# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 2104587'
loop_
_audit_author_name
_audit_author_address
'dong li'
;Dalian University of Technology
China
;
_audit_update_record             
;
2021-08-21 deposited with the CCDC.	2021-12-20 downloaded from the CCDC.
;
_audit_creation_date             2021-08-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C78 H64 F6 N2 O6 S2)'
_chemical_formula_sum            'C39 H32 F3 N O3 S'
_chemical_formula_weight         651.71
_chemical_absolute_configuration syn
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   18.0746(14)
_cell_length_b                   8.8563(7)
_cell_length_c                   32.322(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.576(2)
_cell_angle_gamma                90
_cell_volume                     4983.9(7)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    9847
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.308
_cell_measurement_theta_min      2.253
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.930
_exptl_absorpt_coefficient_mu    0.153
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6981
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1413 before and 0.0678 after correction. The Ratio of minimum to maximum transmission is 0.9359. 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    1.303
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   0.7459
_exptl_transmission_factor_min   0.6981
_diffrn_reflns_av_R_equivalents  0.0678
_diffrn_reflns_av_unetI/netI     0.0929
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            67152
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_min         1.996
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.860
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.984
_reflns_number_gt                12183
_reflns_number_total             19434
_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 V8.40A (?, 2016)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details 
;
 Flack x determined using 4191 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.04(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    'riding mode'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1307
_refine_ls_number_reflns         19434
_refine_ls_number_restraints     397
_refine_ls_R_factor_all          0.1220
_refine_ls_R_factor_gt           0.0617
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0630P)²+1.5838P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1257
_refine_ls_wR_factor_ref         0.1487
_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
C035 \\sim C03U \\sim C1 \\sim C3 \\sim C03V \\sim C03R \\sim C0 \\sim C0AA
\\sim C03W \\sim C3A \\sim C1A \\sim C1AA: within 3.8A with sigma of 0.01 and
sigma for terminal atoms of 0.02
3. Others
 Sof(C0)=Sof(C0AA)=Sof(H0AA)=Sof(C03W)=Sof(H03W)=Sof(C3A)=Sof(H3A)=Sof(C1A)=
 Sof(H1A)=Sof(C1AA)=Sof(H1AA)=1-FVAR(1)
 Sof(C035)=Sof(C03U)=Sof(H03U)=Sof(C1)=Sof(H1)=Sof(C3)=Sof(H3)=Sof(C03V)=
 Sof(H03V)=Sof(C03R)=Sof(H03R)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C011(H011), C013(H013), C018(H018)
4.b Secondary CH2 refined with riding coordinates:
 C00Z(H00A,H00B), C01A(H01A,H01D), C02J(H02A,H02B)
4.c Aromatic/amide H refined with riding coordinates:
 C00R(H00R), C00W(H00W), C00Y(H00Y), C014(H014), C015(H015), C017(H017),
 C019(H019), C01B(H01B), C01C(H01C), C01F(H01F), C01H(H01H), C01L(H01L),
 C01N(H01N), C01O(H01O), C01Q(H01Q), C01R(H01R), C01S(H01S), C01T(H01T),
 C01U(H01U), C01W(H01W), C01X(H01X), C01Z(H01Z), C020(H020), C021(H021),
 C022(H022), C023(H023), C024(H024), C027(H027), C028(H028), C02A(H02C),
 C02D(H02D), C02E(H02E), C02F(H02F), C02G(H02G), C02I(H02I), C02K(H02K),
 C02L(H02L), C02O(H02O), C02P(H02P), C02Q(H02Q), C02T(H02T), C02U(H02U),
 C02W(H02W), C02Y(H02Y), C02Z(H02Z), C031(H031), C033(H033), C03U(H03U), C1(H1),
  C3(H3), C03V(H03V), C03R(H03R), C036(H036), C037(H037), C039(H039),
 C03A(H03D), C03B(H03Z), C03E(H03H), C03F(H03I), C03G(H03), C03H(H2AA),
 C03I(H3AA), C03J(H4AA), C03K(H03K), C03L(H5AA), C03M(H03M), C03N(H03N),
 C03O(H03O), C03P(H6AA), C0AA(H0AA), C03W(H03W), C3A(H3A), C1A(H1A), C1AA(H1AA)
4.d Fitted hexagon refined as free rotating group:
 C035(C03U,C1,C3,C03V,C03R), C0(C0AA,C03W,C3A,C1A,C1AA)
4.e Idealised Me refined as rotating group:
 C030(H03X,H03Y,H), C038(H03A,H03B,H03C), C03D(H03E,H03F,H03G), C03Q(H03J,H03L,
 H03P), C03S(H03Q,H03S,H03T), C03T(H7AA,HA,HB)
;
_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 0.31155(8) -0.41318(15) 0.34054(5) 0.0383(4) Uani 1 1 d . . . . .
S002 S 0.18808(9) 0.31985(17) 0.14062(5) 0.0452(4) Uani 1 1 d . . . . .
S003 S -0.09081(9) -0.02641(16) 0.29361(7) 0.0533(5) Uani 1 1 d . . . . .
O004 O 0.4221(2) -0.1960(4) 0.39809(12) 0.0409(9) Uani 1 1 d . . . . .
O005 O 0.3364(2) -0.4741(4) 0.38239(13) 0.0480(10) Uani 1 1 d . . . . .
O006 O -0.2123(2) -0.2507(4) 0.25475(13) 0.0476(10) Uani 1 1 d . . . . .
F007 F 0.4983(2) 0.4030(5) 0.10182(14) 0.0813(13) Uani 1 1 d . . . . .
F008 F 0.4617(2) 0.2819(5) 0.14955(12) 0.0821(13) Uani 1 1 d . . . . .
O009 O 0.2401(2) -0.4581(4) 0.31241(14) 0.0504(11) Uani 1 1 d . . . . .
O00A O -0.0188(2) 0.0234(5) 0.32013(17) 0.0687(14) Uani 1 1 d . . . . .
O00B O 0.1700(2) 0.2448(5) 0.04729(13) 0.0544(11) Uani 1 1 d . . . . .
F00C F 0.5381(2) 0.3890(7) 0.48354(13) 0.0952(16) Uani 1 1 d . . . . .
F00D F 0.4083(2) 0.4902(5) 0.12507(15) 0.0914(14) Uani 1 1 d . . . . .
O00E O 0.2255(2) 0.3121(5) 0.18490(13) 0.0593(12) Uani 1 1 d . . . . .
F00F F 0.6020(2) 0.4178(5) 0.43930(15) 0.0826(13) Uani 1 1 d . . . . .
N00G N 0.2181(2) 0.1697(5) 0.11829(14) 0.0359(11) Uani 1 1 d . . . . .
