
C00K O001 C00D C00W 2.8(3) . . . . ?
C00K O001 C00D C014 -177.2(2) . . . . ?
C00K C00G C00O C00T 65.97(18) . . . . ?
C00K C00G C00U C00T -66.35(17) . . . . ?
C00K C00Q C00W C00D -0.2(3) . . . . ?
C00K C00Q C00W C017 177.7(3) . . . . ?
C00K C00R C00T C00O 46.77(18) . . . . ?
C00K C00R C00T C00U -42.2(2) . . . . ?
C00K C00R C00T C00Y 177.05(18) . . . . ?
C00L C00I C015 C01M 177.8(2) . . . . ?
C00L C00I C01I C01P -178.5(2) . . . . ?
C00L C00M C00P O005 54.3(3) . . . . ?
C00L C00M C00P C00V -126.1(2) . . . . ?
C00M O002 C00C C00V -3.8(3) . . . . ?
C00M O002 C00C C010 176.1(2) . . . . ?
C00M C00F C00J C00A -178.10(18) . . . . ?
C00M C00F C00J C00X -46.34(19) . . . . ?
C00M C00F C00J C00Z 42.6(2) . . . . ?
C00M C00L C00X C00J -66.02(17) . . . . ?
C00M C00L C00Z C00J 66.52(18) . . . . ?
C00M C00P C00V C00C 2.2(3) . . . . ?
C00M C00P C00V C012 -175.5(3) . . . . ?
C00N C009 C00F C00J -1.4(3) . . . . ?
C00N C009 C00F C00M -115.9(2) . . . . ?
C00N C009 C018 C01J 0.0(4) . . . . ?
C00N C013 C01B C01J 0.1(4) . . . . ?
C00O C00G C00K O001 -160.07(17) . . . . ?
C00O C00G C00K C00Q 80.6(2) . . . . ?
C00O C00G C00K C00R -42.25(19) . . . . ?
C00O C00G C00U C00T 34.37(16) . . . . ?
C00O C00T C00U C00G -34.43(15) . . . . ?
C00O C00T C00Y O007 -97.0(2) . . . . ?
C00O C00T C00Y O008 81.7(3) . . . . ?
C00P C00V C012 C01A 178.4(3) . . . . ?
C00Q C00K C00R C00E 106.3(2) . . . . ?
C00Q C00K C00R C00T -127.56(18) . . . . ?
C00Q C00W C017 C01H -178.2(3) . . . . ?
C00R C00E C00H C019 -178.9(2) . . . . ?
C00R C00E C011 C01D 178.0(2) . . . . ?
C00R C00K C00Q O004 56.9(3) . . . . ?
C00R C00K C00Q C00W -121.2(2) . . . . ?
C00R C00T C00U C00G 66.50(19) . . . . ?
C00R C00T C00Y O007 142.2(2) . . . . ?
C00R C00T C00Y O008 -39.2(3) . . . . ?
C00S C00B C00G C00K -99.1(2) . . . . ?
C00S C00B C00G C00O 134.4(2) . . . . ?
C00S C00B C00G C00U 25.9(3) . . . . ?
C00S C00B C016 C01O 0.9(4) . . . . ?
C00S C01C C01K C01O 0.4(4) . . . . ?
C00U C00G C00K O001 -71.9(2) . . . . ?
C00U C00G C00K C00Q 168.79(17) . . . . ?
C00U C00G C00K C00R 45.97(18) . . . . ?
C00U C00G C00O C00T -34.34(15) . . . . ?
C00U C00T C00Y O007 11.4(3) . . . . ?
C00U C00T C00Y O008 -169.9(3) . . . . ?
C00V C00C C010 C01F 0.4(4) . . . . ?
C00V C012 C01A C01F -0.4(5) . . . . ?
C00W C00D C014 C01E 0.2(4) . . . . ?
C00W C017 C01H C01E 0.5(5) . . . . ?
C00X C00J C00Z C00L 33.75(15) . . . . ?
