# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_exp_5833
_database_code_depnum_ccdc_archive 'CCDC 1907607'
loop_
_audit_author_name
_audit_author_address
BTCMA
;Huaqiao University
China
;
_audit_update_record             
;
2019-04-03 deposited with the CCDC.	2019-09-12 downloaded from the CCDC.
;
_audit_creation_date             2018-05-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        BTCMA
_chemical_formula_moiety         'C71 H8 S'
_chemical_formula_sum            'C71 H8 S'
_chemical_formula_weight         892.83
_chemical_absolute_configuration ?
_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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   19.6702(7)
_cell_length_b                   10.3189(5)
_cell_length_c                   17.1073(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3472.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4597
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      65.7570
_cell_measurement_theta_min      4.2790
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.308
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52475
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0707
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12291
_diffrn_reflns_point_group_measured_fraction_full 0.832
_diffrn_reflns_point_group_measured_fraction_max 0.832
_diffrn_reflns_theta_full        64.967
_diffrn_reflns_theta_max         64.967
_diffrn_reflns_theta_min         4.285
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4741
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  124.00  154.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       91.1609  125.0000    0.0000 30

#__ type_ start__ end____ width___ exp.time_
  2 omega   73.00  159.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       91.1609   61.0000  -90.0000 86

#__ type_ start__ end____ width___ exp.time_
  3 omega   94.00  166.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       91.1609  125.0000 -180.0000 72

#__ type_ start__ end____ width___ exp.time_
  4 omega   34.00   89.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       91.1609  -45.0000   30.0000 55

#__ type_ start__ end____ width___ exp.time_
  5 omega   43.00  121.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       91.1609 -125.0000    0.0000 78

#__ type_ start__ end____ width___ exp.time_
  6 omega   27.00   54.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       40.3797 -125.0000 -120.0000 27

#__ type_ start__ end____ width___ exp.time_
  7 omega   -9.00   29.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3797   37.0000  -90.0000 38

#__ type_ start__ end____ width___ exp.time_
  8 omega   16.00   90.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       91.1609  -45.0000  120.0000 74

#__ type_ start__ end____ width___ exp.time_
  9 omega   13.00   47.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       91.1609  -30.0000  150.0000 34

#__ type_ start__ end____ width___ exp.time_
 10 omega -122.00    0.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3797  -19.0000  -60.0000 122
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0723175000
_diffrn_orient_matrix_UB_12      0.0550684000
_diffrn_orient_matrix_UB_13      0.0468421000
_diffrn_orient_matrix_UB_21      0.0415958000
_diffrn_orient_matrix_UB_22      0.0344115000
_diffrn_orient_matrix_UB_23      -0.0768945000
_diffrn_orient_matrix_UB_31      -0.1238103000
_diffrn_orient_matrix_UB_32      0.0437869000
_diffrn_orient_matrix_UB_33      0.0015917000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.618
_reflns_Friedel_fraction_full    0.661
_reflns_Friedel_fraction_max     0.661
_reflns_number_gt                4523
_reflns_number_total             4906
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     61.08
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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         0.516
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.108
_refine_ls_abs_structure_details 
;
 Flack x determined using 1463 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.15(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     643
_refine_ls_number_reflns         4906
_refine_ls_number_restraints     58
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0785
_refine_ls_restrained_S_all      1.074
_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)+(0.1205P)²+9.3571P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2198
_refine_ls_wR_factor_ref         0.2238
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Shared sites
{C002, S002}
3. Restrained distances
 S2-C01X
 1.67 with sigma of 0.02
 C01X-C020
 1.43 with sigma of 0.02
 S2-C020
 2.53 with sigma of 0.02
 C020-C24
 1.38 with sigma of 0.02
 C24-S2
 2.53 with sigma of 0.02
 C01X-C24
 2.32 with sigma of 0.02
 C01C-S2
 1.67 with sigma of 0.02
 C01C-C020
 2.32 with sigma of 0.02
 C24-C01C
 1.38 with sigma of 0.02
 S001-C1
 1.67 with sigma of 0.02
 C1-C9
 1.38 with sigma of 0.02
 C004-C9
 1.43 with sigma of 0.02
 C01C-S001
 1.67 with sigma of 0.02
 C01C-C004
 1.38 with sigma of 0.02
4. Restrained planarity
 C01C, C24, C020, C01X, S2
 with sigma of 0.1
 S001, C004, C01C, C1, C9
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
C10 \\sim C3 \\sim C7 \\sim C2AA \\sim C22: within 2A with sigma of 0.001 and
sigma for terminal atoms of 0.002
C01C \\sim C01X \\sim C020 \\sim S2 \\sim C24: within 2A with sigma of 0.001
and sigma for terminal atoms of 0.002
S001 \\sim C004 \\sim C1 \\sim C9 \\sim C01C: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uiso(C002) = Uiso(S002)
6. Others
 Sof(S001)=Sof(C004)=Sof(H004)=Sof(C1)=Sof(H1)=Sof(C9)=Sof(H9)=0.7*(1-FVAR(2))
 Sof(C01X)=Sof(H01X)=Sof(C020)=Sof(H020)=Sof(S2)=Sof(C24)=Sof(H24)=0.7*FVAR(2)
 Fixed Sof: C002(0.7) H002(0.7) H01A(0.7) H01Z(0.3) C01Y(0.7) H01Y(0.7)
 C01S(0.7) H01S(0.7) C1AA(0.3) H1AA(0.3) S002(0.3) C10(0.3) H10(0.3) C3(0.3)
 H3(0.3) C7(0.3) H7(0.3) C2AA(0.3) H2AA(0.3) C22(0.3) H22(0.3)
7.a Aromatic/amide H refined with riding coordinates:
 C002(H002), C017(H017), C01Z(H01A), C01Z(H01Z), C01Y(H01Y), C01S(H01S),
 C004(H004), C01X(H01X), C020(H020), C1(H1), C9(H9), C24(H24), C1AA(H1AA),
 C10(H10), C3(H3), C7(H7), C2AA(H2AA), C22(H22)
7.b Fitted hexagon refined as free rotating group:
 C10(C01C,C3,C7,C2AA,C22)
;
_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 0.8220(3) 1.0907(4) 0.3707(3) 0.0376(15) Uani 0.548(9) 1 d D U P A -1
C002 C 0.9018(3) 0.9183(5) 0.6074(3) 0.0347(11) Uiso 0.7 1 d . . P B 4
H002 H 0.9274 0.8530 0.5841 0.042 Uiso 0.7 1 calc R . P B 4
C017 C 0.8014(5) 1.0691(8) 0.6108(6) 0.0280(19) Uiso 1 1 d . . . . .
H017 H 0.7617 1.1069 0.5921 0.034 Uiso 1 1 calc R . . . .
C01Z C 0.8299(6) 1.1104(11) 0.6800(7) 0.048(3) Uiso 1 1 d . . . . .
H01A H 0.8074 1.1754 0.7075 0.057 Uiso 0.7 1 calc R . P C 4
H01Z H 0.8135 1.1739 0.7137 0.057 Uiso 0.3 1 calc R . P D 2
C01Y C 0.8838(8) 1.0667(17) 0.7086(10) 0.035(3) Uiso 0.7 1 d . . P B 4
H01Y H 0.8996 1.0997 0.7558 0.042 Uiso 0.7 1 calc R . P B 4
C01S C 0.9201(7) 0.9708(14) 0.6715(8) 0.029(3) Uiso 0.7 1 d . . P B 4
H01S H 0.9603 0.9427 0.6945 0.034 Uiso 0.7 1 calc R . P B 4
C003 C 0.6592(5) 0.4088(8) 0.6673(6) 0.032(2) Uani 1 1 d . . . . .
C004 C 0.8957(11) 0.894(2) 0.3867(14) 0.031(5) Uani 0.548(9) 1 d D U P A -1
H004 H 0.9135 0.8165 0.4058 0.037 Uiso 0.548(9) 1 calc R . P A -1
C005 C 0.4410(4) 0.6303(7) 0.5197(6) 0.028(2) Uani 1 1 d . . . . .
C006 C 0.7138(5) 0.5031(9) 0.6658(6) 0.033(2) Uani 1 1 d . . . . .
C007 C 0.5369(5) 0.3965(8) 0.6387(6) 0.031(2) Uani 1 1 d . . . . .
C008 C 0.5487(4) 0.3038(8) 0.5803(6) 0.0285(19) Uani 1 1 d . . . . .
C009 C 0.7721(4) 0.4361(8) 0.4396(6) 0.029(2) Uani 1 1 d . . . . .
C00A C 0.6596(5) 0.5948(9) 0.2986(5) 0.034(2) Uani 1 1 d . . . . .
C00B C 0.6202(5) 0.7993(8) 0.6589(6) 0.031(2) Uani 1 1 d . . . . .
C00C C 0.7389(4) 0.3354(7) 0.4873(7) 0.036(2) Uani 1 1 d . . . . .
C00D C 0.8061(4) 0.9142(7) 0.4937(6) 0.0226(16) Uani 1 1 d . . . . .
C00E C 0.7876(4) 0.6739(7) 0.4374(5) 0.0212(17) Uani 1 1 d . . . . .
C00F C 0.5929(5) 0.4490(8) 0.6838(5) 0.030(2) Uani 1 1 d . . . . .
C00G C 0.5661(5) 0.8616(8) 0.3888(6) 0.029(2) Uani 1 1 d . . . . .
C00H C 0.4627(4) 0.4789(8) 0.4209(5) 0.0277(19) Uani 1 1 d . . . . .
C00I C 0.4653(4) 0.7413(9) 0.5550(6) 0.033(2) Uani 1 1 d . . . . .
C00J C 0.6823(4) 0.8382(8) 0.6213(5) 0.0259(18) Uani 1 1 d . . . . .
C00K C 0.4778(4) 0.7090(9) 0.3904(6) 0.030(2) Uani 1 1 d . . . . .
C00L C 0.7519(4) 0.6824(8) 0.3690(5) 0.0262(18) Uani 1 1 d . . . . .
C00M C 0.7846(4) 0.7731(7) 0.5003(5) 0.0232(17) Uani 1 1 d . . . . .
C00N C 0.4521(4) 0.5046(8) 0.5556(6) 0.0281(19) Uani 1 1 d . . . . .
C00O C 0.5128(4) 0.3137(7) 0.5069(5) 0.0256(18) Uani 1 1 d . . . . .
C00P C 0.6456(5) 0.7310(9) 0.3139(6) 0.033(2) Uani 1 1 d . . . . .
C00Q C 0.5025(5) 0.7336(8) 0.6290(6) 0.032(2) Uani 1 1 d . . . . .
C00R C 0.7302(4) 0.8869(7) 0.4875(5) 0.0242(18) Uani 1 1 d . . . . .
C00S C 0.6792(5) 0.9040(7) 0.5511(5) 0.0254(19) Uani 1 1 d . . . . .
C00T C 0.5042(4) 0.8273(8) 0.4292(6) 0.032(2) Uani 1 1 d . . . . .
C00U C 0.6089(5) 0.5040(10) 0.2986(5) 0.035(2) Uani 1 1 d . . . . .
C00W C 0.7958(4) 0.5473(8) 0.4755(6) 0.0273(19) Uani 1 1 d . . . . .
C00X C 0.4656(4) 0.4098(8) 0.4956(6) 0.0254(17) Uani 1 1 d . . . . .
C00Y C 0.7251(5) 0.5652(9) 0.3332(6) 0.031(2) Uani 1 1 d . . . . .
C00Z C 0.5572(5) 0.8281(8) 0.6263(6) 0.031(2) Uani 1 1 d . . . . .
C010 C 0.5128(5) 0.6138(9) 0.6634(5) 0.029(2) Uani 1 1 d . . . . .
C011 C 0.6248(4) 0.2461(7) 0.4802(7) 0.034(2) Uani 1 1 d . . . . .
C012 C 0.6302(5) 0.6752(8) 0.6961(5) 0.0293(19) Uani 1 1 d . . . . .
C013 C 0.7026(5) 0.7853(8) 0.3562(5) 0.030(2) Uani 1 1 d . . . . .
C014 C 0.5540(5) 0.8948(7) 0.5529(6) 0.030(2) Uani 1 1 d . . . . .
C015 C 0.6137(4) 0.9291(7) 0.5158(6) 0.028(2) Uani 1 1 d . . . . .
C016 C 0.5074(5) 0.4431(9) 0.3617(5) 0.030(2) Uani 1 1 d . . . . .
C018 C 0.7592(4) 0.4672(8) 0.6046(6) 0.032(2) Uani 1 1 d . . . . .
C019 C 0.7323(4) 0.7342(8) 0.6324(5) 0.029(2) Uani 1 1 d . . . . .
C01A C 0.5588(4) 0.2774(7) 0.4452(6) 0.029(2) Uani 1 1 d . . . . .
C01B C 0.6894(4) 0.8769(7) 0.4143(5) 0.0245(19) Uani 1 1 d . . . . .
C01D C 0.6840(4) 0.2823(7) 0.4427(6) 0.033(2) Uani 1 1 d . . . . .
C01E C 0.6998(5) 0.6334(9) 0.6788(5) 0.031(2) Uani 1 1 d . . . . .
C01F C 0.7365(5) 0.4428(8) 0.3679(6) 0.030(2) Uani 1 1 d . . . . .
C01G C 0.6712(5) 0.3152(8) 0.6073(6) 0.032(2) Uani 1 1 d . . . . .
C01H C 0.7891(4) 0.5648(7) 0.5594(6) 0.0260(19) Uani 1 1 d . . . . .
C01I C 0.4979(4) 0.8428(7) 0.5087(6) 0.031(2) Uani 1 1 d . . . . .
C01J C 0.6179(4) 0.2624(7) 0.5642(6) 0.030(2) Uani 1 1 d . . . . .
C01K C 0.6817(5) 0.3484(8) 0.3686(6) 0.034(2) Uani 1 1 d . . . . .
C01L C 0.5250(5) 0.6755(9) 0.3296(6) 0.034(2) Uani 1 1 d . . . . .
C01M C 0.7776(4) 0.6987(8) 0.5747(5) 0.0238(17) Uani 1 1 d . . . . .
C01N C 0.5568(5) 0.3431(9) 0.3729(5) 0.032(2) Uani 1 1 d . . . . .
C01O C 0.4477(4) 0.6137(8) 0.4368(6) 0.030(2) Uani 1 1 d . . . . .
C01P C 0.4872(4) 0.4968(8) 0.6270(5) 0.0276(19) Uani 1 1 d . . . . .
C01Q C 0.5783(5) 0.5835(9) 0.6981(5) 0.031(2) Uani 1 1 d . . . . .
C01R C 0.6202(5) 0.9129(8) 0.4323(6) 0.030(2) Uani 1 1 d . . . . .
C01T C 0.7339(5) 0.3515(8) 0.5671(6) 0.036(2) Uani 1 1 d . . . . .
C01U C 0.5405(5) 0.5453(10) 0.3152(6) 0.036(2) Uani 1 1 d . . . . .
C01V C 0.5793(5) 0.7683(9) 0.3284(5) 0.033(2) Uani 1 1 d . . . . .
C01W C 0.6190(5) 0.3809(9) 0.3334(6) 0.035(2) Uani 1 1 d . . . . .
C01X C 0.912(2) 0.989(5) 0.306(3) 0.024(2) Uiso 0.152(9) 1 d D U P A 1
H01X H 0.9437 0.9864 0.2658 0.029 Uiso 0.152(9) 1 calc R . P A 1
C020 C 0.856(3) 1.078(5) 0.308(2) 0.024(2) Uiso 0.152(9) 1 d D U P A 1
H020 H 0.8480 1.1423 0.2717 0.029 Uiso 0.152(9) 1 calc R . P A 1
C1 C 0.8841(9) 1.0673(16) 0.3024(11) 0.032(4) Uani 0.548(9) 1 d D U P A -1
H1 H 0.8915 1.1207 0.2594 0.038 Uiso 0.548(9) 1 calc R . P A -1
S2 S 0.9115(9) 0.891(2) 0.3840(12) 0.024(2) Uiso 0.152(9) 1 d D U P A 1
C9 C 0.9222(11) 0.9581(18) 0.3198(12) 0.029(4) Uani 0.548(9) 1 d D U P A -1
H9 H 0.9599 0.9305 0.2915 0.035 Uiso 0.548(9) 1 calc R . P A -1
C24 C 0.816(2) 1.055(4) 0.374(2) 0.024(2) Uiso 0.152(9) 1 d D U P A 1
H24 H 0.7759 1.0999 0.3855 0.029 Uiso 0.152(9) 1 calc R . P A 1
C0AA C 0.8330(4) 0.9700(8) 0.5692(5) 0.0233(17) Uiso 1 1 d . . . . .
C1AA C 0.8988(17) 1.023(4) 0.690(2) 0.024(6) Uiso 0.3 1 d . . P B 2
H1AA H 0.9302 1.0278 0.7305 0.028 Uiso 0.3 1 calc R . P B 2
S002 S 0.9018(3) 0.9183(5) 0.6074(3) 0.0347(11) Uiso 0.3 1 d . . P B 2
C10 C 0.8181(10) 1.0680(15) 0.3843(11) 0.027(5) Uiso 0.3 1 d . U P A 3
H10 H 0.7816 1.1134 0.4055 0.032 Uiso 0.3 1 calc R . P A 3
C01C C 0.8414(4) 0.9559(7) 0.4204(4) 0.0237(16) Uiso 1 1 d DG U . . .
C3 C 0.8959(11) 0.8881(19) 0.3887(13) 0.027(5) Uiso 0.3 1 d G U P A 3
H3 H 0.9116 0.8131 0.4129 0.032 Uiso 0.3 1 calc R . P A 3
C7 C 0.9271(14) 0.933(3) 0.3209(16) 0.027(5) Uiso 0.3 1 d G U P A 3
H7 H 0.9636 0.8872 0.2997 0.032 Uiso 0.3 1 calc R . P A 3
C2AA C 0.9038(13) 1.045(2) 0.2848(10) 0.027(5) Uiso 0.3 1 d G U P A 3
H2AA H 0.9247 1.0744 0.2394 0.032 Uiso 0.3 1 calc R . P A 3
C22 C 0.8493(13) 1.1125(19) 0.3165(11) 0.027(5) Uiso 0.3 1 d G U P A 3
H22 H 0.8337 1.1875 0.2923 0.032 Uiso 0.3 1 calc R . P A 3