O00H O 0.1992(3) 0.4457(5) 0.11662(16) 0.0647(13) Uani 1 1 d . . . . .
F00I F 0.6018(2) 0.2053(5) 0.46586(14) 0.0877(15) Uani 1 1 d . . . . .
O00J O -0.1140(3) 0.0115(5) 0.24954(17) 0.0676(14) Uani 1 1 d . . . . .
N00K N 0.3061(2) -0.2258(5) 0.34620(13) 0.0315(10) Uani 1 1 d . . . . .
C00L C 0.2494(3) -0.1242(6) 0.32052(16) 0.0281(12) Uani 1 1 d . . . . .
F00M F -0.3114(2) -0.8126(7) 0.13993(14) 0.1065(19) Uani 1 1 d . . . . .
C00N C 0.2633(3) 0.0068(6) 0.42415(17) 0.0360(13) Uani 1 1 d . . . . .
F00O F -0.3627(2) -0.7759(7) 0.18921(15) 0.1067(19) Uani 1 1 d . . . . .
C00P C 0.2579(3) -0.0710(6) 0.10792(16) 0.0303(12) Uani 1 1 d . . . . .
C00Q C 0.4346(3) 0.0647(6) 0.32034(18) 0.0338(13) Uani 1 1 d . . . . .
C00R C 0.1820(3) -0.1566(6) 0.29058(16) 0.0330(13) Uani 1 1 d . . . . .
H00R H 0.166570 -0.257820 0.283136 0.040 Uiso 1 1 calc R . . . .
C00S C -0.0669(3) -0.4896(6) 0.23068(16) 0.0328(13) Uani 1 1 d . . . . .
C00T C 0.2472(3) 0.0313(6) 0.13860(16) 0.0307(12) Uani 1 1 d . . . . .
N00U N -0.0884(2) -0.2156(5) 0.29713(15) 0.0381(11) Uani 1 1 d . . . . .
C00V C 0.3835(3) -0.4411(6) 0.31409(17) 0.0347(13) Uani 1 1 d . . . . .
C00W C 0.3643(3) 0.1375(7) 0.08171(18) 0.0381(14) Uani 1 1 d . . . . .
H00W H 0.391111 0.084581 0.106811 0.046 Uiso 1 1 calc R . . . .
C00X C -0.0588(3) -0.4560(6) 0.32164(16) 0.0309(12) Uani 1 1 d . . . . .
C00Y C 0.1372(3) -0.0355(6) 0.27160(17) 0.0373(13) Uani 1 1 d . . . . .
H00Y H 0.090030 -0.053832 0.250597 0.045 Uiso 1 1 calc R . . . .
C00Z C 0.3280(3) 0.0818(7) 0.41110(17) 0.0439(15) Uani 1 1 d . . . . .
H00A H 0.375393 0.069788 0.434847 0.053 Uiso 1 1 calc R . . . .
H00B H 0.316857 0.191205 0.407778 0.053 Uiso 1 1 calc R . . . .
C010 C 0.3653(3) -0.1414(6) 0.37454(17) 0.0335(13) Uani 1 1 d . . . . .
C011 C 0.3083(3) 0.0492(6) 0.04816(17) 0.0366(13) Uani 1 1 d . . . . .
H011 H 0.288601 0.119512 0.023456 0.044 Uiso 1 1 calc R . . . .
C012 C -0.0305(3) -0.3096(6) 0.32376(18) 0.0340(13) Uani 1 1 d . . . . .
C013 C -0.1286(3) -0.5562(6) 0.24917(16) 0.0312(12) Uani 1 1 d . . . . .
H013 H -0.111475 -0.660616 0.259070 0.037 Uiso 1 1 calc R . . . .
C014 C -0.2047(3) -0.5719(7) 0.21627(18) 0.0430(15) Uani 1 1 d . . . . .
H014 H -0.231700 -0.482419 0.205104 0.052 Uiso 1 1 calc R . . . .
C015 C -0.2355(3) -0.7005(8) 0.20226(17) 0.0422(14) Uani 1 1 d . . . . .
H015 H -0.207564 -0.790251 0.212250 0.051 Uiso 1 1 calc R . . . .
C016 C 0.2720(3) 0.0211(6) 0.33246(16) 0.0286(12) Uani 1 1 d . . . . .
C017 C 0.3631(3) -0.4637(6) 0.27037(19) 0.0445(15) Uani 1 1 d . . . . .
H017 H 0.311022 -0.455179 0.254029 0.053 Uiso 1 1 calc R . . . .
C018 C 0.4086(3) 0.1216(6) 0.35866(17) 0.0341(13) Uani 1 1 d . . . . .
H018 H 0.385028 0.222909 0.350108 0.041 Uiso 1 1 calc R . . . .
C019 C 0.4088(3) 0.1352(7) 0.28079(19) 0.0427(15) Uani 1 1 d . . . . .
H019 H 0.372711 0.215212 0.277592 0.051 Uiso 1 1 calc R . . . .
C01A C -0.2000(3) -0.5355(6) 0.30714(18) 0.0399(14) Uani 1 1 d . . . . .
H01A H -0.246970 -0.543433 0.282966 0.048 Uiso 1 1 calc R . . . .
H01D H -0.184390 -0.639387 0.317012 0.048 Uiso 1 1 calc R . . . .
C01B C 0.4884(3) 0.2800(6) 0.41670(18) 0.0391(14) Uani 1 1 d . . . . .
H01B H 0.450328 0.355729 0.407297 0.047 Uiso 1 1 calc R . . . .
C01C C 0.1596(3) 0.1109(7) 0.28256(18) 0.0417(15) Uani 1 1 d . . . . .
H01C H 0.128145 0.192017 0.268731 0.050 Uiso 1 1 calc R . . . .
C01D C 0.2032(3) 0.1536(7) 0.07334(18) 0.0389(14) Uani 1 1 d . . . . .
C01E C 0.0906(3) 0.2868(7) 0.13241(18) 0.0417(14) Uani 1 1 d . . . . .
C01F C 0.4200(4) -0.4989(7) 0.2508(2) 0.0499(16) Uani 1 1 d . . . . .
H01F H 0.406274 -0.516976 0.220757 0.060 Uiso 1 1 calc R . . . .
C01G C 0.3471(3) -0.0788(7) 0.03133(18) 0.0421(15) Uani 1 1 d . . . . .
C01H C 0.4592(3) -0.4486(6) 0.33773(18) 0.0362(13) Uani 1 1 d . . . . .
H01H H 0.472977 -0.430378 0.367799 0.043 Uiso 1 1 calc R . . . .
C01I C 0.0517(3) -0.3674(8) 0.20033(19) 0.0460(16) Uani 1 1 d . . . . .