C00X C00L C00M O002 160.60(17) . . . . ?
C00X C00L C00M C00F 42.24(19) . . . . ?
C00X C00L C00M C00P -80.3(2) . . . . ?
C00X C00L C00Z C00J -33.83(16) . . . . ?
C00Y C00T C00U C00G -158.5(2) . . . . ?
C00Z C00J C00X C00L -34.04(15) . . . . ?
C00Z C00L C00M O002 72.6(2) . . . . ?
C00Z C00L C00M C00F -45.72(19) . . . . ?
C00Z C00L C00M C00P -168.29(18) . . . . ?
C00Z C00L C00X C00J 33.74(15) . . . . ?
C010 C00C C00V C00P -179.0(2) . . . . ?
C010 C00C C00V C012 -1.0(4) . . . . ?
C011 C00E C00H C019 0.6(4) . . . . ?
C011 C00E C00R C00K -68.0(3) . . . . ?
C011 C00E C00R C00T 177.6(2) . . . . ?
C011 C01D C01G C019 1.5(5) . . . . ?
C012 C01A C01F C010 -0.2(5) . . . . ?
C013 C01B C01J C018 1.4(5) . . . . ?
C014 C00D C00W C00Q 178.4(2) . . . . ?
C014 C00D C00W C017 0.3(4) . . . . ?
C014 C01E C01H C017 -0.1(5) . . . . ?
C015 C00I C00L C00M 89.0(3) . . . . ?
C015 C00I C00L C00X -144.3(2) . . . . ?
C015 C00I C00L C00Z -35.8(3) . . . . ?
C015 C00I C01I C01P -1.6(4) . . . . ?
C016 C00B C00G C00K 80.5(3) . . . . ?
C016 C00B C00G C00O -46.0(3) . . . . ?
C016 C00B C00G C00U -154.5(2) . . . . ?
C016 C00B C00S C01C 0.2(4) . . . . ?
C018 C009 C00F C00J 179.5(2) . . . . ?
C018 C009 C00F C00M 65.1(3) . . . . ?
C018 C009 C00N C013 1.6(4) . . . . ?
C01C C01K C01O C016 0.7(5) . . . . ?
C01I C00I C00L C00M -94.1(3) . . . . ?
C01I C00I C00L C00X 32.5(3) . . . . ?
C01I C00I C00L C00Z 141.0(2) . . . . ?
C01I C00I C015 C01M 0.9(4) . . . . ?
C01M C01L C01P C01I -0.4(5) . . . . ?
C01N O007 C00Y O008 2.1(4) . . . . ?
C01N O007 C00Y C00T -179.2(2) . . . . ?
C01P C01L C01M C015 -0.3(5) . . . . ?
C01Q O006 C00A O003 -0.8(4) . . . . ?
C01Q O006 C00A C00J 177.4(3) . . . . ?


_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_20231130_sjyz14_0m
_database_code_depnum_ccdc_archive 'CCDC 2331076'
loop_
_audit_author_name
_audit_author_address
'Jiayi Su'
;East China University of Science and Technology
China
;
_audit_update_record             
;
2024-02-05 deposited with the CCDC.	2024-06-24 downloaded from the CCDC.
;
_audit_creation_date             2023-12-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
lywang@zjnu.edu.cn
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H25 N O5 S'
_chemical_formula_sum            'C28 H25 N O5 S'
_chemical_formula_weight         487.55
_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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.4800(14)
_cell_length_b                   8.6087(8)
_cell_length_c                   20.1610(19)
_cell_angle_alpha                90
_cell_angle_beta                 98.053(4)
_cell_angle_gamma                90
_cell_volume                     2488.4(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9874
_cell_measurement_temperature    290.00
_cell_measurement_theta_max      68.284
_cell_measurement_theta_min      3.534
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.478
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0977 before and 0.0574 after correction.