_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 C020 1.27(4) . ?
S001 C1 1.708(19) . ?
S001 C01C 1.675(9) . ?
C002 C01S 1.274(15) . ?
C002 C0AA 1.595(9) . ?
C017 C01Z 1.378(16) . ?
C017 C0AA 1.392(12) . ?
C01Z C01Y 1.252(19) . ?
C01Z C1AA 1.64(4) . ?
C01Y C01S 1.38(2) . ?
C003 C006 1.450(13) . ?
C003 C00F 1.396(14) . ?
C003 C01G 1.428(15) . ?
C004 C01X 1.73(5) . ?
C004 C9 1.42(2) . ?
C004 C01C 1.37(2) . ?
C005 C00I 1.380(12) . ?
C005 C00N 1.451(12) . ?
C005 C01O 1.435(15) . ?
C006 C018 1.426(14) . ?
C006 C01E 1.390(14) . ?
C007 C008 1.402(13) . ?
C007 C00F 1.450(13) . ?
C007 C01P 1.438(14) . ?
C008 C00O 1.443(13) . ?
C008 C01J 1.454(12) . ?
C009 C00C 1.473(13) . ?
C009 C00W 1.382(12) . ?
C009 C01F 1.414(15) . ?
C00A C00P 1.455(13) . ?
C00A C00U 1.368(13) . ?
C00A C00Y 1.450(14) . ?
C00B C00J 1.437(13) . ?
C00B C00Z 1.391(14) . ?
C00B C012 1.444(13) . ?
C00C C01D 1.431(14) . ?
C00C C01T 1.380(16) . ?
C00D C00M 1.520(10) . ?
C00D C00R 1.522(11) . ?
C00D C0AA 1.511(12) . ?
C00D C01C 1.497(12) . ?
C00E C00L 1.369(13) . ?
C00E C00M 1.486(11) . ?
C00E C00W 1.468(11) . ?
C00F C01Q 1.438(13) . ?
C00G C00T 1.444(13) . ?
C00G C01R 1.404(13) . ?
C00G C01V 1.436(14) . ?
C00H C00X 1.465(13) . ?
C00H C016 1.390(13) . ?
C00H C01O 1.448(12) . ?
C00I C00Q 1.464(15) . ?
C00I C01I 1.462(13) . ?
C00J C00S 1.381(13) . ?
C00J C019 1.468(13) . ?
C00K C00T 1.482(13) . ?
C00K C01L 1.436(15) . ?
C00K C01O 1.396(13) . ?
C00L C00Y 1.454(12) . ?
C00L C013 1.454(13) . ?
C00M C00R 1.603(11) . ?
C00M C01M 1.494(12) . ?
C00N C00X 1.442(12) . ?
C00N C01P 1.407(13) . ?
C00O C00X 1.373(12) . ?
C00O C01A 1.439(13) . ?
C00P C013 1.447(13) . ?
C00P C01V 1.382(14) . ?
C00Q C00Z 1.452(13) . ?
C00Q C010 1.384(14) . ?
C00R C00S 1.490(12) . ?
C00R C01B 1.491(13) . ?
C00S C015 1.446(13) . ?
C00T C01I 1.375(15) . ?
C00U C01U 1.440(14) . ?
C00U C01W 1.417(15) . ?
C00W C01H 1.454(14) . ?
C00Y C01F 1.413(13) . ?
C00Z C014 1.434(14) . ?
C010 C01P 1.448(12) . ?
C010 C01Q 1.453(14) . ?
C011 C01A 1.466(13) . ?
C011 C01D 1.382(13) . ?
C011 C01J 1.452(15) . ?
C012 C01E 1.466(14) . ?
C012 C01Q 1.391(13) . ?
C013 C01B 1.398(13) . ?
C014 C015 1.381(13) . ?
C014 C01I 1.442(13) . ?
C015 C01R 1.444(15) . ?
C016 C01N 1.431(14) . ?
C016 C01U 1.474(13) . ?
C018 C01H 1.399(13) . ?
C018 C01T 1.443(13) . ?
C019 C01E 1.457(12) . ?
C019 C01M 1.381(13) . ?
C01A C01N 1.410(14) . ?
C01B C01R 1.443(13) . ?
C01D C01K 1.440(15) . ?
C01F C01K 1.453(13) . ?
C01G C01J 1.392(13) . ?
C01G C01T 1.461(14) . ?
C01H C01M 1.424(11) . ?
C01K C01W 1.413(15) . ?
C01L C01U 1.400(14) . ?
C01L C01V 1.436(13) . ?
C01N C01W 1.452(14) . ?
C01X C020 1.42(2) . ?
C01X C1 0.97(4) . ?
C01X S2 1.68(3) . ?
C020 C1 0.57(4) . ?
C020 C9 1.80(4) . ?
C020 C24 1.40(2) . ?
C1 C9 1.39(2) . ?
C1 C24 1.83(4) . ?
S2 C9 1.31(3) . ?
S2 C01C 1.652(17) . ?
C24 C01C 1.39(2) . ?
C0AA S002 1.595(9) . ?
C1AA S002 1.78(4) . ?
C10 C01C 1.3900 . ?
C10 C22 1.3900 . ?
C01C C3 1.3900 . ?
C3 C7 1.3900 . ?
C7 C2AA 1.3900 . ?
C2AA C22 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
C020 S001 C1 14(2) . . ?
C020 S001 C01C 102.6(15) . . ?
C01C S001 C1 93.8(7) . . ?
C01S C002 C0AA 116.7(8) . . ?
C01Z C017 C0AA 119.1(9) . . ?
C017 C01Z C1AA 104.8(16) . . ?
C01Y C01Z C017 124.6(13) . . ?
C01Z C01Y C01S 121.2(16) . . ?
C002 C01S C01Y 123.8(13) . . ?
C00F C003 C006 119.7(8) . . ?
C00F C003 C01G 120.1(9) . . ?
C01G C003 C006 108.6(9) . . ?
C9 C004 C01X 12.2(15) . . ?
C01C C004 C01X 102(2) . . ?
C01C C004 C9 113.9(19) . . ?
C00I C005 C00N 120.3(9) . . ?
C00I C005 C01O 120.0(8) . . ?
C01O C005 C00N 107.3(7) . . ?
C018 C006 C003 107.6(9) . . ?
C01E C006 C003 120.0(9) . . ?
C01E C006 C018 119.6(8) . . ?
C008 C007 C00F 120.6(9) . . ?
C008 C007 C01P 120.3(9) . . ?
C01P C007 C00F 108.7(8) . . ?
C007 C008 C00O 119.4(8) . . ?
C007 C008 C01J 119.3(8) . . ?
C00O C008 C01J 108.3(8) . . ?
C00W C009 C00C 119.2(9) . . ?
C00W C009 C01F 120.8(8) . . ?
C01F C009 C00C 107.2(8) . . ?
C00U C00A C00P 121.6(9) . . ?
C00U C00A C00Y 120.2(9) . . ?
C00Y C00A C00P 107.4(8) . . ?
C00J C00B C012 109.3(8) . . ?
C00Z C00B C00J 121.3(9) . . ?
C00Z C00B C012 119.1(8) . . ?
C01D C00C C009 108.0(10) . . ?
C01T C00C C009 119.7(8) . . ?
C01T C00C C01D 121.3(9) . . ?
C00M C00D C00R 63.6(5) . . ?
C0AA C00D C00M 113.5(7) . . ?
C0AA C00D C00R 118.2(7) . . ?
C01C C00D C00M 117.8(7) . . ?
C01C C00D C00R 116.8(8) . . ?
C01C C00D C0AA 116.4(6) . . ?
C00L C00E C00M 123.7(7) . . ?
C00L C00E C00W 119.5(7) . . ?
C00W C00E C00M 107.3(7) . . ?
C003 C00F C007 119.3(9) . . ?
C003 C00F C01Q 120.5(8) . . ?
C01Q C00F C007 107.4(8) . . ?
C01R C00G C00T 118.7(9) . . ?
C01R C00G C01V 119.7(9) . . ?
C01V C00G C00T 109.4(8) . . ?
C016 C00H C00X 118.8(8) . . ?
C016 C00H C01O 121.4(8) . . ?
C01O C00H C00X 108.1(8) . . ?
C005 C00I C00Q 120.4(8) . . ?
C005 C00I C01I 120.7(9) . . ?
C01I C00I C00Q 106.8(8) . . ?
C00B C00J C019 107.9(7) . . ?
C00S C00J C00B 119.3(8) . . ?
C00S C00J C019 120.1(8) . . ?
C01L C00K C00T 107.2(7) . . ?
C01O C00K C00T 118.3(9) . . ?
C01O C00K C01L 121.1(8) . . ?
C00E C00L C00Y 119.5(8) . . ?
C00E C00L C013 121.2(8) . . ?
C013 C00L C00Y 107.6(8) . . ?
C00D C00M C00R 58.2(5) . . ?
C00E C00M C00D 126.6(8) . . ?
C00E C00M C00R 115.7(7) . . ?
C00E C00M C01M 105.4(6) . . ?
C01M C00M C00D 125.5(8) . . ?
C01M C00M C00R 115.5(7) . . ?
C00X C00N C005 109.5(8) . . ?
C01P C00N C005 119.5(8) . . ?
C01P C00N C00X 119.3(8) . . ?
C00X C00O C008 120.3(8) . . ?
C00X C00O C01A 120.6(8) . . ?
C01A C00O C008 108.3(7) . . ?
C013 C00P C00A 108.5(8) . . ?
C01V C00P C00A 118.7(8) . . ?
C01V C00P C013 122.2(9) . . ?
C00Z C00Q C00I 107.9(8) . . ?
C010 C00Q C00I 119.3(8) . . ?
C010 C00Q C00Z 120.3(9) . . ?
C00D C00R C00M 58.1(5) . . ?
C00S C00R C00D 126.0(8) . . ?
C00S C00R C00M 115.9(7) . . ?
C01B C00R C00D 126.8(8) . . ?
C01B C00R C00M 115.0(7) . . ?
C01B C00R C00S 104.9(7) . . ?
C00J C00S C00R 123.2(8) . . ?
C00J C00S C015 119.4(8) . . ?
C015 C00S C00R 108.4(8) . . ?
C00G C00T C00K 106.4(9) . . ?
C01I C00T C00G 121.3(9) . . ?
C01I C00T C00K 120.5(8) . . ?
C00A C00U C01U 118.6(9) . . ?
C00A C00U C01W 120.8(9) . . ?
C01W C00U C01U 108.3(8) . . ?
C009 C00W C00E 120.3(9) . . ?
C009 C00W C01H 120.8(8) . . ?
C01H C00W C00E 108.5(7) . . ?
C00N C00X C00H 106.5(7) . . ?
C00O C00X C00H 120.0(8) . . ?
C00O C00X C00N 121.0(9) . . ?
C00A C00Y C00L 108.6(8) . . ?
C01F C00Y C00A 120.1(8) . . ?
C01F C00Y C00L 120.6(9) . . ?
C00B C00Z C00Q 120.3(8) . . ?
C00B C00Z C014 119.4(8) . . ?
C014 C00Z C00Q 108.5(9) . . ?
C00Q C010 C01P 120.8(9) . . ?
C00Q C010 C01Q 119.7(8) . . ?
C01P C010 C01Q 107.7(8) . . ?
C01D C011 C01A 119.9(9) . . ?
C01D C011 C01J 120.4(9) . . ?
C01J C011 C01A 107.3(8) . . ?
C00B C012 C01E 107.4(8) . . ?
C01Q C012 C00B 121.0(9) . . ?
C01Q C012 C01E 119.3(8) . . ?
C00P C013 C00L 108.0(7) . . ?
C01B C013 C00L 120.7(8) . . ?
C01B C013 C00P 118.3(9) . . ?
C00Z C014 C01I 108.3(8) . . ?
C015 C014 C00Z 119.3(9) . . ?
C015 C014 C01I 120.3(9) . . ?
C00S C015 C01R 108.2(8) . . ?
C014 C015 C00S 121.3(9) . . ?
C014 C015 C01R 120.1(9) . . ?
C00H C016 C01N 121.5(9) . . ?
C00H C016 C01U 118.9(8) . . ?
C01N C016 C01U 106.8(8) . . ?
C006 C018 C01T 109.0(8) . . ?
C01H C018 C006 118.8(8) . . ?
C01H C018 C01T 119.7(9) . . ?
C01E C019 C00J 107.4(8) . . ?
C01M C019 C00J 122.3(8) . . ?
C01M C019 C01E 118.9(8) . . ?
C00O C01A C011 108.3(8) . . ?
C01N C01A C00O 120.1(8) . . ?
C01N C01A C011 119.2(8) . . ?
C013 C01B C00R 123.0(8) . . ?
C013 C01B C01R 120.1(8) . . ?
C01R C01B C00R 108.1(8) . . ?
C00C C01D C01K 108.1(8) . . ?
C011 C01D C00C 119.5(10) . . ?
C011 C01D C01K 120.6(9) . . ?
C006 C01E C012 120.2(8) . . ?
C006 C01E C019 121.1(9) . . ?
C019 C01E C012 108.0(8) . . ?
C009 C01F C00Y 119.1(8) . . ?
C009 C01F C01K 109.1(8) . . ?
C00Y C01F C01K 119.0(9) . . ?
C003 C01G C01T 107.7(8) . . ?
C01J C01G C003 121.4(9) . . ?
C01J C01G C01T 119.1(10) . . ?
C018 C01H C00W 119.6(8) . . ?
C018 C01H C01M 122.1(9) . . ?
C01M C01H C00W 108.5(7) . . ?
C00T C01I C00I 119.5(8) . . ?
C00T C01I C014 119.6(9) . . ?
C014 C01I C00I 108.5(9) . . ?
C011 C01J C008 108.0(8) . . ?
C01G C01J C008 119.3(9) . . ?
C01G C01J C011 120.0(9) . . ?
C01D C01K C01F 107.6(9) . . ?
C01W C01K C01D 121.1(9) . . ?
C01W C01K C01F 119.0(9) . . ?
C00K C01L C01V 109.3(8) . . ?
C01U C01L C00K 120.0(8) . . ?
C01U C01L C01V 118.4(9) . . ?
C019 C01M C00M 122.2(7) . . ?
C019 C01M C01H 119.4(8) . . ?
C01H C01M C00M 109.1(7) . . ?
C016 C01N C01W 108.4(8) . . ?
C01A C01N C016 118.9(8) . . ?
C01A C01N C01W 121.0(9) . . ?
C005 C01O C00H 108.6(8) . . ?
C00K C01O C005 121.1(8) . . ?
C00K C01O C00H 118.9(9) . . ?
C007 C01P C010 107.7(8) . . ?
C00N C01P C007 119.7(8) . . ?
C00N C01P C010 119.7(8) . . ?
C00F C01Q C010 108.4(8) . . ?
C012 C01Q C00F 120.4(9) . . ?
C012 C01Q C010 119.6(8) . . ?
C00G C01R C015 120.0(9) . . ?
C00G C01R C01B 120.4(9) . . ?
C01B C01R C015 108.9(8) . . ?
C00C C01T C018 121.0(9) . . ?
C00C C01T C01G 119.7(9) . . ?
C018 C01T C01G 107.1(9) . . ?
C00U C01U C016 107.9(8) . . ?
C01L C01U C00U 121.5(8) . . ?
C01L C01U C016 119.7(9) . . ?
C00G C01V C01L 107.5(9) . . ?
C00P C01V C00G 119.2(8) . . ?
C00P C01V C01L 121.3(9) . . ?
C00U C01W C01N 108.6(9) . . ?
C01K C01W C00U 120.9(8) . . ?
C01K C01W C01N 118.2(9) . . ?
C020 C01X C004 101.6(19) . . ?
C020 C01X S2 111.0(18) . . ?
C1 C01X C004 115(3) . . ?
C1 C01X C020 17(3) . . ?
C1 C01X S2 123(3) . . ?
S2 C01X C004 10.5(10) . . ?
S001 C020 C01X 120(2) . . ?
S001 C020 C9 111.3(17) . . ?
S001 C020 C24 16.2(19) . . ?
C01X C020 C9 8.9(15) . . ?
C1 C020 S001 133(7) . . ?
C1 C020 C01X 30(4) . . ?
C1 C020 C9 36(3) . . ?
C1 C020 C24 132(4) . . ?
C24 C020 C01X 110.7(17) . . ?
C24 C020 C9 101.9(15) . . ?
S001 C1 C24 12.3(13) . . ?
C01X C1 S001 118(2) . . ?
C01X C1 C9 9(3) . . ?
C01X C1 C24 108(3) . . ?
C020 C1 S001 33(5) . . ?
C020 C1 C01X 133(7) . . ?
C020 C1 C9 130(4) . . ?
C020 C1 C24 35(3) . . ?
C9 C1 S001 110.8(13) . . ?
C9 C1 C24 101.3(14) . . ?
C9 S2 C01X 10.4(17) . . ?
C9 S2 C01C 103.7(14) . . ?
C01C S2 C01X 93.3(13) . . ?
C004 C9 C020 98.2(16) . . ?
C1 C9 C004 110.8(16) . . ?
C1 C9 C020 14.1(14) . . ?
S2 C9 C004 12.5(13) . . ?
S2 C9 C020 109.5(17) . . ?
S2 C9 C1 121.3(16) . . ?
C020 C24 C1 13.5(14) . . ?
C01C C24 C020 112.0(16) . . ?
C01C C24 C1 99.5(17) . . ?
C017 C0AA C002 114.5(7) . . ?
C017 C0AA C00D 124.1(7) . . ?
C017 C0AA S002 114.5(7) . . ?
C00D C0AA C002 121.4(6) . . ?
C00D C0AA S002 121.4(6) . . ?
C01Z C1AA S002 106.3(17) . . ?
C0AA S002 C1AA 95.3(12) . . ?
C01C C10 C22 120.0 . . ?
C004 C01C S001 110.7(12) . . ?
C004 C01C C00D 125.4(12) . . ?
C004 C01C S2 5.5(16) . . ?
C004 C01C C24 113(2) . . ?
C00D C01C S001 123.9(6) . . ?
C00D C01C S2 126.0(9) . . ?
S2 C01C S001 109.5(9) . . ?
C24 C01C S001 10(2) . . ?
C24 C01C C00D 121.2(16) . . ?
C24 C01C S2 112.8(15) . . ?
C10 C01C C00D 117.3(7) . . ?
C10 C01C C3 120.0 . . ?
C3 C01C C00D 122.7(7) . . ?
C7 C3 C01C 120.0 . . ?
C2AA C7 C3 120.0 . . ?
C7 C2AA C22 120.0 . . ?
C2AA C22 C10 120.0 . . ?