C01J C 0.5550(3) 0.3197(7) 0.4520(2) 0.0481(16) Uani 1 1 d . . . . .
C01K C 0.1003(3) -0.1073(7) 0.03738(17) 0.0426(15) Uani 1 1 d . . . . .
C01L C 0.2829(3) -0.2148(6) 0.11979(18) 0.0379(14) Uani 1 1 d . . . . .
H01L H 0.287898 -0.286392 0.098799 0.045 Uiso 1 1 calc R . . . .
C01M C 0.2369(3) 0.0020(6) 0.06419(16) 0.0359(13) Uani 1 1 d . . . . .
C01N C 0.2268(3) 0.1411(6) 0.31328(19) 0.0406(14) Uani 1 1 d . . . . .
H01N H 0.241930 0.242093 0.321158 0.049 Uiso 1 1 calc R . . . .
C01O C -0.0132(4) -0.5689(7) 0.34425(18) 0.0476(16) Uani 1 1 d . . . . .
H01O H -0.031853 -0.669413 0.343408 0.057 Uiso 1 1 calc R . . . .
C01P C -0.0474(3) -0.1463(7) 0.05001(19) 0.0444(15) Uani 1 1 d . . . . .
C01Q C -0.0801(3) -0.3638(7) 0.20447(19) 0.0462(15) Uani 1 1 d . . . . .
H01Q H -0.129533 -0.318598 0.196621 0.055 Uiso 1 1 calc R . . . .
C01R C 0.2763(3) -0.1187(7) 0.45100(17) 0.0442(15) Uani 1 1 d . . . . .
H01R H 0.325766 -0.164004 0.458647 0.053 Uiso 1 1 calc R . . . .
C01S C 0.3005(3) -0.2538(7) 0.1622(2) 0.0453(15) Uani 1 1 d . . . . .
H01S H 0.319228 -0.352428 0.170769 0.054 Uiso 1 1 calc R . . . .
C01T C 0.0053(3) -0.5525(7) 0.24138(18) 0.0430(15) Uani 1 1 d . . . . .
H01T H 0.015375 -0.638526 0.259598 0.052 Uiso 1 1 calc R . . . .
C01U C 0.5148(3) -0.4830(7) 0.3170(2) 0.0452(15) Uani 1 1 d . . . . .
H01U H 0.567097 -0.488865 0.333128 0.054 Uiso 1 1 calc R . . . .
C01V C -0.2204(3) -0.4515(6) 0.34366(19) 0.0421(15) Uani 1 1 d . . . . .
C01W C 0.4340(4) 0.0923(8) 0.2462(2) 0.0497(16) Uani 1 1 d . . . . .
H01W H 0.415629 0.144490 0.219787 0.060 Uiso 1 1 calc R . . . .
C01X C 0.4019(3) -0.1694(7) 0.0573(2) 0.0473(15) Uani 1 1 d . . . . .
H01X H 0.414587 -0.155478 0.087500 0.057 Uiso 1 1 calc R . . . .
C01Y C 0.4960(4) -0.5088(7) 0.2735(2) 0.0486(16) Uani 1 1 d . . . . .
C01Z C 0.4873(3) -0.0505(7) 0.32330(19) 0.0450(15) Uani 1 1 d . . . . .
H01Z H 0.506974 -0.100716 0.349962 0.054 Uiso 1 1 calc R . . . .
C020 C -0.2773(3) -0.3439(7) 0.3349(2) 0.0461(15) Uani 1 1 d . . . . .
H020 H -0.300895 -0.316985 0.305934 0.055 Uiso 1 1 calc R . . . .
C021 C 0.2636(3) -0.0074(7) 0.18160(17) 0.0390(14) Uani 1 1 d . . . . .
H021 H 0.256113 0.061831 0.202547 0.047 Uiso 1 1 calc R . . . .
C022 C 0.2916(3) -0.1524(7) 0.1927(2) 0.0455(15) Uani 1 1 d . . . . .
H022 H 0.304837 -0.181968 0.222077 0.055 Uiso 1 1 calc R . . . .
C023 C 0.4761(3) 0.1490(7) 0.39675(18) 0.0395(14) Uani 1 1 d . . . . .
H023 H 0.511305 0.068908 0.406823 0.047 Uiso 1 1 calc R . . . .
C024 C 0.1898(3) 0.0610(7) 0.4107(2) 0.0490(16) Uani 1 1 d . . . . .
H024 H 0.178363 0.141454 0.390529 0.059 Uiso 1 1 calc R . . . .
C025 C -0.1364(3) -0.4664(6) 0.29004(17) 0.0346(13) Uani 1 1 d . . . . .
C026 C 0.3446(3) 0.0238(6) 0.36929(16) 0.0332(13) Uani 1 1 d . . . . .
C027 C 0.2198(3) -0.1780(8) 0.46654(19) 0.0485(16) Uani 1 1 d . . . . .
H027 H 0.231093 -0.261546 0.485653 0.058 Uiso 1 1 calc R . . . .
C028 C 0.0634(3) -0.4930(8) 0.2262(2) 0.0504(16) Uani 1 1 d . . . . .
H028 H 0.112457 -0.539841 0.233675 0.061 Uiso 1 1 calc R . . . .
C029 C 0.4361(4) 0.3628(8) 0.1139(2) 0.0581(18) Uani 1 1 d . . . . .
C02A C -0.3009(3) -0.2743(7) 0.3674(2) 0.0444(15) Uani 1 1 d . . . . .
H02C H -0.339730 -0.199049 0.360357 0.053 Uiso 1 1 calc R . . . .
F02B F -0.3401(3) -0.5913(7) 0.1535(2) 0.143(3) Uani 1 1 d . . . . .
C02C C -0.1539(3) -0.3012(6) 0.27726(18) 0.0366(13) Uani 1 1 d . . . . .
C02D C 0.3302(4) -0.1036(8) -0.0127(2) 0.0561(18) Uani 1 1 d . . . . .
H02D H 0.293265 -0.041738 -0.031623 0.067 Uiso 1 1 calc R . . . .
C02E C 0.3799(3) 0.2815(8) 0.07980(18) 0.0457(15) Uani 1 1 d . . . . .
H02E H 0.353367 0.336391 0.054993 0.055 Uiso 1 1 calc R . . . .
C02F C 0.0432(3) -0.2744(7) 0.3461(2) 0.0491(16) Uani 1 1 d . . . . .
H02F H 0.062677 -0.174700 0.346291 0.059 Uiso 1 1 calc R . . . .
C02G C 0.5118(4) -0.0939(7) 0.2881(2) 0.0485(16) Uani 1 1 d . . . . .
H02G H 0.547967 -0.173791 0.291155 0.058 Uiso 1 1 calc R . . . .