The Ratio of minimum to maximum transmission is 0.7727.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20445
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.303
_diffrn_reflns_theta_min         5.032
_diffrn_ambient_temperature      290.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_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           1.1
_diffrn_source_power             0.05500000000000001
_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                4037
_reflns_number_total             4555
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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         0.202
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         4555
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0422
_refine_ls_restrained_S_all      1.038
_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)+(0.0582P)²+0.7498P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1102
_refine_ls_wR_factor_ref         0.1154
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
O1 \\sim O0: within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01
within 2A
Uanis(O1) \\sim Ueq, Uanis(O0) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
3. Others
 Fixed Sof: O0(0.5) O1(0.5)
4.a Ternary CH refined with riding coordinates:
 C008(H008)
4.b Secondary CH2 refined with riding coordinates:
 C00F(H00A,H00B), C00H(H00C,H00D)
4.c Aromatic/amide H refined with riding coordinates:
 C00I(H00I), C00K(H00K), C00M(H00M), C00N(H00N), C00P(H00P), C00Q(H00Q),
 C00R(H00R), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X),
 C00Y(H00Y), C00Z(H00Z)
4.d Idealised Me refined as rotating group:
 C00O(H00E,H00F,H00G), C00S(H00H,H00J,H00L)
;
_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 0.84305(3) 0.04417(6) 0.55155(2) 0.05151(15) Uani 1 1 d . . . . .
O002 O 0.68594(8) 0.38624(13) 0.69791(5) 0.0415(3) Uani 1 1 d . . . . .
O003 O 0.81395(9) 0.01211(16) 0.91280(6) 0.0531(3) Uani 1 1 d . . . . .
O004 O 0.93845(9) 0.10937(16) 0.87322(6) 0.0572(3) Uani 1 1 d . . . . .
N005 N 0.81051(10) 0.09274(17) 0.62375(6) 0.0426(3) Uani 1 1 d . . . . .
O006 O 0.89247(14) 0.1690(2) 0.52593(9) 0.0914(6) Uani 1 1 d . . . . .
C007 C 0.85349(10) 0.40191(18) 0.78061(7) 0.0364(3) Uani 1 1 d . . . . .
C008 C 0.82353(10) 0.24096(18) 0.75712(7) 0.0350(3) Uani 1 1 d . . . . .
H008 H 0.875181 0.191886 0.738343 0.042 Uiso 1 1 calc R U . . .
C009 C 0.73520(10) 0.23947(17) 0.70237(7) 0.0349(3) Uani 1 1 d . . . . .
C00A C 0.75508(10) 0.20573(18) 0.63162(7) 0.0367(3) Uani 1 1 d . . . . .
C00B C 0.85618(12) 0.08637(18) 0.86744(8) 0.0407(4) Uani 1 1 d . . . . .
O0 O 0.7617(8) -0.0490(10) 0.5140(6) 0.072(2) Uani 0.5 1 d . U P A 2
C00D C 0.78848(11) 0.12705(18) 0.80677(7) 0.0377(3) Uani 1 1 d . . . . .
C00E C 0.66819(11) 0.4253(2) 0.63216(8) 0.0450(4) Uani 1 1 d . . . . .
C00F C 0.74825(11) -0.00663(19) 0.75885(8) 0.0415(4) Uani 1 1 d . . . . .
H00A H 0.788051 -0.038320 0.726377 0.050 Uiso 1 1 calc R U . . .
H00B H 0.724491 -0.095103 0.781003 0.050 Uiso 1 1 calc R U . . .
C00G C 0.70489(11) 0.3228(2) 0.58943(8) 0.0444(4) Uani 1 1 d . . . . .
C00H C 0.68496(11) 0.1759(2) 0.80698(7) 0.0416(4) Uani 1 1 d . . . . .
H00C H 0.651559 0.115375 0.836509 0.050 Uiso 1 1 calc R U . . .
H00D H 0.675239 0.286576 0.811941 0.050 Uiso 1 1 calc R U . . .
C00I C 0.83704(11) 0.4638(2) 0.84135(8) 0.0423(4) Uani 1 1 d . . . . .