_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_exp_5480
_database_code_depnum_ccdc_archive 'CCDC 1907608'
loop_
_audit_author_name
_audit_author_address
MBTCMA
;Huaqiao University
China
;
_audit_update_record             
;
2019-04-03 deposited with the CCDC.	2019-09-12 downloaded from the CCDC.
;
_audit_creation_date             2018-04-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H10 O S'
_chemical_formula_sum            'C72 H10 O S'
_chemical_formula_weight         922.86
_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'
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                   19.5012(4)
_cell_length_b                   17.5328(3)
_cell_length_c                   21.1857(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.027(2)
_cell_angle_gamma                90
_cell_volume                     7172.6(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    10611
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      65.8010
_cell_measurement_theta_min      3.8270
_shelx_estimated_absorpt_T_max   0.937
_shelx_estimated_absorpt_T_min   0.779
_exptl_absorpt_coefficient_mu    1.311
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60288
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3728
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_unetI/netI     0.0550
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26197
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        64.994
_diffrn_reflns_theta_max         64.994
_diffrn_reflns_theta_min         3.285
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4741
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  108.00  146.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       91.1609  125.0000   90.0000 38

#__ type_ start__ end____ width___ exp.time_
  2 omega  135.00  162.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       91.1609  125.0000    0.0000 27

#__ type_ start__ end____ width___ exp.time_
  3 omega   96.00  165.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       91.1609  125.0000   60.0000 69

#__ type_ start__ end____ width___ exp.time_
  4 omega   69.00  163.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       91.1609   30.0000  150.0000 94

#__ type_ start__ end____ width___ exp.time_
  5 omega   96.00  153.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       91.1609  125.0000 -150.0000 57

#__ type_ start__ end____ width___ exp.time_
  6 omega   27.00   86.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       91.1609  -30.0000 -180.0000 59

#__ type_ start__ end____ width___ exp.time_
  7 omega   13.00   82.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       91.1609  -30.0000  -30.0000 69

#__ type_ start__ end____ width___ exp.time_
  8 omega  -45.00   35.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.6297   37.0000 -120.0000 80