C02H C 0.1459(3) -0.1193(8) 0.4551(2) 0.0489(16) Uani 1 1 d . . . . .
C02I C -0.0210(4) -0.3030(8) 0.18951(19) 0.0498(16) Uani 1 1 d . . . . .
H02I H -0.030592 -0.216082 0.171624 0.060 Uiso 1 1 calc R . . . .
C02J C 0.1785(3) -0.0857(7) 0.02923(17) 0.0464(16) Uani 1 1 d . . . . .
H02A H 0.171493 -0.032020 0.001585 0.056 Uiso 1 1 calc R . . . .
H02B H 0.200246 -0.186431 0.026174 0.056 Uiso 1 1 calc R . . . .
C02K C 0.0604(4) -0.5333(8) 0.3683(2) 0.0543(17) Uani 1 1 d . . . . .
H02K H 0.091612 -0.609736 0.384925 0.065 Uiso 1 1 calc R . . . .
C02L C -0.2375(4) 0.0496(6) 0.2927(3) 0.063(2) Uani 1 1 d . . . . .
H02L H -0.251019 0.034779 0.262511 0.075 Uiso 1 1 calc R . . . .
C02M C -0.2971(4) -0.2392(7) 0.4447(2) 0.0503(16) Uani 1 1 d . . . . .
C02N C 0.4855(3) -0.0251(8) 0.2489(2) 0.0494(16) Uani 1 1 d . . . . .
C02O C 0.3665(4) -0.2170(9) -0.0292(2) 0.065(2) Uani 1 1 d . . . . .
H02O H 0.352206 -0.235040 -0.059288 0.078 Uiso 1 1 calc R . . . .
C02P C -0.0307(3) -0.0288(9) 0.0269(2) 0.0641(19) Uani 1 1 d . . . . .
H02P H -0.070142 0.041463 0.014480 0.077 Uiso 1 1 calc R . . . .
C02Q C -0.3489(5) -0.1068(9) 0.5092(3) 0.070(2) Uani 1 1 d . . . . .
H02Q H -0.366848 -0.061283 0.531315 0.083 Uiso 1 1 calc R . . . .
C02R C 0.4222(4) -0.3029(9) -0.0033(3) 0.066(2) Uani 1 1 d . . . . .
C02S C -0.3121(4) -0.7141(11) 0.1714(2) 0.067(2) Uani 1 1 d . . . . .
C02T C 0.0886(4) -0.3915(8) 0.3685(2) 0.0573(18) Uani 1 1 d . . . . .
H02T H 0.140180 -0.371267 0.384155 0.069 Uiso 1 1 calc R . . . .
C02U C 0.0657(4) 0.2005(8) 0.1614(2) 0.0561(17) Uani 1 1 d . . . . .
H02U H 0.101608 0.158568 0.185745 0.067 Uiso 1 1 calc R . . . .
C02V C -0.1626(4) 0.0251(6) 0.3172(3) 0.0531(17) Uani 1 1 d . . . . .
C02W C 0.0398(4) 0.3446(9) 0.0963(2) 0.063(2) Uani 1 1 d . . . . .
H02W H 0.057876 0.400937 0.075974 0.075 Uiso 1 1 calc R . . . .
C02X C -0.1258(4) -0.1686(9) 0.0562(2) 0.0554(18) Uani 1 1 d . . . . .
C02Y C -0.3739(4) -0.2202(7) 0.4408(2) 0.0596(19) Uani 1 1 d . . . . .
H02Y H -0.410077 -0.253476 0.415311 0.072 Uiso 1 1 calc R . . . .
C02Z C 0.0408(4) -0.0078(9) 0.0208(2) 0.064(2) Uani 1 1 d . . . . .
H02Z H 0.049633 0.077099 0.004822 0.077 Uiso 1 1 calc R . . . .
C030 C 0.1146(4) -0.3032(8) 0.1830(2) 0.0610(19) Uani 1 1 d . . . . .
H03X H 0.164524 -0.321520 0.203633 0.092 Uiso 1 1 calc GR . . . .
H03Y H 0.106840 -0.194279 0.178526 0.092 Uiso 1 1 calc GR . . . .
H H 0.113487 -0.352043 0.155649 0.092 Uiso 1 1 calc GR . . . .
C031 C 0.0125(4) -0.2436(8) 0.0675(2) 0.0563(17) Uani 1 1 d . . . . .
H031 H 0.003936 -0.326204 0.084353 0.068 Uiso 1 1 calc R . . . .
C032 C -0.2696(4) -0.3111(7) 0.4096(2) 0.0506(16) Uani 1 1 d . . . . .
C033 C -0.1404(4) -0.2743(11) 0.0833(2) 0.079(2) Uani 1 1 d . . . . .
H033 H -0.099453 -0.336895 0.098565 0.095 Uiso 1 1 calc R . . . .
C034 C -0.0648(4) 0.2403(11) 0.1191(3) 0.080(3) Uani 1 1 d . . . . .
C035 C 0.0845(3) -0.1739(12) 0.4707(2) 0.079(2) Uani 0.688(5) 1 d . U P A 1
C03U C 0.0100(4) -0.1867(12) 0.44440(16) 0.089(3) Uani 0.688(5) 1 d G U P A 1
H03U H -0.000258 -0.167541 0.414480 0.106 Uiso 0.688(5) 1 calc R . P A 1
C1 C -0.0495(3) -0.2277(12) 0.4619(2) 0.100(3) Uani 0.688(5) 1 d G U P A 1
H1 H -0.100342 -0.236411 0.443933 0.120 Uiso 0.688(5) 1 calc R . P A 1
C3 C -0.0344(3) -0.2558(13) 0.5057(2) 0.100(3) Uani 0.688(5) 1 d G U P A 1
H3 H -0.075073 -0.283714 0.517640 0.120 Uiso 0.688(5) 1 calc R . P A 1
C03V C 0.0400(4) -0.2429(12) 0.53197(16) 0.096(3) Uani 0.688(5) 1 d G U P A 1
H03V H 0.050280 -0.262146 0.561896 0.115 Uiso 0.688(5) 1 calc R . P A 1
C03R C 0.0995(3) -0.2020(12) 0.51448(19) 0.087(3) Uani 0.688(5) 1 d G U P A 1
H03R H 0.150366 -0.193276 0.532443 0.104 Uiso 0.688(5) 1 calc R . P A 1
C036 C 0.0846(3) -0.2243(7) 0.0611(2) 0.0513(17) Uani 1 1 d . . . . .
H036 H 0.124103 -0.294265 0.073594 0.062 Uiso 1 1 calc R . . . .
C037 C -0.0123(5) 0.1754(10) 0.1547(3) 0.074(2) Uani 1 1 d . . . . .