H00I H 0.806542 0.404454 0.870136 0.051 Uiso 1 1 calc R U . . .
C00J C 0.67400(11) 0.11751(19) 0.73333(8) 0.0390(3) Uani 1 1 d . . . . .
C00K C 0.89917(11) 0.4941(2) 0.73847(8) 0.0441(4) Uani 1 1 d . . . . .
H00K H 0.910760 0.454629 0.697499 0.053 Uiso 1 1 calc R U . . .
C00L C 0.58123(11) 0.0855(2) 0.69319(8) 0.0442(4) Uani 1 1 d . . . . .
C00M C 0.92747(12) 0.6433(2) 0.75675(10) 0.0503(4) Uani 1 1 d . . . . .
H00M H 0.957570 0.703616 0.728036 0.060 Uiso 1 1 calc R U . . .
C00N C 0.91109(13) 0.7028(2) 0.81748(10) 0.0547(5) Uani 1 1 d . . . . .
H00N H 0.930602 0.802814 0.830047 0.066 Uiso 1 1 calc R U . . .
C00O C 0.92262(14) -0.1015(2) 0.57889(10) 0.0577(5) Uani 1 1 d . . . . .
H00E H 0.968615 -0.061417 0.613604 0.087 Uiso 1 1 calc R U . . .
H00F H 0.952650 -0.136536 0.542080 0.087 Uiso 1 1 calc R U . . .
H00G H 0.890499 -0.186818 0.596091 0.087 Uiso 1 1 calc R U . . .
C00P C 0.86562(13) 0.6133(2) 0.85956(9) 0.0524(4) Uani 1 1 d . . . . .
H00P H 0.854076 0.653573 0.900411 0.063 Uiso 1 1 calc R U . . .
C00Q C 0.57266(14) -0.0125(3) 0.63866(11) 0.0608(5) Uani 1 1 d . . . . .
H00Q H 0.624649 -0.066024 0.628447 0.073 Uiso 1 1 calc R U . . .
C00R C 0.68943(15) 0.3499(3) 0.52028(9) 0.0652(6) Uani 1 1 d . . . . .
H00R H 0.712491 0.282014 0.490674 0.078 Uiso 1 1 calc R U . . .
C00S C 0.87402(17) -0.0412(3) 0.97199(10) 0.0659(6) Uani 1 1 d . . . . .
H00H H 0.926273 -0.095957 0.958835 0.099 Uiso 1 1 calc R U . . .
H00J H 0.839623 -0.109326 0.997198 0.099 Uiso 1 1 calc R U . . .
H00L H 0.895952 0.046511 0.999150 0.099 Uiso 1 1 calc R U . . .
C00T C 0.61837(15) 0.5565(3) 0.60953(11) 0.0667(6) Uani 1 1 d . . . . .
H00T H 0.594817 0.624614 0.638811 0.080 Uiso 1 1 calc R U . . .
C00U C 0.48732(16) -0.0321(3) 0.59885(12) 0.0738(6) Uani 1 1 d . . . . .
H00U H 0.482888 -0.097325 0.561759 0.089 Uiso 1 1 calc R U . . .
C00V C 0.50264(14) 0.1592(3) 0.70781(13) 0.0785(7) Uani 1 1 d . . . . .
H00V H 0.506469 0.224212 0.744929 0.094 Uiso 1 1 calc R U . . .
C00W C 0.40999(15) 0.0430(3) 0.61346(13) 0.0784(7) Uani 1 1 d . . . . .
H00W H 0.352825 0.029709 0.586658 0.094 Uiso 1 1 calc R U . . .
C00X C 0.63944(19) 0.4790(4) 0.49734(12) 0.0885(9) Uani 1 1 d . . . . .
H00X H 0.628089 0.498525 0.451559 0.106 Uiso 1 1 calc R U . . .
C00Y C 0.60551(19) 0.5810(3) 0.54155(12) 0.0888(9) Uani 1 1 d . . . . .