#__ type_ start__ end____ width___ exp.time_
  9 omega  -86.00   30.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.6297   19.0000    0.0000 116
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0231677000
_diffrn_orient_matrix_UB_12      -0.0069019000
_diffrn_orient_matrix_UB_13      0.0663917000
_diffrn_orient_matrix_UB_21      -0.0697016000
_diffrn_orient_matrix_UB_22      0.0375273000
_diffrn_orient_matrix_UB_23      -0.0256529000
_diffrn_orient_matrix_UB_31      -0.0310811000
_diffrn_orient_matrix_UB_32      -0.0791896000
_diffrn_orient_matrix_UB_33      -0.0179886000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9879
_reflns_number_total             12055
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     61.08
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    ?
_refine_diff_density_max         0.812
_refine_diff_density_min         -0.925
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1335
_refine_ls_number_reflns         12055
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0558
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0981P)²+1.3506P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1503
_refine_ls_wR_factor_ref         0.1622
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C005) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3.a Aromatic/amide H refined with riding coordinates:
 C005(H005), C00L(H00L), C014(H014), C017(H017), C01Y(H01Y), C01Z(H01Z),
 C02E(H02E), C03A(H03A), C03H(H03H), C03K(H03K), C03T(H03T), C041(H041),
 C042(H042), C043(H043)
3.b Idealised Me refined as rotating group:
 C040(H04A,H04B,H04C), C044(H04D,H04E,H04F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
S01 S 0.54281(4) 0.15205(4) 0.52841(3) 0.02859(18) Uani 1 1 d . . . . .
S02 S 0.22291(4) 0.13226(4) 0.99638(4) 0.0367(2) Uani 1 1 d . . . . .
O003 O -0.11328(10) 0.11883(10) 1.05061(9) 0.0284(4) Uani 1 1 d . . . . .
O004 O 0.80916(9) 0.30564(10) 0.39314(9) 0.0284(4) Uani 1 1 d . . . . .
C005 C 0.24203(10) 0.25693(12) 1.06648(10) 0.0115(4) Uani 1 1 d . U . . .
H005 H 0.2358 0.3037 1.0857 0.014 Uiso 1 1 calc R . . . .
C006 C 0.62396(13) 0.44597(14) 0.57394(11) 0.0190(5) Uani 1 1 d . . . . .
C007 C 0.62663(13) 0.26342(13) 0.72486(11) 0.0187(5) Uani 1 1 d . . . . .
C008 C 0.12695(12) 0.33657(13) 0.96270(11) 0.0179(5) Uani 1 1 d . . . . .
C009 C -0.03136(12) 0.43191(15) 0.87423(12) 0.0214(5) Uani 1 1 d . . . . .
C00A C 0.72547(12) 0.38490(14) 0.63834(12) 0.0198(5) Uani 1 1 d . . . . .
C00B C 0.06323(13) 0.38442(14) 0.95221(11) 0.0187(5) Uani 1 1 d . . . . .
C00C C 0.57717(13) 0.27996(13) 0.66946(11) 0.0181(5) Uani 1 1 d . . . . .
C00D C 0.74125(13) 0.31872(14) 0.76149(12) 0.0207(5) Uani 1 1 d . . . . .
C00E C 0.44217(12) 0.41528(15) 0.67989(12) 0.0214(5) Uani 1 1 d . . . . .
C00F C 0.68752(12) 0.32101(14) 0.64952(11) 0.0185(5) Uani 1 1 d . . . . .
C00G C 0.08251(13) 0.46248(14) 0.96673(11) 0.0210(5) Uani 1 1 d . . . . .
C00H C 0.69289(13) 0.44858(14) 0.60005(12) 0.0204(5) Uani 1 1 d . . . . .
C00I C 0.18498(13) 0.39194(14) 0.97060(11) 0.0193(5) Uani 1 1 d . . . . .
C00J C 0.58132(13) 0.51244(14) 0.57766(11) 0.0212(5) Uani 1 1 d . . . . .
C00K C 0.61941(14) 0.34637(14) 0.87736(12) 0.0228(5) Uani 1 1 d . . . . .
C00L C 0.04015(13) 0.14697(14) 0.96985(12) 0.0213(5) Uani 1 1 d . . . . .
H00L H 0.0636 0.1240 0.9396 0.026 Uiso 1 1 calc R . . . .
C00M C 0.16859(14) 0.43837(15) 0.65419(12) 0.0233(5) Uani 1 1 d . . . . .
C00N C 0.69424(13) 0.28857(13) 0.71228(12) 0.0196(5) Uani 1 1 d . . . . .
C00O C 0.75900(12) 0.30074(14) 0.43206(12) 0.0217(5) Uani 1 1 d . . . . .
C00P C 0.54169(13) 0.60394(14) 0.83123(12) 0.0219(5) Uani 1 1 d . . . . .
C00Q C 0.24821(12) 0.32374(14) 0.89389(12) 0.0213(5) Uani 1 1 d . . . . .
C00R C 0.54067(13) 0.29557(14) 0.79448(12) 0.0207(5) Uani 1 1 d . . . . .
C00S C 0.06419(13) 0.21651(14) 0.99685(11) 0.0205(5) Uani 1 1 d . . . . .
C00T C 0.60415(13) 0.48093(14) 0.90559(12) 0.0223(5) Uani 1 1 d . . . . .
C00U C 0.07165(13) 0.26698(13) 0.85823(12) 0.0197(5) Uani 1 1 d . . . . .
C00V C 0.19364(12) 0.27408(14) 0.87664(12) 0.0199(5) Uani 1 1 d . . . . .
C00W C -0.01461(13) 0.50726(15) 0.89019(12) 0.0227(5) Uani 1 1 d . . . . .
C00X C 0.65156(13) 0.29945(14) 0.50583(11) 0.0204(5) Uani 1 1 d . . . . .
C00Y C 0.64718(14) 0.41369(15) 0.90414(11) 0.0224(5) Uani 1 1 d . . . . .
C00Z C 0.15721(13) 0.46685(14) 0.97802(11) 0.0217(5) Uani 1 1 d . . . . .
C010 C 0.61437(13) 0.60728(14) 0.85736(12) 0.0217(5) Uani 1 1 d . . . . .
C011 C 0.51376(12) 0.40537(14) 0.59402(11) 0.0195(5) Uani 1 1 d . . . . .
C012 C 0.51369(12) 0.48740(14) 0.59021(12) 0.0206(5) Uani 1 1 d . . . . .
C013 C -0.05357(12) 0.46713(15) 0.76043(12) 0.0226(5) Uani 1 1 d . . . . .
C014 C 0.02734(13) 0.25031(14) 1.04122(12) 0.0212(5) Uani 1 1 d . . . . .
H014 H 0.0425 0.2964 1.0599 0.025 Uiso 1 1 calc R . . . .
C015 C 0.01247(12) 0.30942(14) 0.85768(12) 0.0203(5) Uani 1 1 d . . . . .
C016 C 0.47968(12) 0.37007(14) 0.63935(12) 0.0207(5) Uani 1 1 d . . . . .
C017 C -0.03139(13) 0.21640(14) 1.05790(12) 0.0231(5) Uani 1 1 d . . . . .
H017 H -0.0557 0.2400 1.0872 0.028 Uiso 1 1 calc R . . . .
C018 C 0.60876(13) 0.26984(13) 0.78593(12) 0.0199(5) Uani 1 1 d . . . . .
C019 C 0.60920(14) 0.58031(14) 0.60369(12) 0.0222(5) Uani 1 1 d . . . . .
C01A C 0.09377(14) 0.43389(15) 0.64287(11) 0.0236(5) Uani 1 1 d . . . . .
C01B C 0.18739(13) 0.51645(15) 0.67136(12) 0.0230(5) Uani 1 1 d . . . . .
C01C C 0.51208(12) 0.30635(13) 0.67743(12) 0.0186(5) Uani 1 1 d . . . . .
C01D C 0.06609(13) 0.50908(14) 0.65316(11) 0.0211(5) Uani 1 1 d . . . . .
C01E C 0.78219(12) 0.38408(15) 0.74960(12) 0.0222(5) Uani 1 1 d . . . . .
C01F C 0.77228(13) 0.49900(15) 0.68304(13) 0.0237(5) Uani 1 1 d . . . . .
C01G C 0.50565(13) 0.60211(14) 0.65584(12) 0.0230(5) Uani 1 1 d . . . . .
C01H C 0.00795(12) 0.36959(14) 0.90564(12) 0.0201(5) Uani 1 1 d . . . . .
C01I C 0.06031(14) 0.36953(15) 0.66184(11) 0.0226(5) Uani 1 1 d . . . . .
C01J C 0.45401(12) 0.50848(15) 0.79074(12) 0.0226(5) Uani 1 1 d . . . . .
C01K C 0.20908(13) 0.28580(14) 0.76344(12) 0.0230(5) Uani 1 1 d . . . . .
C01L C 0.47641(13) 0.53135(15) 0.62837(12) 0.0233(5) Uani 1 1 d . . . . .
C01M C 0.72194(13) 0.51868(14) 0.62859(12) 0.0222(5) Uani 1 1 d . . . . .
C01N C 0.09814(13) 0.25213(13) 0.79898(12) 0.0214(5) Uani 1 1 d . . . . .
C01O C 0.59376(12) 0.30040(13) 0.54648(11) 0.0188(5) Uani 1 1 d . . . . .
C01P C -0.02824(13) 0.44952(15) 0.70114(12) 0.0231(5) Uani 1 1 d . . . . .
C01Q C 0.58008(13) 0.37697(14) 0.57557(11) 0.0184(5) Uani 1 1 d . . . . .
C01R C 0.12378(13) 0.56016(14) 0.67056(12) 0.0221(5) Uani 1 1 d . . . . .
C01S C 0.45569(12) 0.42608(15) 0.79704(12) 0.0224(5) Uani 1 1 d . . . . .
C01T C -0.00036(13) 0.31951(15) 0.74060(12) 0.0236(5) Uani 1 1 d . . . . .
C01U C 0.68101(13) 0.58316(14) 0.62985(12) 0.0222(5) Uani 1 1 d . . . . .
C01V C -0.05151(12) 0.41128(15) 0.80778(12) 0.0226(5) Uani 1 1 d . . . . .