H037 H -0.030169 0.114412 0.174215 0.089 Uiso 1 1 calc R . . . .
C038 C 0.5118(4) -0.0748(9) 0.2106(2) 0.069(2) Uani 1 1 d . . . . .
H03A H 0.469985 -0.128859 0.190409 0.103 Uiso 1 1 calc GR . . . .
H03B H 0.556268 -0.141766 0.220061 0.103 Uiso 1 1 calc GR . . . .
H03C H 0.526125 0.013933 0.196357 0.103 Uiso 1 1 calc GR . . . .
C039 C -0.2459(5) -0.1929(9) 0.4820(2) 0.072(2) Uani 1 1 d . . . . .
H039 H -0.192452 -0.207620 0.485746 0.086 Uiso 1 1 calc R . . . .
C03A C 0.1327(4) 0.0002(7) 0.4260(2) 0.0559(18) Uani 1 1 d . . . . .
H03D H 0.082380 0.040815 0.416395 0.067 Uiso 1 1 calc R . . . .
C03B C -0.4002(5) -0.1539(9) 0.4728(3) 0.076(2) Uani 1 1 d . . . . .
H03Z H -0.453721 -0.141391 0.469314 0.092 Uiso 1 1 calc R . . . .
C03C C -0.2740(6) 0.1200(8) 0.3559(4) 0.096(3) Uani 1 1 d . . . . .
C03D C 0.5568(4) -0.5507(9) 0.2512(2) 0.074(2) Uani 1 1 d . . . . .
H03E H 0.534435 -0.617536 0.226879 0.110 Uiso 1 1 calc GR . . . .
H03F H 0.599188 -0.602781 0.271508 0.110 Uiso 1 1 calc GR . . . .
H03G H 0.576215 -0.458987 0.240746 0.110 Uiso 1 1 calc GR . . . .
C03E C 0.4394(4) -0.2817(8) 0.0403(2) 0.063(2) Uani 1 1 d . . . . .
H03H H 0.476837 -0.343450 0.058944 0.075 Uiso 1 1 calc R . . . .
C03F C -0.0378(4) 0.3197(12) 0.0899(3) 0.091(3) Uani 1 1 d . . . . .
H03I H -0.073032 0.358418 0.064864 0.109 Uiso 1 1 calc R . . . .
C03G C -0.2917(4) 0.0956(7) 0.3128(4) 0.085(3) Uani 1 1 d . . . . .
H03 H -0.343062 0.110795 0.296111 0.102 Uiso 1 1 calc R . . . .
C03H C -0.2718(6) -0.1240(10) 0.5146(2) 0.078(2) Uani 1 1 d . . . . .
H2AA H -0.236115 -0.089690 0.540148 0.094 Uiso 1 1 calc R . . . .
C03I C -0.2139(5) -0.4194(9) 0.4178(2) 0.074(2) Uani 1 1 d . . . . .
H3AA H -0.191223 -0.448287 0.446765 0.089 Uiso 1 1 calc R . . . .
C03J C -0.1888(5) -0.4893(8) 0.3853(2) 0.066(2) Uani 1 1 d . . . . .
H4AA H -0.149571 -0.563699 0.392401 0.080 Uiso 1 1 calc R . . . .
C03K C -0.1875(4) -0.0814(10) 0.0332(3) 0.074(2) Uani 1 1 d . . . . .
H03K H -0.179088 -0.009187 0.013240 0.089 Uiso 1 1 calc R . . . .
C03L C -0.1441(4) 0.0443(8) 0.3606(3) 0.072(2) Uani 1 1 d . . . . .
H5AA H -0.093225 0.024728 0.377336 0.086 Uiso 1 1 calc R . . . .
C03M C -0.2138(5) -0.2949(14) 0.0896(3) 0.099(3) Uani 1 1 d . . . . .
H03M H -0.222014 -0.369414 0.108971 0.119 Uiso 1 1 calc R . . . .
C03N C -0.2612(5) -0.0969(12) 0.0388(3) 0.088(3) Uani 1 1 d . . . . .
H03N H -0.302260 -0.034692 0.023458 0.106 Uiso 1 1 calc R . . . .
C03O C -0.2725(5) -0.2069(15) 0.0675(3) 0.104(4) Uani 1 1 d . . . . .
H03O H -0.322186 -0.220035 0.071687 0.125 Uiso 1 1 calc R . . . .
C03P C -0.1992(6) 0.0922(9) 0.3804(3) 0.093(3) Uani 1 1 d . . . . .
H6AA H -0.185962 0.106046 0.410687 0.111 Uiso 1 1 calc R . . . .
C03Q C 0.4640(5) -0.4232(11) -0.0215(3) 0.099(3) Uani 1 1 d . . . . .
H03J H 0.429473 -0.464970 -0.047741 0.148 Uiso 1 1 calc GR . . . .
H03L H 0.480674 -0.503987 -0.000348 0.148 Uiso 1 1 calc GR . . . .
H03P H 0.508989 -0.378554 -0.028308 0.148 Uiso 1 1 calc GR . . . .
C03S C -0.1500(4) 0.2150(14) 0.1130(3) 0.135(5) Uani 1 1 d . . . . .
H03Q H -0.157974 0.117954 0.125663 0.203 Uiso 1 1 calc GR . . . .
H03S H -0.176315 0.214354 0.082214 0.203 Uiso 1 1 calc GR . . . .
H03T H -0.170801 0.296478 0.127045 0.203 Uiso 1 1 calc GR . . . .
C03T C -0.3317(6) 0.1733(11) 0.3799(4) 0.140(5) Uani 1 1 d . . . . .
H7AA H -0.321587 0.279187 0.388290 0.210 Uiso 1 1 calc GR . . . .
HA H -0.326548 0.111189 0.405584 0.210 Uiso 1 1 calc GR . . . .
HB H -0.383969 0.163583 0.361064 0.210 Uiso 1 1 calc GR . . . .
C0 C 0.0871(8) -0.176(2) 0.4823(5) 0.086(3) Uani 0.312(5) 1 d . U P A 2
C0AA C 0.0470(9) -0.0746(19) 0.5009(5) 0.090(3) Uani 0.312(5) 1 d G U P A 2
H0AA H 0.053579 0.030840 0.497888 0.108 Uiso 0.312(5) 1 calc R . P A 2
C03W C -0.0028(8) -0.127(2) 0.5238(5) 0.090(3) Uani 0.312(5) 1 d G U P A 2
H03W H -0.030216 -0.057565 0.536462 0.108 Uiso 0.312(5) 1 calc R . P A 2
C3A C -0.0125(8) -0.282(2) 0.5281(5) 0.093(3) Uani 0.312(5) 1 d G U P A 2
H3A H -0.046502 -0.317397 0.543792 0.112 Uiso 0.312(5) 1 calc R . P A 2
C1A C 0.0276(9) -0.3833(19) 0.5096(5) 0.093(3) Uani 0.312(5) 1 d G U P A 2
H1A H 0.021006 -0.488828 0.512548 0.111 Uiso 0.312(5) 1 calc R . P A 2
C1AA C 0.0774(8) -0.331(2) 0.4867(5) 0.091(3) Uani 0.312(5) 1 d G U P A 2
H1AA H 0.104802 -0.400426 0.473973 0.110 Uiso 0.312(5) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S001 O005 1.413(4) . ?