H00Y H 0.573004 0.668780 0.524546 0.107 Uiso 1 1 calc R U . . .
C00Z C 0.41771(16) 0.1380(4) 0.66803(17) 0.0995(10) Uani 1 1 d . . . . .
H00Z H 0.365184 0.189284 0.678652 0.119 Uiso 1 1 calc R U . . .
O1 O 0.7723(8) 0.0046(10) 0.5045(5) 0.073(2) Uani 0.5 1 d . U P A 1


_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 N005 1.6457(13) . ?
S001 O006 1.4270(17) . ?
S001 O0 1.535(10) . ?
S001 C00O 1.739(2) . ?
S001 O1 1.339(11) . ?
O002 C009 1.4476(18) . ?
O002 C00E 1.357(2) . ?
O003 C00B 1.332(2) . ?
O003 C00S 1.449(2) . ?
O004 C00B 1.197(2) . ?
N005 C00A 1.285(2) . ?
C007 C008 1.508(2) . ?
C007 C00I 1.386(2) . ?
C007 C00K 1.395(2) . ?
C008 H008 0.9800 . ?
C008 C009 1.568(2) . ?
C008 C00D 1.537(2) . ?
C009 C00A 1.522(2) . ?
C009 C00J 1.560(2) . ?
C00A C00G 1.447(2) . ?
C00B C00D 1.498(2) . ?
C00D C00F 1.562(2) . ?
C00D C00H 1.557(2) . ?
C00E C00G 1.390(2) . ?
C00E C00T 1.383(3) . ?
C00F H00A 0.9700 . ?
C00F H00B 0.9700 . ?
C00F C00J 1.552(2) . ?
C00G C00R 1.400(2) . ?
C00H H00C 0.9700 . ?
C00H H00D 0.9700 . ?
C00H C00J 1.555(2) . ?
C00I H00I 0.9300 . ?
C00I C00P 1.386(2) . ?
C00J C00L 1.494(2) . ?
C00K H00K 0.9300 . ?
C00K C00M 1.383(3) . ?
C00L C00Q 1.377(3) . ?
C00L C00V 1.371(3) . ?
C00M H00M 0.9300 . ?
C00M C00N 1.378(3) . ?
C00N H00N 0.9300 . ?
C00N C00P 1.380(3) . ?
C00O H00E 0.9600 . ?
C00O H00F 0.9600 . ?
C00O H00G 0.9600 . ?
C00P H00P 0.9300 . ?
C00Q H00Q 0.9300 . ?
C00Q C00U 1.386(3) . ?
C00R H00R 0.9300 . ?
C00R C00X 1.371(3) . ?
C00S H00H 0.9600 . ?
C00S H00J 0.9600 . ?
C00S H00L 0.9600 . ?
C00T H00T 0.9300 . ?
C00T C00Y 1.373(3) . ?
C00U H00U 0.9300 . ?
C00U C00W 1.361(3) . ?
C00V H00V 0.9300 . ?
C00V C00Z 1.383(3) . ?
C00W H00W 0.9300 . ?
C00W C00Z 1.363(4) . ?
C00X H00X 0.9300 . ?
C00X C00Y 1.389(4) . ?
C00Y H00Y 0.9300 . ?
C00Z H00Z 0.9300 . ?

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
N005 S001 C00O 99.31(8) . . ?
O006 S001 N005 110.43(9) . . ?
O006 S001 O0 127.2(4) . . ?
O006 S001 C00O 108.30(11) . . ?
O0 S001 N005 105.9(5) . . ?
O0 S001 C00O 102.0(4) . . ?
O1 S001 N005 114.0(5) . . ?
O1 S001 O006 107.9(4) . . ?
O1 S001 C00O 116.6(4) . . ?
C00E O002 C009 107.53(12) . . ?
C00B O003 C00S 115.90(15) . . ?
C00A N005 S001 124.24(12) . . ?
C00I C007 C008 123.59(14) . . ?