C01W C 0.00186(13) 0.57641(14) 0.72856(12) 0.0222(5) Uani 1 1 d . . . . .
C01X C 0.78822(12) 0.43237(15) 0.80602(13) 0.0233(5) Uani 1 1 d . . . . .
C01Y C 0.65180(13) 0.35132(14) 0.45524(12) 0.0224(5) Uani 1 1 d . . . . .
H01Y H 0.6155 0.3858 0.4462 0.027 Uiso 1 1 calc R . . . .
C01Z C -0.01800(13) 0.11164(14) 0.98727(12) 0.0228(5) Uani 1 1 d . . . . .
H01Z H -0.0326 0.0647 0.9698 0.027 Uiso 1 1 calc R . . . .
C020 C 0.27836(13) 0.45107(15) 0.92120(12) 0.0237(6) Uani 1 1 d . . . . .
C021 C 0.48646(13) 0.60867(14) 0.71938(12) 0.0219(5) Uani 1 1 d . . . . .
C022 C 0.77385(12) 0.41705(15) 0.68924(12) 0.0222(5) Uani 1 1 d . . . . .
C023 C 0.00612(13) 0.51711(15) 0.68131(12) 0.0227(5) Uani 1 1 d . . . . .
C024 C 0.53352(13) 0.24987(15) 0.52479(11) 0.0229(5) Uani 1 1 d . . . . .
C025 C 0.30401(12) 0.43322(16) 0.86223(13) 0.0249(6) Uani 1 1 d . . . . .
C026 C 0.20703(14) 0.37825(15) 0.68371(12) 0.0237(6) Uani 1 1 d . . . . .
C027 C 0.71384(13) 0.52124(15) 0.88511(12) 0.0244(6) Uani 1 1 d . . . . .
C028 C -0.01632(13) 0.56517(15) 0.84075(13) 0.0236(6) Uani 1 1 d . . . . .
C029 C 0.65772(14) 0.30135(14) 0.83717(12) 0.0220(5) Uani 1 1 d . . . . .
C02A C 0.24387(13) 0.38398(14) 0.94147(12) 0.0218(5) Uani 1 1 d . . . . .
C02B C 0.44583(12) 0.54197(15) 0.73114(13) 0.0225(5) Uani 1 1 d . . . . .
C02C C 0.28346(13) 0.46866(16) 0.74869(13) 0.0251(6) Uani 1 1 d . . . . .
C02D C 0.26534(13) 0.39376(15) 0.73173(13) 0.0250(6) Uani 1 1 d . . . . .
C02E C 0.70605(13) 0.24842(14) 0.51778(12) 0.0228(5) Uani 1 1 d . . . . .
H02E H 0.7066 0.2136 0.5509 0.027 Uiso 1 1 calc R . . . .
C02F C 0.71459(13) 0.43888(15) 0.89152(12) 0.0228(5) Uani 1 1 d . . . . .
C02G C 0.53426(14) 0.47741(15) 0.88009(12) 0.0223(5) Uani 1 1 d . . . . .
C02H C 0.77898(13) 0.54546(15) 0.73751(13) 0.0238(6) Uani 1 1 d . . . . .
C02I C 0.15079(14) 0.59465(14) 0.92948(12) 0.0229(5) Uani 1 1 d . . . . .
C02J C 0.25298(13) 0.52377(15) 0.93106(12) 0.0237(6) Uani 1 1 d . . . . .
C02K C 0.61942(14) 0.65762(13) 0.69501(13) 0.0232(5) Uani 1 1 d . . . . .
C02L C 0.17864(14) 0.63249(14) 0.76348(13) 0.0238(5) Uani 1 1 d . . . . .
C02M C 0.05776(13) 0.62491(14) 0.74508(12) 0.0219(5) Uani 1 1 d . . . . .
C02N C 0.17203(14) 0.31113(14) 0.70335(12) 0.0246(6) Uani 1 1 d . . . . .
C02O C 0.72224(13) 0.32504(14) 0.82500(12) 0.0214(5) Uani 1 1 d . . . . .
C02P C 0.10017(14) 0.30702(14) 0.69214(12) 0.0228(5) Uani 1 1 d . . . . .
C02Q C 0.19083(14) 0.53207(14) 0.95995(12) 0.0238(6) Uani 1 1 d . . . . .
C02R C 0.54671(13) 0.34285(14) 0.85094(12) 0.0212(5) Uani 1 1 d . . . . .
C02S C 0.04410(13) 0.52309(14) 0.93743(12) 0.0211(5) Uani 1 1 d . . . . .
C02T C 0.26654(13) 0.33588(15) 0.78130(13) 0.0245(6) Uani 1 1 d . . . . .
C02U C 0.49345(13) 0.31406(14) 0.74103(12) 0.0207(5) Uani 1 1 d . . . . .
C02V C 0.57023(14) 0.62636(13) 0.64401(12) 0.0231(5) Uani 1 1 d . . . . .
C02W C 0.73559(13) 0.61214(14) 0.73888(13) 0.0249(6) Uani 1 1 d . . . . .
C02X C 0.45022(12) 0.38095(14) 0.74281(12) 0.0210(5) Uani 1 1 d . . . . .
C02Y C -0.05419(13) 0.14723(14) 1.03115(12) 0.0220(5) Uani 1 1 d . . . . .
C02Z C 0.12003(13) 0.61691(14) 0.71594(12) 0.0228(5) Uani 1 1 d . . . . .
C030 C 0.15270(14) 0.65039(13) 0.82275(13) 0.0241(6) Uani 1 1 d . . . . .
C031 C 0.28558(12) 0.35529(15) 0.84512(13) 0.0235(5) Uani 1 1 d . . . . .
C032 C 0.75162(13) 0.39521(15) 0.85269(12) 0.0228(5) Uani 1 1 d . . . . .
C033 C 0.50254(13) 0.54008(15) 0.84213(12) 0.0223(5) Uani 1 1 d . . . . .
C034 C -0.02458(13) 0.33676(15) 0.79756(12) 0.0231(5) Uani 1 1 d . . . . .
C035 C 0.04140(14) 0.61596(14) 0.85813(12) 0.0233(5) Uani 1 1 d . . . . .
C036 C -0.00195(13) 0.37775(15) 0.69146(12) 0.0234(5) Uani 1 1 d . . . . .
C037 C 0.07899(14) 0.59031(14) 0.91796(12) 0.0241(6) Uani 1 1 d . . . . .
C038 C -0.03562(13) 0.54547(14) 0.77714(12) 0.0224(5) Uani 1 1 d . . . . .
C039 C 0.64457(13) 0.54721(14) 0.89379(12) 0.0225(5) Uani 1 1 d . . . . .
C03A C 0.75967(13) 0.24836(15) 0.48121(12) 0.0247(6) Uani 1 1 d . . . . .
H03A H 0.7958 0.2135 0.4895 0.030 Uiso 1 1 calc R . . . .
C03B C 0.65109(14) 0.64431(14) 0.81081(13) 0.0235(5) Uani 1 1 d . . . . .
C03C C 0.61576(12) 0.30726(13) 0.61780(11) 0.0176(5) Uani 1 1 d . . . . .
C03D C 0.53380(14) 0.63820(14) 0.76877(13) 0.0238(6) Uani 1 1 d . . . . .
C03E C 0.50505(13) 0.40656(15) 0.85216(12) 0.0221(5) Uani 1 1 d . . . . .
C03F C 0.60131(14) 0.66393(13) 0.75620(13) 0.0234(5) Uani 1 1 d . . . . .
C03G C 0.12975(12) 0.25202(14) 0.97993(11) 0.0195(5) Uani 1 1 d . . . . .
C03H C 0.70441(14) 0.35174(14) 0.41936(12) 0.0238(5) Uani 1 1 d . . . . .
H03H H 0.7038 0.3864 0.3861 0.029 Uiso 1 1 calc R . . . .
C03I C 0.27630(13) 0.56433(15) 0.82481(13) 0.0259(6) Uani 1 1 d . . . . .
C03J C 0.74886(13) 0.55620(15) 0.84066(13) 0.0239(6) Uani 1 1 d . . . . .
C03K C 0.46687(14) 0.26882(17) 0.49995(13) 0.0284(6) Uani 1 1 d . . . . .
H03K H 0.4515 0.3189 0.4943 0.034 Uiso 1 1 calc R . . . .
C03L C 0.71707(13) 0.61900(14) 0.80256(13) 0.0242(6) Uani 1 1 d . . . . .
C03M C 0.07827(14) 0.64586(13) 0.81150(13) 0.0233(5) Uani 1 1 d . . . . .
C03N C 0.13125(13) 0.27101(13) 0.90967(12) 0.0194(5) Uani 1 1 d . . . . .
C03O C 0.25187(14) 0.58147(15) 0.88137(13) 0.0259(6) Uani 1 1 d . . . . .
C03P C 0.24367(13) 0.53135(15) 0.71743(12) 0.0244(6) Uani 1 1 d . . . . .
C03Q C 0.43955(12) 0.49460(15) 0.67430(12) 0.0218(5) Uani 1 1 d . . . . .
C03R C 0.06259(13) 0.27618(14) 0.74120(12) 0.0225(5) Uani 1 1 d . . . . .
C03S C 0.19591(13) 0.22125(15) 1.01462(12) 0.0226(5) Uani 1 1 d . . . . .
C03T C 0.30033(14) 0.20404(16) 1.08222(13) 0.0287(6) Uani 1 1 d . . . . .
H03T H 0.3378 0.2152 1.1130 0.034 Uiso 1 1 calc R . . . .
C03U C 0.17269(13) 0.25708(14) 0.81062(12) 0.0229(5) Uani 1 1 d . . . . .
C03V C 0.78700(12) 0.51073(15) 0.80012(13) 0.0245(6) Uani 1 1 d . . . . .
C03W C 0.30316(12) 0.48855(15) 0.81479(13) 0.0245(6) Uani 1 1 d . . . . .
C03X C 0.23933(13) 0.59034(15) 0.76463(13) 0.0250(6) Uani 1 1 d . . . . .
C03Y C 0.18832(14) 0.62534(14) 0.88043(13) 0.0249(6) Uani 1 1 d . . . . .
C03Z C 0.68779(14) 0.63132(14) 0.68637(13) 0.0248(6) Uani 1 1 d . . . . .
C040 C 0.86561(13) 0.25207(16) 0.40257(14) 0.0272(6) Uani 1 1 d . . . . .
H04A H 0.8978 0.2632 0.3734 0.041 Uiso 1 1 calc GR . . . .
H04B H 0.8480 0.2013 0.3951 0.041 Uiso 1 1 calc GR . . . .
H04C H 0.8887 0.2560 0.4455 0.041 Uiso 1 1 calc GR . . . .
C041 C 0.29591(15) 0.13804(16) 1.04901(15) 0.0313(6) Uani 1 1 d . . . . .
H041 H 0.3295 0.1000 1.0546 0.038 Uiso 1 1 calc R . . . .
C042 C 0.42393(15) 0.20487(19) 0.48379(14) 0.0354(7) Uani 1 1 d . . . . .
H042 H 0.3775 0.2080 0.4663 0.042 Uiso 1 1 calc R . . . .
C043 C 0.45880(16) 0.13802(17) 0.49690(14) 0.0351(7) Uani 1 1 d . . . . .
H043 H 0.4388 0.0901 0.4894 0.042 Uiso 1 1 calc R . . . .
C044 C -0.14107(15) 0.05094(16) 1.02175(15) 0.0337(7) Uani 1 1 d . . . . .
H04D H -0.1494 0.0575 0.9763 0.051 Uiso 1 1 calc GR . . . .
H04E H -0.1839 0.0392 1.0371 0.051 Uiso 1 1 calc GR . . . .
H04F H -0.1089 0.0099 1.0321 0.051 Uiso 1 1 calc GR . . . .


