# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_mo_h4ttftbgxy20200826_0ma_a_sqd_pl_sq
_database_code_depnum_ccdc_archive 'CCDC 2077900'
loop_
_audit_author_name
_audit_author_address
'Xiang-Yu Gao'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2021-04-15 deposited with the CCDC.	2021-06-07 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_mo_h4ttftbgxy20200826_0ma_a_sqd_pl_sq 
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The diffractions at the high angle are too weak to be allowed for stucture determination.
;
_vrf_PLAT084_mo_h4ttftbgxy20200826_0ma_a_sqd_pl_sq 
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.43 Report
RESPONSE: The diffractions at the high angle are too weak to be allowed for stucture determination.
;
# Added during the CSD deposition process: Thursday 15 April 2021 03:24 PM
# end Validation Reply Form

_audit_creation_date             2020-10-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        PFC-77
_chemical_formula_moiety         'C17 H10 O4 S2'
_chemical_formula_sum            'C17 H10 O4 S2'
_chemical_formula_weight         342.37
_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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.778(3)
_cell_length_b                   13.713(7)
_cell_length_c                   16.811(8)
_cell_angle_alpha                81.532(19)
_cell_angle_beta                 81.28(2)
_cell_angle_gamma                86.70(2)
_cell_volume                     1301.4(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3602
_cell_measurement_temperature    140.15
_cell_measurement_theta_max      25.89
_cell_measurement_theta_min      2.48
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.214
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3317
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1370 before and 0.0928 after correction.
The Ratio of minimum to maximum transmission is 0.4449.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    0.874
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0772
_diffrn_reflns_av_unetI/netI     0.1183
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8974
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        22.723
_diffrn_reflns_theta_max         22.723
_diffrn_reflns_theta_min         3.006
_diffrn_ambient_temperature      140.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1953
_reflns_number_total             3487
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.725
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.395
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         3487
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1810
_refine_ls_R_factor_gt           0.1420
_refine_ls_restrained_S_all      1.395
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4046
_refine_ls_wR_factor_ref         0.4283
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 H4a-O3_$1
 1.775 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C11) = Uanis(C12) = Uanis(C14) = Uanis(C13) = Uanis(C15) = Uanis(C16)
Uanis(S1) = Uanis(S2) = Uanis(C10) = Uanis(C8) = Uanis(C9)
Uanis(C2) = Uanis(C5) = Uanis(C6) = Uanis(C7) = Uanis(C3) = Uanis(C4)
Uanis(O3) = Uanis(O4) = Uanis(C17)
4.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C12(H12), C3(H3), C4(H4), C14(H14), C13(H13), C15(H15)
4.b Tetrahedral OH refined with riding coordinates:
 O4(H4a)
4.c Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_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
S1 S 0.0316(4) 0.93606(16) 0.62466(15) 0.0734(9) Uani 1 1 d . . . . .
S2 S 0.3219(4) 0.91391(17) 0.46828(16) 0.0734(9) Uani 1 1 d . . . . .
O2 O 1.2601(13) 0.5140(5) 0.5636(5) 0.092(2) Uani 1 1 d . . . . .
O1 O 1.3662(14) 0.6023(5) 0.4433(5) 0.097(2) Uani 1 1 d . . . . .
H1 H 1.488976 0.567058 0.446760 0.146 Uiso 1 1 calc GR . . . .
C10 C 0.2601(15) 0.8499(7) 0.6272(6) 0.0734(9) Uani 1 1 d . . . . .
C11 C 0.2892(16) 0.7950(10) 0.7069(8) 0.119(2) Uani 1 1 d . . . . .
C2 C 1.0094(18) 0.6461(7) 0.5179(7) 0.0798(14) Uani 1 1 d . . . . .
C5 C 0.9675(18) 0.7275(7) 0.4600(7) 0.0798(14) Uani 1 1 d . . . . .
H5 H 1.078053 0.741539 0.412288 0.096 Uiso 1 1 calc R . . . .