C00I C007 C00K 118.29(15) . . ?
C00K C007 C008 118.12(14) . . ?
C007 C008 H008 108.4 . . ?
C007 C008 C009 113.51(12) . . ?
C007 C008 C00D 119.21(12) . . ?
C009 C008 H008 108.4 . . ?
C00D C008 H008 108.4 . . ?
C00D C008 C009 98.16(11) . . ?
O002 C009 C008 112.51(12) . . ?
O002 C009 C00A 105.34(12) . . ?
O002 C009 C00J 108.04(11) . . ?
C00A C009 C008 114.75(12) . . ?
C00A C009 C00J 116.06(12) . . ?
C00J C009 C008 100.19(11) . . ?
N005 C00A C009 117.61(13) . . ?
N005 C00A C00G 136.51(14) . . ?
C00G C00A C009 105.82(13) . . ?
O003 C00B C00D 111.21(14) . . ?
O004 C00B O003 123.97(15) . . ?
O004 C00B C00D 124.70(15) . . ?
C008 C00D C00F 101.29(12) . . ?
C008 C00D C00H 103.60(12) . . ?
C00B C00D C008 116.28(13) . . ?
C00B C00D C00F 118.52(13) . . ?
C00B C00D C00H 125.52(13) . . ?
C00H C00D C00F 85.71(12) . . ?
O002 C00E C00G 114.31(14) . . ?
O002 C00E C00T 122.92(16) . . ?
C00T C00E C00G 122.77(17) . . ?
C00D C00F H00A 114.8 . . ?
C00D C00F H00B 114.8 . . ?
H00A C00F H00B 111.9 . . ?
C00J C00F C00D 83.03(12) . . ?
C00J C00F H00A 114.8 . . ?
C00J C00F H00B 114.8 . . ?
C00E C00G C00A 106.38(14) . . ?
C00E C00G C00R 119.32(16) . . ?
C00R C00G C00A 134.29(17) . . ?
C00D C00H H00C 114.8 . . ?
C00D C00H H00D 114.8 . . ?
H00C C00H H00D 111.9 . . ?
C00J C00H C00D 83.08(11) . . ?
C00J C00H H00C 114.8 . . ?
C00J C00H H00D 114.8 . . ?
C007 C00I H00I 119.7 . . ?
C00P C00I C007 120.62(16) . . ?
C00P C00I H00I 119.7 . . ?
C00F C00J C009 100.96(12) . . ?
C00F C00J C00H 86.15(12) . . ?
C00H C00J C009 100.18(12) . . ?
C00L C00J C009 115.20(13) . . ?
C00L C00J C00F 125.54(14) . . ?
C00L C00J C00H 122.75(13) . . ?
C007 C00K H00K 119.5 . . ?
C00M C00K C007 120.96(16) . . ?
C00M C00K H00K 119.5 . . ?
C00Q C00L C00J 121.28(16) . . ?
C00V C00L C00J 120.58(17) . . ?
C00V C00L C00Q 118.06(18) . . ?
C00K C00M H00M 120.0 . . ?
C00N C00M C00K 120.04(16) . . ?
C00N C00M H00M 120.0 . . ?
C00M C00N H00N 120.2 . . ?
C00M C00N C00P 119.68(17) . . ?
C00P C00N H00N 120.2 . . ?
S001 C00O H00E 109.5 . . ?
S001 C00O H00F 109.5 . . ?
S001 C00O H00G 109.5 . . ?
H00E C00O H00F 109.5 . . ?
H00E C00O H00G 109.5 . . ?
H00F C00O H00G 109.5 . . ?
C00I C00P H00P 119.8 . . ?
C00N C00P C00I 120.42(17) . . ?
C00N C00P H00P 119.8 . . ?
C00L C00Q H00Q 119.7 . . ?
C00L C00Q C00U 120.7(2) . . ?
C00U C00Q H00Q 119.7 . . ?
C00G C00R H00R 120.8 . . ?
C00X C00R C00G 118.3(2) . . ?