_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
S01 C024 1.725(3) . ?
S01 C043 1.698(3) . ?
S02 C03S 1.708(3) . ?
S02 C041 1.684(3) . ?
O003 C02Y 1.371(3) . ?
O003 C044 1.411(3) . ?
O004 C00O 1.367(3) . ?
O004 C040 1.440(3) . ?
C005 H005 0.9300 . ?
C005 C03S 1.460(3) . ?
C005 C03T 1.469(3) . ?
C006 C00H 1.381(4) . ?
C006 C00J 1.440(4) . ?
C006 C01Q 1.485(3) . ?
C007 C00C 1.441(3) . ?
C007 C00N 1.450(4) . ?
C007 C018 1.391(3) . ?
C008 C00B 1.490(3) . ?
C008 C00I 1.483(3) . ?
C008 C03G 1.526(3) . ?
C008 C03N 1.618(3) . ?
C009 C00W 1.391(4) . ?
C009 C01H 1.443(4) . ?
C009 C01V 1.453(4) . ?
C00A C00F 1.381(4) . ?
C00A C00H 1.471(4) . ?
C00A C022 1.445(4) . ?
C00B C00G 1.441(3) . ?
C00B C01H 1.381(4) . ?
C00C C01C 1.383(3) . ?
C00C C03C 1.491(3) . ?
C00D C00N 1.393(4) . ?
C00D C01E 1.439(4) . ?
C00D C02O 1.449(4) . ?
C00E C016 1.441(4) . ?
C00E C02X 1.451(4) . ?
C00E C03Q 1.396(4) . ?
C00F C00N 1.435(3) . ?
C00F C03C 1.485(3) . ?
C00G C00Z 1.445(4) . ?
C00G C02S 1.395(4) . ?
C00H C01M 1.450(4) . ?
C00I C00Z 1.438(4) . ?
C00I C02A 1.385(4) . ?
C00J C012 1.449(4) . ?
C00J C019 1.390(4) . ?
C00K C00Y 1.386(4) . ?
C00K C029 1.444(4) . ?
C00K C02R 1.451(4) . ?
C00L H00L 0.9300 . ?
C00L C00S 1.399(4) . ?
C00L C01Z 1.387(4) . ?
C00M C01A 1.447(4) . ?
C00M C01B 1.450(4) . ?
C00M C026 1.390(4) . ?
C00O C03A 1.387(4) . ?
C00O C03H 1.388(4) . ?
C00P C010 1.449(4) . ?
C00P C033 1.392(4) . ?
C00P C03D 1.442(4) . ?
C00Q C00V 1.384(4) . ?
C00Q C02A 1.470(4) . ?
C00Q C031 1.454(4) . ?
C00R C018 1.438(4) . ?
C00R C02R 1.447(4) . ?
C00R C02U 1.394(4) . ?
C00S C014 1.393(4) . ?
C00S C03G 1.510(3) . ?
C00T C00Y 1.450(4) . ?
C00T C02G 1.396(4) . ?
C00T C039 1.445(4) . ?
C00U C015 1.372(4) . ?
C00U C01N 1.446(4) . ?
C00U C03N 1.480(3) . ?
C00V C03N 1.487(3) . ?
C00V C03U 1.433(4) . ?
C00W C028 1.456(4) . ?
C00W C02S 1.438(4) . ?
C00X C01O 1.511(3) . ?
C00X C01Y 1.406(4) . ?
C00X C02E 1.385(4) . ?
C00Y C02F 1.447(4) . ?
C00Z C02Q 1.398(4) . ?
C010 C039 1.388(4) . ?
C010 C03B 1.451(4) . ?
C011 C012 1.441(4) . ?
C011 C016 1.387(4) . ?
C011 C01Q 1.488(3) . ?
C012 C01L 1.393(4) . ?
C013 C01P 1.446(4) . ?
C013 C01V 1.399(4) . ?
C013 C038 1.449(4) . ?
C014 H014 0.9300 . ?
C014 C017 1.380(4) . ?
C015 C01H 1.476(4) . ?
C015 C034 1.455(4) . ?
C016 C01C 1.468(4) . ?
C017 H017 0.9300 . ?
C017 C02Y 1.385(4) . ?
C018 C029 1.451(4) . ?
C019 C01U 1.433(4) . ?
C019 C02V 1.463(4) . ?
C01A C01D 1.452(4) . ?
C01A C01I 1.391(4) . ?
C01B C01R 1.456(4) . ?
C01B C03P 1.388(4) . ?
C01C C02U 1.450(3) . ?
C01D C01R 1.445(4) . ?
C01D C023 1.392(4) . ?
C01E C01X 1.456(4) . ?
C01E C022 1.392(4) . ?
C01F C01M 1.448(4) . ?
C01F C022 1.443(4) . ?
C01F C02H 1.404(4) . ?
C01G C01L 1.453(4) . ?
C01G C021 1.451(4) . ?
C01G C02V 1.385(4) . ?
C01I C02P 1.442(4) . ?
C01I C036 1.450(4) . ?
C01J C01S 1.451(4) . ?
C01J C02B 1.381(4) . ?
C01J C033 1.449(4) . ?
C01K C02N 1.443(4) . ?
C01K C02T 1.432(4) . ?
C01K C03U 1.398(4) . ?
C01L C03Q 1.440(4) . ?
C01M C01U 1.386(4) . ?
C01N C03R 1.386(4) . ?
C01N C03U 1.443(4) . ?
C01O C01Q 1.516(3) . ?
C01O C024 1.492(3) . ?
C01O C03C 1.517(3) . ?
C01P C023 1.452(4) . ?
C01P C036 1.385(4) . ?
C01Q C03C 1.614(3) . ?
C01R C02Z 1.393(4) . ?
C01S C02X 1.387(4) . ?
C01S C03E 1.447(4) . ?
C01T C034 1.389(4) . ?
C01T C036 1.456(4) . ?
C01T C03R 1.442(4) . ?
C01U C03Z 1.456(4) . ?
C01V C034 1.436(4) . ?
C01W C023 1.454(4) . ?
C01W C02M 1.388(4) . ?
C01W C038 1.448(4) . ?
C01X C032 1.452(4) . ?
C01X C03V 1.380(4) . ?
C01Y H01Y 0.9300 . ?
C01Y C03H 1.359(4) . ?
C01Z H01Z 0.9300 . ?
C01Z C02Y 1.391(4) . ?
C020 C025 1.443(4) . ?
C020 C02A 1.450(4) . ?
C020 C02J 1.394(4) . ?
C021 C02B 1.454(4) . ?
C021 C03D 1.395(4) . ?
C024 C03K 1.373(4) . ?
C025 C031 1.446(4) . ?
C025 C03W 1.395(4) . ?
C026 C02D 1.442(4) . ?
C026 C02N 1.450(4) . ?
C027 C02F 1.450(4) . ?
C027 C039 1.461(4) . ?
C027 C03J 1.382(4) . ?
C028 C035 1.442(4) . ?
C028 C038 1.391(4) . ?
C029 C02O 1.383(4) . ?
C02B C03Q 1.454(4) . ?
C02C C02D 1.394(4) . ?
C02C C03P 1.451(4) . ?
C02C C03W 1.442(4) . ?
C02D C02T 1.458(4) . ?
C02E H02E 0.9300 . ?
C02E C03A 1.386(4) . ?
C02F C032 1.396(4) . ?
C02G C033 1.448(4) . ?
C02G C03E 1.457(4) . ?
C02H C02W 1.446(4) . ?
C02H C03V 1.448(4) . ?
C02I C02Q 1.446(4) . ?
C02I C037 1.389(4) . ?
C02I C03Y 1.455(4) . ?
C02J C02Q 1.439(4) . ?
C02J C03O 1.458(4) . ?
C02K C02V 1.449(4) . ?
C02K C03F 1.395(4) . ?
C02K C03Z 1.446(4) . ?
C02L C02Z 1.440(4) . ?
C02L C030 1.452(4) . ?
C02L C03X 1.393(4) . ?
C02M C02Z 1.444(4) . ?
C02M C03M 1.455(4) . ?
C02N C02P 1.390(4) . ?
C02O C032 1.446(4) . ?
C02P C03R 1.457(4) . ?
C02R C03E 1.384(4) . ?
C02S C037 1.449(4) . ?
C02T C031 1.393(4) . ?
C02U C02X 1.448(4) . ?
C02W C03L 1.450(4) . ?
C02W C03Z 1.389(4) . ?
C030 C03M 1.440(4) . ?
C030 C03Y 1.390(4) . ?
C035 C037 1.444(4) . ?
C035 C03M 1.402(4) . ?
C03A H03A 0.9300 . ?
C03B C03F 1.444(4) . ?
C03B C03L 1.395(4) . ?
C03D C03F 1.451(4) . ?
C03G C03N 1.529(3) . ?
C03G C03S 1.494(3) . ?
C03H H03H 0.9300 . ?
C03I C03O 1.383(4) . ?
C03I C03W 1.455(4) . ?
C03I C03X 1.448(4) . ?
C03J C03L 1.452(4) . ?
C03J C03V 1.451(4) . ?
C03K H03K 0.9300 . ?
C03K C042 1.413(4) . ?
C03O C03Y 1.456(4) . ?
C03P C03X 1.449(4) . ?
C03T H03T 0.9300 . ?
C03T C041 1.351(4) . ?
C040 H04A 0.9600 . ?
C040 H04B 0.9600 . ?
C040 H04C 0.9600 . ?
C041 H041 0.9300 . ?
C042 H042 0.9300 . ?
C042 C043 1.364(5) . ?
C043 H043 0.9300 . ?
C044 H04D 0.9600 . ?
C044 H04E 0.9600 . ?
C044 H04F 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
C043 S01 C024 92.12(14) . . ?
C041 S02 C03S 93.10(13) . . ?
C02Y O003 C044 117.7(2) . . ?
C00O O004 C040 118.2(2) . . ?
C03S C005 H005 127.0 . . ?
C03S C005 C03T 106.0(2) . . ?
C03T C005 H005 127.0 . . ?
C00H C006 C00J 119.2(2) . . ?
C00H C006 C01Q 123.3(2) . . ?
C00J C006 C01Q 108.6(2) . . ?
C00C C007 C00N 108.2(2) . . ?
C018 C007 C00C 121.0(2) . . ?
C018 C007 C00N 119.9(2) . . ?
C00B C008 C03G 125.7(2) . . ?
C00B C008 C03N 114.80(19) . . ?
C00I C008 C00B 104.82(19) . . ?
C00I C008 C03G 127.4(2) . . ?
C00I C008 C03N 115.5(2) . . ?
C03G C008 C03N 58.14(15) . . ?
C00W C009 C01H 121.0(2) . . ?
C00W C009 C01V 119.6(2) . . ?
C01H C009 C01V 108.2(2) . . ?
C00F C00A C00H 120.6(2) . . ?
C00F C00A C022 119.9(2) . . ?
C022 C00A C00H 107.6(2) . . ?
C00G C00B C008 108.4(2) . . ?
C01H C00B C008 123.5(2) . . ?
C01H C00B C00G 119.1(2) . . ?
C007 C00C C03C 108.3(2) . . ?
C01C C00C C007 119.3(2) . . ?
C01C C00C C03C 123.2(2) . . ?
C00N C00D C01E 119.6(2) . . ?