S001 O009 1.422(4) . ?
S001 N00K 1.675(4) . ?
S001 C00V 1.756(6) . ?
S002 O00E 1.411(4) . ?
S002 N00G 1.671(5) . ?
S002 O00H 1.403(4) . ?
S002 C01E 1.735(6) . ?
S003 O00A 1.423(5) . ?
S003 O00J 1.413(5) . ?
S003 N00U 1.679(4) . ?
S003 C02V 1.734(6) . ?
O004 C010 1.203(6) . ?
O006 C02C 1.196(6) . ?
F007 C029 1.333(7) . ?
F008 C029 1.330(8) . ?
O00B C01D 1.204(6) . ?
F00C C01J 1.296(7) . ?
F00D C029 1.324(8) . ?
F00F C01J 1.353(7) . ?
N00G C00T 1.423(7) . ?
N00G C01D 1.412(7) . ?
F00I C01J 1.319(7) . ?
N00K C00L 1.446(6) . ?
N00K C010 1.420(7) . ?
C00L C00R 1.368(7) . ?
C00L C016 1.374(7) . ?
F00M C02S 1.343(8) . ?
C00N C00Z 1.501(8) . ?
C00N C01R 1.391(8) . ?
C00N C024 1.368(7) . ?
F00O C02S 1.323(8) . ?
C00P C00T 1.394(7) . ?
C00P C01L 1.371(8) . ?
C00P C01M 1.507(7) . ?
C00Q C018 1.523(7) . ?
C00Q C019 1.386(8) . ?
C00Q C01Z 1.382(8) . ?
C00R C00Y 1.384(7) . ?
C00S C013 1.519(7) . ?
C00S C01Q 1.381(8) . ?
C00S C01T 1.375(7) . ?
C00T C021 1.384(7) . ?
N00U C012 1.431(7) . ?
N00U C02C 1.407(7) . ?
C00V C017 1.376(8) . ?
C00V C01H 1.377(7) . ?
C00W C011 1.490(8) . ?
C00W C02E 1.310(8) . ?
C00X C012 1.389(7) . ?
C00X C01O 1.374(8) . ?
C00X C025 1.500(7) . ?
C00Y C01C 1.376(8) . ?
C00Z C026 1.548(7) . ?
C010 C026 1.509(8) . ?
C011 C01G 1.510(8) . ?
C011 C01M 1.572(7) . ?
C012 C02F 1.369(8) . ?
C013 C014 1.501(7) . ?
C013 C025 1.581(7) . ?
C014 C015 1.295(8) . ?
C015 C02S 1.477(8) . ?
C016 C01N 1.381(7) . ?
C016 C026 1.516(7) . ?
C017 C01F 1.380(8) . ?
C018 C023 1.503(7) . ?
C018 C026 1.556(7) . ?
C019 C01W 1.368(8) . ?
C01A C01V 1.522(7) . ?
C01A C025 1.530(7) . ?
C01B C01J 1.462(8) . ?
C01B C023 1.316(8) . ?
C01C C01N 1.374(8) . ?
C01D C01M 1.535(8) . ?
C01E C02U 1.376(8) . ?
C01E C02W 1.376(8) . ?
C01F C01Y 1.374(8) . ?
C01G C01X 1.371(8) . ?
C01G C02D 1.389(8) . ?
C01H C01U 1.385(8) . ?
C01I C028 1.373(9) . ?
C01I C02I 1.388(8) . ?
C01I C030 1.507(8) . ?
C01K C02J 1.518(8) . ?
C01K C02Z 1.382(9) . ?
C01K C036 1.364(8) . ?
C01L C01S 1.367(8) . ?
C01M C02J 1.534(7) . ?
C01O C02K 1.384(9) . ?
C01P C02P 1.362(9) . ?
C01P C02X 1.496(8) . ?
C01P C031 1.380(9) . ?
C01Q C02I 1.394(8) . ?
C01R C027 1.359(8) . ?
C01S C022 1.375(8) . ?
C01T C028 1.378(8) . ?
C01U C01Y 1.374(8) . ?
C01V C020 1.374(8) . ?
C01V C03J 1.356(9) . ?
C01W C02N 1.384(9) . ?
C01X C03E 1.396(9) . ?
C01Y C03D 1.513(9) . ?
C01Z C02G 1.382(8) . ?
C020 C02A 1.381(8) . ?
C021 C022 1.392(8) . ?
C024 C03A 1.369(8) . ?
C025 C02C 1.530(8) . ?
C027 C02H 1.388(8) . ?
C029 C02E 1.472(9) . ?
C02A C032 1.367(8) . ?
F02B C02S 1.272(10) . ?
C02D C02O 1.384(9) . ?
C02F C02T 1.398(9) . ?
C02G C02N 1.371(8) . ?
C02H C035 1.422(7) . ?
C02H C03A 1.393(9) . ?
C02H C0 1.632(12) . ?
C02K C02T 1.356(10) . ?
C02L C02V 1.388(9) . ?
C02L C03G 1.375(10) . ?
C02M C02Y 1.370(9) . ?
C02M C032 1.496(8) . ?
C02M C039 1.371(9) . ?
C02N C038 1.505(9) . ?
C02O C02R 1.357(10) . ?
C02P C02Z 1.371(9) . ?
C02Q C03B 1.353(10) . ?
C02Q C03H 1.367(10) . ?
C02R C03E 1.371(10) . ?
C02R C03Q 1.514(10) . ?
C02U C037 1.386(9) . ?
C02V C03L 1.362(10) . ?
C02W C03F 1.379(10) . ?
C02X C033 1.354(10) . ?
C02X C03K 1.395(10) . ?
C02Y C03B 1.381(9) . ?
C031 C036 1.383(8) . ?
C032 C03I 1.364(9) . ?
C033 C03M 1.407(10) . ?
C034 C037 1.404(11) . ?
C034 C03F 1.368(12) . ?
C034 C03S 1.515(10) . ?
C035 C03U 1.3900 . ?
C035 C03R 1.3900 . ?
C03U C1 1.3900 . ?
C1 C3 1.3900 . ?
C3 C03V 1.3900 . ?