C00X C00R H00R 120.8 . . ?
O003 C00S H00H 109.5 . . ?
O003 C00S H00J 109.5 . . ?
O003 C00S H00L 109.5 . . ?
H00H C00S H00J 109.5 . . ?
H00H C00S H00L 109.5 . . ?
H00J C00S H00L 109.5 . . ?
C00E C00T H00T 121.7 . . ?
C00Y C00T C00E 116.5(2) . . ?
C00Y C00T H00T 121.7 . . ?
C00Q C00U H00U 119.6 . . ?
C00W C00U C00Q 120.7(2) . . ?
C00W C00U H00U 119.6 . . ?
C00L C00V H00V 119.6 . . ?
C00L C00V C00Z 120.8(2) . . ?
C00Z C00V H00V 119.6 . . ?
C00U C00W H00W 120.6 . . ?
C00U C00W C00Z 118.9(2) . . ?
C00Z C00W H00W 120.6 . . ?
C00R C00X H00X 119.5 . . ?
C00R C00X C00Y 120.9(2) . . ?
C00Y C00X H00X 119.5 . . ?
C00T C00Y C00X 122.2(2) . . ?
C00T C00Y H00Y 118.9 . . ?
C00X C00Y H00Y 118.9 . . ?
C00V C00Z H00Z 119.6 . . ?
C00W C00Z C00V 120.9(2) . . ?
C00W C00Z H00Z 119.6 . . ?

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 N005 C00A C009 -177.49(11) . . . . ?
S001 N005 C00A C00G -0.6(3) . . . . ?
O002 C009 C00A N005 169.91(13) . . . . ?
O002 C009 C00A C00G -7.89(16) . . . . ?
O002 C009 C00J C00F -159.68(11) . . . . ?
O002 C009 C00J C00H -71.67(14) . . . . ?
O002 C009 C00J C00L 62.12(16) . . . . ?
O002 C00E C00G C00A -2.1(2) . . . . ?
O002 C00E C00G C00R 178.82(17) . . . . ?
O002 C00E C00T C00Y -179.8(2) . . . . ?
O003 C00B C00D C008 168.05(13) . . . . ?
O003 C00B C00D C00F -70.83(18) . . . . ?
O003 C00B C00D C00H 35.6(2) . . . . ?
O004 C00B C00D C008 -15.9(2) . . . . ?
O004 C00B C00D C00F 105.25(19) . . . . ?
O004 C00B C00D C00H -148.30(17) . . . . ?
N005 C00A C00G C00E -171.07(19) . . . . ?
N005 C00A C00G C00R 7.9(4) . . . . ?
O006 S001 N005 C00A 61.63(17) . . . . ?
C007 C008 C009 O002 -15.19(17) . . . . ?
C007 C008 C009 C00A 105.24(15) . . . . ?
C007 C008 C009 C00J -129.71(13) . . . . ?
C007 C008 C00D C00B -60.58(18) . . . . ?
C007 C008 C00D C00F 169.50(13) . . . . ?
C007 C008 C00D C00H 81.23(15) . . . . ?
C007 C00I C00P C00N -0.1(3) . . . . ?
C007 C00K C00M C00N 0.3(3) . . . . ?
C008 C007 C00I C00P -179.32(15) . . . . ?
C008 C007 C00K C00M 179.26(15) . . . . ?
C008 C009 C00A N005 45.61(19) . . . . ?
C008 C009 C00A C00G -132.20(14) . . . . ?
C008 C009 C00J C00F -41.80(13) . . . . ?
C008 C009 C00J C00H 46.21(13) . . . . ?
C008 C009 C00J C00L 180.00(13) . . . . ?
C008 C00D C00F C00J -68.62(12) . . . . ?
C008 C00D C00H C00J 66.27(13) . . . . ?
C009 O002 C00E C00G -3.18(19) . . . . ?
C009 O002 C00E C00T 177.24(17) . . . . ?
C009 C008 C00D C00B 176.59(13) . . . . ?