C8 C 0.4004(15) 0.8358(7) 0.5554(6) 0.0734(9) Uani 1 1 d . . . . .
C6 C 0.7788(17) 0.7846(7) 0.4707(7) 0.0798(14) Uani 1 1 d . . . . .
H6 H 0.757299 0.838750 0.429942 0.096 Uiso 1 1 calc R . . . .
C1 C 1.216(2) 0.5807(7) 0.5090(8) 0.085(3) Uani 1 1 d . . . . .
C9 C 0.0796(15) 0.9640(7) 0.5178(6) 0.0734(9) Uani 1 1 d . . . . .
C7 C 0.6038(17) 0.7692(7) 0.5406(7) 0.0798(14) Uani 1 1 d . . . . .
C12 C 0.4793(16) 0.8088(9) 0.7441(7) 0.119(2) Uani 1 1 d . . . . .
H12 H 0.579857 0.862253 0.724550 0.142 Uiso 1 1 calc R . . . .
C3 C 0.8329(17) 0.6228(7) 0.5821(6) 0.0798(14) Uani 1 1 d . . . . .
H3 H 0.850968 0.564516 0.619176 0.096 Uiso 1 1 calc R . . . .
C4 C 0.6299(18) 0.6814(7) 0.5945(7) 0.0798(14) Uani 1 1 d . . . . .
H4 H 0.510378 0.662653 0.638612 0.096 Uiso 1 1 calc R . . . .
C14 C 0.1251(16) 0.7256(9) 0.7470(7) 0.119(2) Uani 1 1 d . . . . .
H14 H -0.014686 0.719298 0.725114 0.142 Uiso 1 1 calc R . . . .
C13 C 0.5177(17) 0.7415(10) 0.8113(8) 0.119(2) Uani 1 1 d . . . . .
H13 H 0.657644 0.744520 0.833958 0.142 Uiso 1 1 calc R . . . .
C15 C 0.1651(17) 0.6665(10) 0.8177(7) 0.119(2) Uani 1 1 d . . . . .
H15 H 0.048263 0.622813 0.845522 0.142 Uiso 1 1 calc R . . . .
O3 O 0.6065(14) 0.5992(11) 0.9408(7) 0.251(7) Uani 1 1 d D . . . .
O4 O 0.2537(14) 0.5422(11) 0.9510(7) 0.251(7) Uani 1 1 d . . . . .
H4A H 0.308652 0.501687 0.986540 0.376 Uiso 1 1 calc DR . . . .
C16 C 0.3589(17) 0.6696(10) 0.8467(8) 0.119(2) Uani 1 1 d . . . . .
C17 C 0.407(2) 0.5994(18) 0.9165(12) 0.251(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C10 1.721(9) . ?
S1 C9 1.764(10) . ?
S2 C8 1.783(8) . ?
S2 C9 1.682(11) . ?
O2 C1 1.241(11) . ?
O1 H1 0.8400 . ?
O1 C1 1.306(13) . ?
C10 C11 1.465(13) . ?
C10 C8 1.381(14) . ?
C11 C12 1.379(14) . ?
C11 C14 1.408(13) . ?
C2 C5 1.405(12) . ?
C2 C1 1.454(14) . ?
C2 C3 1.381(14) . ?
C5 H5 0.9500 . ?
C5 C6 1.310(14) . ?
C8 C7 1.460(14) . ?
C6 H6 0.9500 . ?
C6 C7 1.428(14) . ?
C9 C9 1.437(16) 2_576 ?
C7 C4 1.411(12) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(12) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(13) . ?
C4 H4 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.378(13) . ?
C13 H13 0.9500 . ?
C13 C16 1.390(13) . ?
C15 H15 0.9500 . ?
C15 C16 1.293(13) . ?
O3 C17 1.279(14) . ?
O4 H4A 0.8400 . ?
O4 C17 1.236(14) . ?
C16 C17 1.455(13) . ?

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
C10 S1 C9 93.7(5) . . ?
C9 S2 C8 95.5(5) . . ?