C03V C03R 1.3900 . ?
C039 C03H 1.404(10) . ?
C03C C03G 1.359(13) . ?
C03C C03P 1.393(13) . ?
C03C C03T 1.532(10) . ?
C03I C03J 1.395(9) . ?
C03K C03N 1.397(10) . ?
C03L C03P 1.388(10) . ?
C03M C03O 1.355(14) . ?
C03N C03O 1.399(14) . ?
C0 C0AA 1.3900 . ?
C0 C1AA 1.3900 . ?
C0AA C03W 1.3900 . ?
C03W C3A 1.3900 . ?
C3A C1A 1.3900 . ?
C1A C1AA 1.3900 . ?

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
O005 S001 O009 120.4(3) . . ?
O005 S001 N00K 106.6(2) . . ?
O005 S001 C00V 109.0(2) . . ?
O009 S001 N00K 106.1(2) . . ?
O009 S001 C00V 108.3(3) . . ?
N00K S001 C00V 105.4(2) . . ?
O00E S002 N00G 106.1(2) . . ?
O00E S002 C01E 109.8(3) . . ?
N00G S002 C01E 103.5(2) . . ?
O00H S002 O00E 119.9(3) . . ?
O00H S002 N00G 106.4(2) . . ?
O00H S002 C01E 109.8(3) . . ?
O00A S003 N00U 105.4(3) . . ?
O00A S003 C02V 109.0(3) . . ?
O00J S003 O00A 120.6(3) . . ?
O00J S003 N00U 107.5(3) . . ?
O00J S003 C02V 109.0(3) . . ?
N00U S003 C02V 104.0(3) . . ?
C00T N00G S002 127.5(4) . . ?
C01D N00G S002 122.0(4) . . ?
C01D N00G C00T 109.4(4) . . ?
C00L N00K S001 127.4(3) . . ?
C010 N00K S001 122.4(4) . . ?
C010 N00K C00L 109.8(4) . . ?
C00R C00L N00K 129.4(5) . . ?
C00R C00L C016 122.4(5) . . ?
C016 C00L N00K 108.1(4) . . ?
C01R C00N C00Z 121.0(5) . . ?
C024 C00N C00Z 121.2(5) . . ?
C024 C00N C01R 117.7(5) . . ?
C00T C00P C01M 109.9(4) . . ?
C01L C00P C00T 120.2(5) . . ?
C01L C00P C01M 130.0(5) . . ?
C019 C00Q C018 120.0(5) . . ?
C01Z C00Q C018 123.0(5) . . ?
C01Z C00Q C019 116.8(5) . . ?
C00L C00R C00Y 117.1(5) . . ?
C01Q C00S C013 122.1(5) . . ?
C01T C00S C013 119.4(5) . . ?
C01T C00S C01Q 118.5(5) . . ?
C00P C00T N00G 109.7(4) . . ?
C021 C00T N00G 129.0(5) . . ?
C021 C00T C00P 121.3(5) . . ?
C012 N00U S003 128.5(4) . . ?
C02C N00U S003 120.2(4) . . ?
C02C N00U C012 110.6(4) . . ?
C017 C00V S001 119.4(4) . . ?
C017 C00V C01H 121.1(5) . . ?
C01H C00V S001 119.5(4) . . ?
C02E C00W C011 126.1(5) . . ?
C012 C00X C025 110.9(5) . . ?
C01O C00X C012 119.5(5) . . ?
C01O C00X C025 129.4(5) . . ?
C01C C00Y C00R 121.3(5) . . ?
C00N C00Z C026 116.5(5) . . ?
O004 C010 N00K 124.3(5) . . ?
O004 C010 C026 127.2(5) . . ?
N00K C010 C026 108.4(4) . . ?
C00W C011 C01G 111.5(4) . . ?
C00W C011 C01M 110.9(4) . . ?
C01G C011 C01M 115.0(5) . . ?
C00X C012 N00U 108.2(4) . . ?
C02F C012 N00U 129.5(5) . . ?
C02F C012 C00X 122.1(5) . . ?
C00S C013 C025 111.9(4) . . ?
C014 C013 C00S 112.7(4) . . ?
C014 C013 C025 111.6(4) . . ?
C015 C014 C013 123.7(6) . . ?
C014 C015 C02S 123.0(7) . . ?
C00L C016 C01N 119.9(5) . . ?
C00L C016 C026 111.4(4) . . ?
C01N C016 C026 128.5(5) . . ?
C00V C017 C01F 118.3(6) . . ?
C00Q C018 C026 113.9(4) . . ?
C023 C018 C00Q 111.1(4) . . ?
C023 C018 C026 113.4(4) . . ?
C01W C019 C00Q 121.7(6) . . ?
C01V C01A C025 116.5(4) . . ?
C023 C01B C01J 126.1(5) . . ?
C01N C01C C00Y 120.8(5) . . ?
O00B C01D N00G 125.0(5) . . ?
O00B C01D C01M 126.9(5) . . ?
N00G C01D C01M 108.1(5) . . ?
C02U C01E S002 119.6(5) . . ?
C02U C01E C02W 121.3(6) . . ?
C02W C01E S002 119.1(5) . . ?
C01Y C01F C017 122.2(6) . . ?
C01X C01G C011 123.2(5) . . ?
C01X C01G C02D 117.2(6) . . ?
C02D C01G C011 119.4(5) . . ?
C00V C01H C01U 118.9(5) . . ?
C028 C01I C02I 117.8(5) . . ?
C028 C01I C030 121.6(6) . . ?
C02I C01I C030 120.6(6) . . ?
F00C C01J F00F 103.6(5) . . ?
F00C C01J F00I 111.2(6) . . ?
F00C C01J C01B 114.1(5) . . ?
F00F C01J C01B 111.8(5) . . ?
F00I C01J F00F 101.5(5) . . ?
F00I C01J C01B 113.5(5) . . ?
C02Z C01K C02J 121.1(6) . . ?
C036 C01K C02J 122.5(6) . . ?
C036 C01K C02Z 116.4(6) . . ?
C01S C01L C00P 119.1(5) . . ?
C00P C01M C011 113.6(4) . . ?
C00P C01M C01D 102.0(4) . . ?
C00P C01M C02J 115.1(5) . . ?
C01D C01M C011 103.6(4) . . ?
C02J C01M C011 110.8(4) . . ?
C02J C01M C01D 110.8(4) . . ?
C01C C01N C016 118.5(5) . . ?
C00X C01O C02K 118.8(6) . . ?
C02P C01P C02X 122.1(6) . . ?
C02P C01P C031 115.9(6) . . ?
C031 C01P C02X 122.0(6) . . ?
C00S C01Q C02I 120.2(6) . . ?
C027 C01R C00N 121.4(5) . . ?