C00N C00D C02O 119.8(2) . . ?
C01E C00D C02O 108.8(2) . . ?
C016 C00E C02X 108.7(2) . . ?
C03Q C00E C016 120.9(2) . . ?
C03Q C00E C02X 119.3(2) . . ?
C00A C00F C00N 119.9(2) . . ?
C00A C00F C03C 123.2(2) . . ?
C00N C00F C03C 108.3(2) . . ?
C00B C00G C00Z 108.2(2) . . ?
C02S C00G C00B 121.4(2) . . ?
C02S C00G C00Z 120.0(2) . . ?
C006 C00H C00A 121.1(2) . . ?
C006 C00H C01M 119.8(2) . . ?
C01M C00H C00A 107.5(2) . . ?
C00Z C00I C008 108.5(2) . . ?
C02A C00I C008 123.5(2) . . ?
C02A C00I C00Z 119.3(2) . . ?
C006 C00J C012 108.2(2) . . ?
C019 C00J C006 121.2(2) . . ?
C019 C00J C012 120.1(2) . . ?
C00Y C00K C029 120.1(2) . . ?
C00Y C00K C02R 119.9(2) . . ?
C029 C00K C02R 107.9(2) . . ?
C00S C00L H00L 119.3 . . ?
C01Z C00L H00L 119.3 . . ?
C01Z C00L C00S 121.3(2) . . ?
C01A C00M C01B 107.9(2) . . ?
C026 C00M C01A 120.1(2) . . ?
C026 C00M C01B 120.1(2) . . ?
C00D C00N C007 119.9(2) . . ?
C00D C00N C00F 120.6(2) . . ?
C00F C00N C007 108.8(2) . . ?
O004 C00O C03A 124.2(2) . . ?
O004 C00O C03H 115.9(2) . . ?
C03A C00O C03H 119.9(2) . . ?
C033 C00P C010 119.9(2) . . ?
C033 C00P C03D 119.8(2) . . ?
C03D C00P C010 107.9(2) . . ?
C00V C00Q C02A 121.1(2) . . ?
C00V C00Q C031 119.7(2) . . ?
C031 C00Q C02A 107.2(2) . . ?
C018 C00R C02R 108.3(2) . . ?
C02U C00R C018 119.2(2) . . ?
C02U C00R C02R 120.4(2) . . ?
C00L C00S C03G 120.6(2) . . ?
C014 C00S C00L 118.1(2) . . ?
C014 C00S C03G 121.2(2) . . ?
C02G C00T C00Y 119.5(2) . . ?
C02G C00T C039 119.7(2) . . ?
C039 C00T C00Y 108.6(2) . . ?
C015 C00U C01N 119.5(2) . . ?
C015 C00U C03N 123.6(2) . . ?
C01N C00U C03N 108.0(2) . . ?
C00Q C00V C03N 123.2(2) . . ?
C00Q C00V C03U 119.5(2) . . ?
C03U C00V C03N 108.1(2) . . ?
C009 C00W C028 120.4(2) . . ?
C009 C00W C02S 119.3(2) . . ?
C02S C00W C028 107.6(2) . . ?
C01Y C00X C01O 120.6(2) . . ?
C02E C00X C01O 121.1(2) . . ?
C02E C00X C01Y 118.2(2) . . ?
C00K C00Y C00T 120.5(2) . . ?
C00K C00Y C02F 119.8(2) . . ?
C02F C00Y C00T 107.4(2) . . ?
C00I C00Z C00G 108.7(2) . . ?
C02Q C00Z C00G 119.9(2) . . ?
C02Q C00Z C00I 121.3(2) . . ?
C00P C010 C03B 107.9(2) . . ?
C039 C010 C00P 119.9(2) . . ?
C039 C010 C03B 120.4(2) . . ?
C012 C011 C01Q 108.3(2) . . ?
C016 C011 C012 119.2(2) . . ?
C016 C011 C01Q 123.4(2) . . ?
C011 C012 C00J 108.6(2) . . ?
C01L C012 C00J 120.1(2) . . ?
C01L C012 C011 121.1(2) . . ?
C01P C013 C038 108.3(2) . . ?
C01V C013 C01P 119.6(2) . . ?
C01V C013 C038 120.4(2) . . ?
C00S C014 H014 119.5 . . ?
C017 C014 C00S 121.0(2) . . ?
C017 C014 H014 119.5 . . ?
C00U C015 C01H 120.9(2) . . ?
C00U C015 C034 120.0(2) . . ?
C034 C015 C01H 107.3(2) . . ?
C00E C016 C01C 107.8(2) . . ?
C011 C016 C00E 120.0(2) . . ?
C011 C016 C01C 120.6(2) . . ?
C014 C017 H017 119.9 . . ?
C014 C017 C02Y 120.2(2) . . ?
C02Y C017 H017 119.9 . . ?
C007 C018 C00R 119.9(2) . . ?
C007 C018 C029 120.2(2) . . ?
C00R C018 C029 108.0(2) . . ?
C00J C019 C01U 119.3(2) . . ?
C00J C019 C02V 119.9(2) . . ?
C01U C019 C02V 108.3(2) . . ?
C00M C01A C01D 108.2(2) . . ?
C01I C01A C00M 119.9(2) . . ?
C01I C01A C01D 119.6(2) . . ?
C00M C01B C01R 108.0(2) . . ?
C03P C01B C00M 120.1(2) . . ?
C03P C01B C01R 119.8(2) . . ?
C00C C01C C016 121.3(2) . . ?
C00C C01C C02U 119.9(2) . . ?
C02U C01C C016 107.2(2) . . ?
C01R C01D C01A 108.0(2) . . ?
C023 C01D C01A 120.5(2) . . ?
C023 C01D C01R 119.9(2) . . ?
C00D C01E C01X 107.6(2) . . ?
C022 C01E C00D 119.7(2) . . ?
C022 C01E C01X 119.9(2) . . ?
C022 C01F C01M 108.3(2) . . ?
C02H C01F C01M 119.4(2) . . ?
C02H C01F C022 120.3(2) . . ?
C021 C01G C01L 107.6(2) . . ?
C02V C01G C01L 120.4(2) . . ?
C02V C01G C021 120.2(2) . . ?
C009 C01H C015 107.6(2) . . ?
C00B C01H C009 119.9(2) . . ?
C00B C01H C015 120.7(2) . . ?
C01A C01I C02P 120.0(2) . . ?
C01A C01I C036 120.0(2) . . ?
C02P C01I C036 108.4(2) . . ?
C02B C01J C01S 120.4(2) . . ?
C02B C01J C033 120.3(2) . . ?
C033 C01J C01S 107.9(2) . . ?
C02T C01K C02N 108.7(2) . . ?
C03U C01K C02N 120.0(2) . . ?
C03U C01K C02T 119.3(2) . . ?
C012 C01L C01G 119.8(2) . . ?
C012 C01L C03Q 119.7(2) . . ?
C03Q C01L C01G 108.5(2) . . ?
C01F C01M C00H 108.2(2) . . ?
C01U C01M C00H 120.5(2) . . ?
C01U C01M C01F 120.5(2) . . ?
C03R C01N C00U 121.1(2) . . ?
C03R C01N C03U 120.0(2) . . ?
C03U C01N C00U 108.3(2) . . ?
C00X C01O C01Q 115.4(2) . . ?
C00X C01O C03C 116.0(2) . . ?
C01Q C01O C03C 64.30(15) . . ?
C024 C01O C00X 115.8(2) . . ?
C024 C01O C01Q 118.4(2) . . ?
C024 C01O C03C 117.1(2) . . ?
C013 C01P C023 107.7(2) . . ?
C036 C01P C013 120.1(2) . . ?
C036 C01P C023 120.2(2) . . ?
C006 C01Q C011 105.0(2) . . ?
C006 C01Q C01O 125.2(2) . . ?
C006 C01Q C03C 115.12(19) . . ?
C011 C01Q C01O 127.7(2) . . ?
C011 C01Q C03C 115.5(2) . . ?
C01O C01Q C03C 57.86(15) . . ?
C01D C01R C01B 108.0(2) . . ?
C02Z C01R C01B 119.7(2) . . ?
C02Z C01R C01D 120.3(2) . . ?
C02X C01S C01J 119.6(2) . . ?
C02X C01S C03E 120.0(2) . . ?
C03E C01S C01J 108.3(2) . . ?
C034 C01T C036 119.5(2) . . ?
C034 C01T C03R 119.9(2) . . ?
C03R C01T C036 108.0(2) . . ?
C019 C01U C03Z 108.0(2) . . ?
C01M C01U C019 119.9(2) . . ?
C01M C01U C03Z 120.2(2) . . ?
C013 C01V C009 119.8(2) . . ?
C013 C01V C034 120.2(2) . . ?
C034 C01V C009 108.5(2) . . ?
C02M C01W C023 119.6(2) . . ?
C02M C01W C038 120.4(2) . . ?
C038 C01W C023 107.7(2) . . ?
C032 C01X C01E 107.9(2) . . ?
C03V C01X C01E 120.4(2) . . ?
C03V C01X C032 120.3(2) . . ?
C00X C01Y H01Y 119.6 . . ?
C03H C01Y C00X 120.8(2) . . ?
C03H C01Y H01Y 119.6 . . ?
C00L C01Z H01Z 120.4 . . ?
C00L C01Z C02Y 119.2(2) . . ?
C02Y C01Z H01Z 120.4 . . ?
C025 C020 C02A 108.2(2) . . ?
C02J C020 C025 120.1(2) . . ?
C02J C020 C02A 120.6(2) . . ?
C01G C021 C02B 108.2(2) . . ?
C03D C021 C01G 119.7(2) . . ?
C03D C021 C02B 119.3(2) . . ?
C01E C022 C00A 120.3(2) . . ?
C01E C022 C01F 119.7(2) . . ?
C01F C022 C00A 108.5(2) . . ?
C01D C023 C01P 119.4(2) . . ?
C01D C023 C01W 120.0(2) . . ?
C01P C023 C01W 108.2(2) . . ?
C01O C024 S01 120.23(19) . . ?
C03K C024 S01 110.2(2) . . ?
C03K C024 C01O 129.6(2) . . ?
C020 C025 C031 108.5(2) . . ?
C03W C025 C020 120.1(2) . . ?
C03W C025 C031 119.9(2) . . ?
C00M C026 C02D 119.8(2) . . ?
C00M C026 C02N 119.9(2) . . ?
C02D C026 C02N 107.9(2) . . ?
C02F C027 C039 107.2(2) . . ?
C03J C027 C02F 120.4(2) . . ?
C03J C027 C039 120.1(2) . . ?
C035 C028 C00W 108.0(2) . . ?
C038 C028 C00W 120.0(2) . . ?
C038 C028 C035 119.8(2) . . ?
C00K C029 C018 108.0(2) . . ?
C02O C029 C00K 120.3(2) . . ?
C02O C029 C018 119.7(2) . . ?
C00I C02A C00Q 120.6(2) . . ?
C00I C02A C020 119.9(2) . . ?