C1 O1 H1 109.5 . . ?
C11 C10 S1 116.7(9) . . ?
C8 C10 S1 118.9(6) . . ?
C8 C10 C11 124.4(9) . . ?
C12 C11 C10 121.0(8) . . ?
C12 C11 C14 118.2(9) . . ?
C14 C11 C10 120.8(9) . . ?
C5 C2 C1 123.4(10) . . ?
C3 C2 C5 117.2(9) . . ?
C3 C2 C1 119.2(9) . . ?
C2 C5 H5 119.4 . . ?
C6 C5 C2 121.2(10) . . ?
C6 C5 H5 119.4 . . ?
C10 C8 S2 114.0(7) . . ?
C10 C8 C7 130.0(8) . . ?
C7 C8 S2 115.9(8) . . ?
C5 C6 H6 118.4 . . ?
C5 C6 C7 123.2(9) . . ?
C7 C6 H6 118.4 . . ?
O2 C1 O1 121.2(10) . . ?
O2 C1 C2 122.5(12) . . ?
O1 C1 C2 115.9(9) . . ?
S2 C9 S1 117.2(5) . . ?
C9 C9 S1 116.3(11) 2_576 . ?
C9 C9 S2 126.1(10) 2_576 . ?
C6 C7 C8 123.5(8) . . ?
C4 C7 C8 120.4(9) . . ?
C4 C7 C6 116.0(9) . . ?
C11 C12 H12 121.4 . . ?
C11 C12 C13 117.2(9) . . ?
C13 C12 H12 121.4 . . ?
C2 C3 H3 118.7 . . ?
C2 C3 C4 122.5(9) . . ?
C4 C3 H3 118.7 . . ?
C7 C4 H4 120.5 . . ?
C3 C4 C7 119.1(10) . . ?
C3 C4 H4 120.5 . . ?
C11 C14 H14 119.6 . . ?
C15 C14 C11 120.7(9) . . ?
C15 C14 H14 119.6 . . ?
C12 C13 H13 118.8 . . ?
C12 C13 C16 122.4(9) . . ?
C16 C13 H13 118.8 . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.1(9) . . ?
C16 C15 H15 119.4 . . ?
C17 O4 H4A 109.5 . . ?
C13 C16 C17 120.7(9) . . ?
C15 C16 C13 119.2(9) . . ?
C15 C16 C17 120.0(10) . . ?
O3 C17 C16 119.0(10) . . ?
O4 C17 O3 121.9(9) . . ?
O4 C17 C16 119.1(9) . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.053 0.000 0.000 660 12 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_original_sample_id HOF-H4TTFTB
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_THETM01_HOF-H4TTFTB         
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The diffractions at the high angle are too weak to be allowed for stucture determination.
;
####################################################################### 
# 
# 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_mo_h4ttftb10_0m
_database_code_depnum_ccdc_archive 'CCDC 2077923'
loop_
_audit_author_name
_audit_author_address
'Xiang-Yu Gao'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2021-04-15 deposited with the CCDC.	2021-06-07 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_mo_h4ttftb10_0m     
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: No better crystals can be obtained and the high-angle diffraction intensity is weak.
;
_vrf_PLAT084_mo_h4ttftb10_0m     
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.49 Report
RESPONSE: The diffractions at the high angle are too weak to be allowed for stucture determination.
;
_vrf_PLAT082_mo_h4ttftb10_0m     
;
PROBLEM: High R1 Value ..................................       0.17 Report
RESPONSE: The diffractions at the high angle are too weak to be allowed for stucture determination.
;
# Added during the CSD deposition process: Thursday 15 April 2021 03:58 PM
# end Validation Reply Form

_audit_creation_date             2021-04-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        PFC-77
_chemical_formula_moiety         'C34 H20 O8 S4'
_chemical_formula_sum            'C34 H20 O8 S4'
_chemical_formula_weight         684.74
_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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.4537(17)
_cell_length_b                   14.128(3)
_cell_length_c                   18.021(4)
_cell_angle_alpha                106.291(9)
_cell_angle_beta                 97.991(9)
_cell_angle_gamma                103.267(10)
_cell_volume                     1962.5(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3650
_cell_measurement_temperature    149.99
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.284
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.2832
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1847 before and 0.0897 after correction.