C01L C01S C022 121.0(6) . . ?
C00S C01T C028 121.2(6) . . ?
C01Y C01U C01H 121.3(6) . . ?
C020 C01V C01A 120.2(5) . . ?
C03J C01V C01A 121.6(6) . . ?
C03J C01V C020 117.9(6) . . ?
C019 C01W C02N 121.6(6) . . ?
C01G C01X C03E 121.5(6) . . ?
C01F C01Y C01U 118.1(6) . . ?
C01F C01Y C03D 120.8(6) . . ?
C01U C01Y C03D 121.0(6) . . ?
C00Q C01Z C02G 121.1(6) . . ?
C01V C020 C02A 121.3(6) . . ?
C00T C021 C022 117.0(5) . . ?
C01S C022 C021 121.4(6) . . ?
C01B C023 C018 122.4(5) . . ?
C00N C024 C03A 120.6(6) . . ?
C00X C025 C013 108.8(4) . . ?
C00X C025 C01A 115.8(4) . . ?
C00X C025 C02C 102.3(4) . . ?
C01A C025 C013 110.2(4) . . ?
C01A C025 C02C 111.0(4) . . ?
C02C C025 C013 108.3(4) . . ?
C00Z C026 C018 109.7(4) . . ?
C010 C026 C00Z 108.9(5) . . ?
C010 C026 C016 102.1(4) . . ?
C010 C026 C018 112.8(4) . . ?
C016 C026 C00Z 111.2(4) . . ?
C016 C026 C018 111.9(4) . . ?
C01R C027 C02H 121.4(6) . . ?
C01I C028 C01T 121.3(6) . . ?
F007 C029 C02E 112.2(6) . . ?
F008 C029 F007 105.8(5) . . ?
F008 C029 C02E 113.3(6) . . ?
F00D C029 F007 105.3(6) . . ?
F00D C029 F008 107.0(6) . . ?
F00D C029 C02E 112.7(6) . . ?
C032 C02A C020 121.5(6) . . ?
O006 C02C N00U 125.0(5) . . ?
O006 C02C C025 127.3(5) . . ?
N00U C02C C025 107.7(5) . . ?
C02O C02D C01G 120.9(6) . . ?
C00W C02E C029 123.7(6) . . ?
C012 C02F C02T 117.2(6) . . ?
C02N C02G C01Z 122.0(6) . . ?
C027 C02H C035 124.4(7) . . ?
C027 C02H C03A 116.3(6) . . ?
C027 C02H C0 117.3(8) . . ?
C03A C02H C035 119.4(6) . . ?
C03A C02H C0 125.6(8) . . ?
C01I C02I C01Q 121.0(6) . . ?
C01K C02J C01M 115.1(5) . . ?
C02T C02K C01O 121.2(6) . . ?
C03G C02L C02V 119.1(8) . . ?
C02Y C02M C032 121.2(6) . . ?
C02Y C02M C039 118.1(6) . . ?
C039 C02M C032 120.7(6) . . ?
C01W C02N C038 121.6(6) . . ?
C02G C02N C01W 116.8(6) . . ?
C02G C02N C038 121.5(6) . . ?
C02R C02O C02D 121.2(6) . . ?
C01P C02P C02Z 122.6(6) . . ?
C03B C02Q C03H 120.9(7) . . ?
C02O C02R C03E 118.9(6) . . ?
C02O C02R C03Q 121.3(7) . . ?
C03E C02R C03Q 119.8(8) . . ?
F00M C02S C015 111.5(6) . . ?
F00O C02S F00M 102.0(6) . . ?
F00O C02S C015 111.9(6) . . ?
F02B C02S F00M 107.0(7) . . ?
F02B C02S F00O 108.4(7) . . ?
F02B C02S C015 115.1(7) . . ?
C02K C02T C02F 121.1(6) . . ?
C01E C02U C037 119.2(7) . . ?
C02L C02V S003 121.4(6) . . ?
C03L C02V S003 118.7(6) . . ?
C03L C02V C02L 119.9(6) . . ?
C01E C02W C03F 119.2(7) . . ?
C033 C02X C01P 122.2(7) . . ?
C033 C02X C03K 117.4(7) . . ?
C03K C02X C01P 120.4(7) . . ?
C02M C02Y C03B 121.9(7) . . ?
C02P C02Z C01K 121.6(7) . . ?
C01P C031 C036 122.0(6) . . ?
C02A C032 C02M 121.4(6) . . ?
C03I C032 C02A 116.6(6) . . ?
C03I C032 C02M 122.0(6) . . ?
C02X C033 C03M 122.5(9) . . ?
C037 C034 C03S 119.1(9) . . ?
C03F C034 C037 119.2(7) . . ?
C03F C034 C03S 121.6(9) . . ?
C03U C035 C02H 122.1(5) . . ?
C03U C035 C03R 120.0 . . ?
C03R C035 C02H 117.7(5) . . ?
C1 C03U C035 120.0 . . ?
C3 C1 C03U 120.0 . . ?
C1 C3 C03V 120.0 . . ?
C03R C03V C3 120.0 . . ?
C03V C03R C035 120.0 . . ?
C01K C036 C031 121.6(6) . . ?
C02U C037 C034 119.9(7) . . ?
C02M C039 C03H 120.6(7) . . ?
C024 C03A C02H 122.3(6) . . ?
C02Q C03B C02Y 119.3(8) . . ?
C03G C03C C03P 118.8(7) . . ?
C03G C03C C03T 124.2(10) . . ?
C03P C03C C03T 117.1(11) . . ?
C02R C03E C01X 120.1(6) . . ?
C034 C03F C02W 121.1(8) . . ?
C03C C03G C02L 121.9(9) . . ?
C02Q C03H C039 119.1(8) . . ?
C032 C03I C03J 122.5(6) . . ?
C01V C03J C03I 120.2(6) . . ?
C02X C03K C03N 122.1(9) . . ?
C02V C03L C03P 120.4(8) . . ?
C03O C03M C033 119.1(10) . . ?
C03K C03N C03O 117.9(9) . . ?
C03M C03O C03N 121.0(9) . . ?
C03L C03P C03C 119.8(9) . . ?
C0AA C0 C02H 121.5(12) . . ?
C0AA C0 C1AA 120.0 . . ?
C1AA C0 C02H 118.5(12) . . ?
C03W C0AA C0 120.0 . . ?
C3A C03W C0AA 120.0 . . ?
C03W C3A C1A 120.0 . . ?
C1AA C1A C3A 120.0 . . ?
C1A C1AA C0 120.0 . . ?

_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 0.368 0.308 0.853 105.1 6.3 ?
2 0.632 0.808 0.147 105.1 6.3 ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: N-hexane'