C020 C02A C00Q 107.8(2) . . ?
C01J C02B C021 120.2(2) . . ?
C01J C02B C03Q 120.0(2) . . ?
C021 C02B C03Q 107.6(2) . . ?
C02D C02C C03P 119.7(2) . . ?
C02D C02C C03W 120.1(2) . . ?
C03W C02C C03P 108.2(2) . . ?
C026 C02D C02T 108.0(2) . . ?
C02C C02D C026 120.4(2) . . ?
C02C C02D C02T 119.5(2) . . ?
C00X C02E H02E 119.4 . . ?
C00X C02E C03A 121.2(2) . . ?
C03A C02E H02E 119.4 . . ?
C00Y C02F C027 108.9(2) . . ?
C032 C02F C00Y 120.0(2) . . ?
C032 C02F C027 119.4(2) . . ?
C00T C02G C033 120.0(2) . . ?
C00T C02G C03E 120.0(2) . . ?
C033 C02G C03E 108.0(2) . . ?
C01F C02H C02W 119.9(2) . . ?
C01F C02H C03V 119.7(2) . . ?
C02W C02H C03V 108.1(2) . . ?
C02Q C02I C03Y 107.8(2) . . ?
C037 C02I C02Q 120.3(2) . . ?
C037 C02I C03Y 119.3(2) . . ?
C020 C02J C02Q 119.6(2) . . ?
C020 C02J C03O 119.7(2) . . ?
C02Q C02J C03O 108.0(2) . . ?
C03F C02K C02V 119.7(2) . . ?
C03F C02K C03Z 120.0(2) . . ?
C03Z C02K C02V 108.1(2) . . ?
C02Z C02L C030 107.9(2) . . ?
C03X C02L C02Z 120.1(2) . . ?
C03X C02L C030 119.8(2) . . ?
C01W C02M C02Z 120.7(2) . . ?
C01W C02M C03M 119.9(2) . . ?
C02Z C02M C03M 107.7(2) . . ?
C01K C02N C026 107.8(2) . . ?
C02P C02N C01K 120.2(2) . . ?
C02P C02N C026 119.8(2) . . ?
C029 C02O C00D 120.5(2) . . ?
C029 C02O C032 119.9(2) . . ?
C032 C02O C00D 107.7(2) . . ?
C01I C02P C03R 107.8(2) . . ?
C02N C02P C01I 120.3(2) . . ?
C02N C02P C03R 119.5(2) . . ?
C00Z C02Q C02I 119.9(2) . . ?
C00Z C02Q C02J 119.3(2) . . ?
C02J C02Q C02I 108.7(2) . . ?
C00R C02R C00K 107.8(2) . . ?
C03E C02R C00K 120.2(2) . . ?
C03E C02R C00R 119.9(2) . . ?
C00G C02S C00W 119.2(2) . . ?
C00G C02S C037 120.1(2) . . ?
C00W C02S C037 108.6(2) . . ?
C01K C02T C02D 107.7(2) . . ?
C031 C02T C01K 119.9(2) . . ?
C031 C02T C02D 120.3(2) . . ?
C00R C02U C01C 120.7(2) . . ?
C00R C02U C02X 119.2(2) . . ?
C02X C02U C01C 108.8(2) . . ?
C01G C02V C019 119.7(2) . . ?
C01G C02V C02K 120.4(2) . . ?
C02K C02V C019 107.5(2) . . ?
C02H C02W C03L 108.0(2) . . ?
C03Z C02W C02H 120.6(2) . . ?
C03Z C02W C03L 119.9(2) . . ?
C01S C02X C00E 120.7(2) . . ?
C01S C02X C02U 120.4(2) . . ?
C02U C02X C00E 107.5(2) . . ?
O003 C02Y C017 115.5(2) . . ?
O003 C02Y C01Z 124.4(2) . . ?
C017 C02Y C01Z 120.2(2) . . ?
C01R C02Z C02L 120.3(2) . . ?
C01R C02Z C02M 119.5(2) . . ?
C02L C02Z C02M 108.4(2) . . ?
C03M C030 C02L 108.1(2) . . ?
C03Y C030 C02L 120.0(2) . . ?
C03Y C030 C03M 119.8(2) . . ?
C025 C031 C00Q 108.2(2) . . ?
C02T C031 C00Q 120.3(2) . . ?
C02T C031 C025 119.8(2) . . ?
C02F C032 C01X 119.9(2) . . ?
C02F C032 C02O 119.8(2) . . ?
C02O C032 C01X 108.1(2) . . ?
C00P C033 C01J 119.9(2) . . ?
C00P C033 C02G 120.0(2) . . ?
C01J C033 C02G 108.1(2) . . ?
C01T C034 C015 120.1(2) . . ?
C01T C034 C01V 120.3(2) . . ?
C01V C034 C015 108.4(2) . . ?
C028 C035 C037 108.3(2) . . ?
C03M C035 C028 120.6(2) . . ?
C03M C035 C037 119.2(2) . . ?
C01I C036 C01T 107.7(2) . . ?
C01P C036 C01I 120.3(2) . . ?
C01P C036 C01T 120.2(2) . . ?
C02I C037 C02S 119.8(2) . . ?
C02I C037 C035 120.8(2) . . ?
C035 C037 C02S 107.6(2) . . ?
C013 C038 C01W 108.1(2) . . ?
C028 C038 C013 119.7(2) . . ?
C028 C038 C01W 120.0(2) . . ?
C00T C039 C027 107.9(2) . . ?
C010 C039 C00T 120.5(2) . . ?
C010 C039 C027 119.6(2) . . ?
C00O C03A H03A 120.3 . . ?
C02E C03A C00O 119.4(2) . . ?
C02E C03A H03A 120.3 . . ?
C03F C03B C010 108.1(2) . . ?
C03L C03B C010 119.6(2) . . ?
C03L C03B C03F 120.3(2) . . ?
C00C C03C C01O 127.2(2) . . ?
C00C C03C C01Q 115.30(19) . . ?
C00F C03C C00C 105.1(2) . . ?
C00F C03C C01O 125.5(2) . . ?
C00F C03C C01Q 115.7(2) . . ?
C01O C03C C01Q 57.84(15) . . ?
C00P C03D C03F 108.3(2) . . ?
C021 C03D C00P 120.6(2) . . ?
C021 C03D C03F 120.0(2) . . ?
C01S C03E C02G 107.7(2) . . ?
C02R C03E C01S 120.1(2) . . ?
C02R C03E C02G 119.9(2) . . ?
C02K C03F C03B 119.8(2) . . ?
C02K C03F C03D 120.0(2) . . ?
C03B C03F C03D 107.7(2) . . ?
C008 C03G C03N 63.93(15) . . ?
C00S C03G C008 117.0(2) . . ?
C00S C03G C03N 116.9(2) . . ?
C03S C03G C008 117.9(2) . . ?
C03S C03G C00S 115.9(2) . . ?
C03S C03G C03N 115.1(2) . . ?
C00O C03H H03H 119.8 . . ?
C01Y C03H C00O 120.4(2) . . ?
C01Y C03H H03H 119.8 . . ?
C03O C03I C03W 120.0(2) . . ?
C03O C03I C03X 120.3(2) . . ?
C03X C03I C03W 107.7(2) . . ?
C027 C03J C03L 120.1(2) . . ?
C027 C03J C03V 120.2(2) . . ?
C03V C03J C03L 107.6(2) . . ?
C024 C03K H03K 123.3 . . ?
C024 C03K C042 113.5(3) . . ?
C042 C03K H03K 123.3 . . ?
C02W C03L C03J 108.2(2) . . ?
C03B C03L C02W 119.8(2) . . ?
C03B C03L C03J 120.1(2) . . ?
C030 C03M C02M 108.0(2) . . ?
C035 C03M C02M 119.2(2) . . ?
C035 C03M C030 120.6(2) . . ?
C00U C03N C008 115.7(2) . . ?
C00U C03N C00V 105.4(2) . . ?
C00U C03N C03G 125.9(2) . . ?
C00V C03N C008 115.2(2) . . ?
C00V C03N C03G 126.4(2) . . ?
C03G C03N C008 57.93(15) . . ?
C03I C03O C02J 120.2(2) . . ?
C03I C03O C03Y 119.9(2) . . ?
C03Y C03O C02J 107.7(2) . . ?
C01B C03P C02C 119.9(2) . . ?
C01B C03P C03X 120.2(2) . . ?
C02C C03P C03X 107.7(2) . . ?
C00E C03Q C01L 119.2(2) . . ?
C00E C03Q C02B 120.1(2) . . ?
C01L C03Q C02B 108.2(2) . . ?
C01N C03R C01T 119.2(2) . . ?
C01N C03R C02P 120.2(2) . . ?
C01T C03R C02P 108.1(2) . . ?
C005 C03S S02 112.62(17) . . ?
C005 C03S C03G 127.9(2) . . ?
C03G C03S S02 119.41(19) . . ?
C005 C03T H03T 122.2 . . ?
C041 C03T C005 115.6(2) . . ?
C041 C03T H03T 122.2 . . ?
C00V C03U C01N 108.8(2) . . ?
C01K C03U C00V 121.3(2) . . ?
C01K C03U C01N 120.0(2) . . ?
C01X C03V C02H 120.0(2) . . ?
C01X C03V C03J 119.8(2) . . ?
C02H C03V C03J 108.2(2) . . ?
C025 C03W C02C 120.4(2) . . ?
C025 C03W C03I 119.9(2) . . ?
C02C C03W C03I 108.1(2) . . ?
C02L C03X C03I 120.0(2) . . ?
C02L C03X C03P 119.9(2) . . ?
C03I C03X C03P 108.2(2) . . ?
C02I C03Y C03O 107.9(2) . . ?
C030 C03Y C02I 120.4(2) . . ?
C030 C03Y C03O 119.9(2) . . ?
C02K C03Z C01U 108.0(2) . . ?
C02W C03Z C01U 119.5(2) . . ?
C02W C03Z C02K 120.2(2) . . ?
O004 C040 H04A 109.5 . . ?
O004 C040 H04B 109.5 . . ?
O004 C040 H04C 109.5 . . ?
H04A C040 H04B 109.5 . . ?
H04A C040 H04C 109.5 . . ?
H04B C040 H04C 109.5 . . ?
S02 C041 H041 123.7 . . ?
C03T C041 S02 112.5(2) . . ?
C03T C041 H041 123.7 . . ?
C03K C042 H042 124.1 . . ?
C043 C042 C03K 111.8(3) . . ?
C043 C042 H042 124.1 . . ?
S01 C043 H043 123.8 . . ?
C042 C043 S01 112.4(2) . . ?
C042 C043 H043 123.8 . . ?
O003 C044 H04D 109.5 . . ?
O003 C044 H04E 109.5 . . ?
O003 C044 H04F 109.5 . . ?
H04D C044 H04E 109.5 . . ?
H04D C044 H04F 109.5 . . ?
H04E C044 H04F 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