C009 C008 C00D C00F 46.68(13) . . . . ?
C009 C008 C00D C00H -41.59(13) . . . . ?
C009 C00A C00G C00E 6.11(18) . . . . ?
C009 C00A C00G C00R -175.0(2) . . . . ?
C009 C00J C00L C00Q 79.9(2) . . . . ?
C009 C00J C00L C00V -96.9(2) . . . . ?
C00A C009 C00J C00F 82.35(15) . . . . ?
C00A C009 C00J C00H 170.36(12) . . . . ?
C00A C009 C00J C00L -55.85(18) . . . . ?
C00A C00G C00R C00X -177.8(2) . . . . ?
C00B C00D C00F C00J 162.88(14) . . . . ?
C00B C00D C00H C00J -156.65(15) . . . . ?
O0 S001 N005 C00A -79.3(4) . . . . ?
C00D C008 C009 O002 111.69(13) . . . . ?
C00D C008 C009 C00A -127.88(13) . . . . ?
C00D C008 C009 C00J -2.83(13) . . . . ?
C00D C00F C00J C009 65.19(12) . . . . ?
C00D C00F C00J C00H -34.45(11) . . . . ?
C00D C00F C00J C00L -162.64(15) . . . . ?
C00D C00H C00J C009 -65.90(12) . . . . ?
C00D C00H C00J C00F 34.56(11) . . . . ?
C00D C00H C00J C00L 165.05(16) . . . . ?
C00E O002 C009 C008 132.45(13) . . . . ?
C00E O002 C009 C00A 6.75(15) . . . . ?
C00E O002 C009 C00J -117.89(13) . . . . ?
C00E C00G C00R C00X 1.0(3) . . . . ?
C00E C00T C00Y C00X 0.8(4) . . . . ?
C00F C00D C00H C00J -34.33(11) . . . . ?
C00F C00J C00L C00Q -46.6(2) . . . . ?
C00F C00J C00L C00V 136.7(2) . . . . ?
C00G C00E C00T C00Y 0.7(3) . . . . ?
C00G C00R C00X C00Y 0.4(4) . . . . ?
C00H C00D C00F C00J 34.40(11) . . . . ?
C00H C00J C00L C00Q -157.76(18) . . . . ?
C00H C00J C00L C00V 25.5(3) . . . . ?
C00I C007 C008 C009 103.64(17) . . . . ?
C00I C007 C008 C00D -11.2(2) . . . . ?
C00I C007 C00K C00M 0.1(2) . . . . ?
C00J C009 C00A N005 -70.64(18) . . . . ?
C00J C009 C00A C00G 111.56(15) . . . . ?
C00J C00L C00Q C00U -175.1(2) . . . . ?
C00J C00L C00V C00Z 175.5(2) . . . . ?
C00K C007 C008 C009 -75.50(17) . . . . ?
C00K C007 C008 C00D 169.62(14) . . . . ?
C00K C007 C00I C00P -0.2(2) . . . . ?
C00K C00M C00N C00P -0.6(3) . . . . ?
C00L C00Q C00U C00W -1.1(4) . . . . ?
C00L C00V C00Z C00W 0.2(5) . . . . ?
C00M C00N C00P C00I 0.5(3) . . . . ?
C00O S001 N005 C00A 175.25(15) . . . . ?
C00Q C00L C00V C00Z -1.3(4) . . . . ?
C00Q C00U C00W C00Z -0.1(4) . . . . ?
C00R C00X C00Y C00T -1.4(5) . . . . ?
C00S O003 C00B O004 0.3(3) . . . . ?
C00S O003 C00B C00D 176.44(15) . . . . ?
C00T C00E C00G C00A 177.51(18) . . . . ?
C00T C00E C00G C00R -1.6(3) . . . . ?
C00U C00W C00Z C00V 0.5(5) . . . . ?
C00V C00L C00Q C00U 1.7(3) . . . . ?
O1 S001 N005 C00A -60.0(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