The Ratio of minimum to maximum transmission is 0.3798.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             704
_exptl_crystal_preparation       'immersed in CHCl3'
_exptl_crystal_recrystallization_method 'immersed in CHCl3'
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1757
_diffrn_reflns_av_unetI/netI     0.1751
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12077
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        20.816
_diffrn_reflns_theta_max         20.816
_diffrn_reflns_theta_min         2.413
_diffrn_ambient_temperature      149.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1794
_reflns_number_total             4074
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.713
_refine_diff_density_min         -0.744
_refine_diff_density_rms         0.169
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.442
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         4074
_refine_ls_number_restraints     50
_refine_ls_R_factor_all          0.2914
_refine_ls_R_factor_gt           0.1694
_refine_ls_restrained_S_all      1.439
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4085
_refine_ls_wR_factor_ref         0.4897
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Rigid bond restraints
 C00X, C012, C00R, C00W
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C00J \\sim C00E \\sim C00H \\sim C00L \\sim C00N \\sim C00D: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C00F) \\sim Ueq, Uanis(C00Q) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4.a Everything fixed:
 H007
4.b Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00C(H00C), C00E(H00E), C00J(H00J), C00K(H00K), C00L(H00L),
 C00N(H00N), C00P(H00P), C00Z(H00Z), C010(H010), C011(H011), C013(H013),
 C014(H014), C017(H017), C018(H018), C019(H019)
4.c Tetrahedral OH refined with riding coordinates:
 O00M(H00M), O00U(H00U)
4.d Idealised tetrahedral OH refined as rotating group:
 O008(H008)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.7820(5) 0.5499(4) 0.5040(3) 0.0479(17) Uani 1 1 d . . . . .
S002 S 0.5694(6) 0.5001(5) 0.3231(3) 0.0551(18) Uani 1 1 d . . . . .
S003 S 0.5952(6) 0.3427(5) 0.5046(3) 0.0551(18) Uani 1 1 d . . . . .
S004 S 0.3724(5) 0.2972(5) 0.3274(3) 0.0531(18) Uani 1 1 d . . . . .
O005 O 1.4318(15) 0.8191(11) 0.8986(9) 0.062(4) Uani 1 1 d . . . . .
O006 O -0.2530(15) 0.0271(12) -0.0744(8) 0.066(5) Uani 1 1 d . . . . .
O007 O -0.3304(16) -0.0360(12) 0.0192(8) 0.065(4) Uani 1 1 d . . . . .
H007 H -0.404560 -0.076760 -0.019860 0.098 Uiso 1 1 d . . . . .
O008 O 1.4863(18) 0.8947(14) 0.8078(9) 0.075(5) Uani 1 1 d . . . . .
H008 H 1.551103 0.940340 0.847983 0.113 Uiso 1 1 calc GR . . . .
C009 C 0.1971(19) 0.2463(14) 0.1717(10) 0.035(5) Uani 1 1 d . . . . .
C00A C -0.083(2) 0.0958(15) 0.0551(10) 0.040(5) Uani 1 1 d . . . . .
C00B C -0.058(2) 0.0998(18) 0.1326(13) 0.061(7) Uani 1 1 d . . . . .
H00B H -0.136440 0.051373 0.146332 0.073 Uiso 1 1 calc R . . . .
C00C C 0.075(2) 0.1696(15) 0.1938(11) 0.041(5) Uani 1 1 d . . . . .
H00C H 0.085585 0.168254 0.246649 0.049 Uiso 1 1 calc R . . . .
C00D C 1.265(2) 0.7403(16) 0.7660(12) 0.051(6) Uani 1 1 d . U . . .
C00E C 1.1030(19) 0.6690(14) 0.6317(10) 0.034(5) Uani 1 1 d . U . . .
H00E H 1.079853 0.673443 0.579896 0.041 Uiso 1 1 calc R . . . .
C00F C 0.531(2) 0.4141(16) 0.3777(11) 0.048(5) Uani 1 1 d . U . . .
O00G O 0.190(2) 0.6270(16) -0.0328(10) 0.104(7) Uani 1 1 d . . . . .
C00H C 1.000(2) 0.5897(14) 0.6476(11) 0.038(5) Uani 1 1 d . U . . .
C00I C -0.223(2) 0.0280(17) -0.0049(13) 0.050(6) Uani 1 1 d . . . . .
C00J C 1.235(2) 0.7413(18) 0.6849(12) 0.062(6) Uani 1 1 d . U . . .
H00J H 1.306827 0.791303 0.669485 0.074 Uiso 1 1 calc R . . . .
C00K C 0.049(2) 0.1620(17) 0.0341(11) 0.055(6) Uani 1 1 d . . . . .
H00K H 0.042218 0.157819 -0.019795 0.066 Uiso 1 1 calc R . . . .
C00L C 1.0303(19) 0.5894(14) 0.7262(11) 0.039(5) Uani 1 1 d . U . . .
H00L H 0.959868 0.536654 0.739373 0.046 Uiso 1 1 calc R . . . .
O00M O 0.464(2) 0.6977(15) -0.0016(11) 0.094(6) Uani 1 1 d . . . . .
H00M H 0.442451 0.718378 -0.040208 0.05(7) Uiso 1 1 calc R . . . .
C00N C 1.155(2) 0.6605(16) 0.7838(12) 0.051(6) Uani 1 1 d . U . . .
H00N H 1.169102 0.657561 0.836254 0.061 Uiso 1 1 calc R . . . .
C00O C 1.400(3) 0.817(2) 0.8297(13) 0.058(7) Uani 1 1 d . . . . .
C00P C 0.180(2) 0.2299(16) 0.0901(11) 0.046(5) Uani 1 1 d . . . . .
H00P H 0.266966 0.268866 0.073127 0.055 Uiso 1 1 calc R . . . .
C00Q C 0.621(2) 0.4343(17) 0.4518(11) 0.046(5) Uani 1 1 d . U . . .
C00R C 0.859(2) 0.5063(18) 0.5829(11) 0.051(5) Uani 1 1 d . U . . .
C00S C 0.396(2) 0.4683(18) 0.1739(12) 0.050(6) Uani 1 1 d . . . . .
C00T C 0.808(2) 0.3570(18) 0.6400(13) 0.057(6) Uani 1 1 d . . . . .
O00U O 0.768(2) 0.167(2) 0.8403(11) 0.136(9) Uani 1 1 d . . . . .
H00U H 0.778886 0.125811 0.865208 0.203 Uiso 1 1 calc R . . . .
O00V O 1.055(2) 0.198(2) 0.8389(13) 0.139(10) Uani 1 1 d . . . . .
C00W C 0.770(2) 0.411(2) 0.5819(13) 0.063(6) Uani 1 1 d . U . . .
C00X C 0.329(2) 0.3267(19) 0.2371(13) 0.058(6) Uani 1 1 d . U . . .
C00Y C 0.359(2) 0.5860(19) 0.0646(12) 0.060(7) Uani 1 1 d . . . . .
C00Z C 0.535(3) 0.534(2) 0.1566(13) 0.070(7) Uani 1 1 d . . . . .
H00Z H 0.644505 0.539023 0.182061 0.083 Uiso 1 1 calc R . . . .
C010 C 0.221(3) 0.520(2) 0.0811(14) 0.071(7) Uani 1 1 d . . . . .
H010 H 0.111283 0.511244 0.053350 0.085 Uiso 1 1 calc R . . . .
C011 C 0.671(3) 0.312(2) 0.6746(13) 0.071(7) Uani 1 1 d . . . . .
H011 H 0.561204 0.314688 0.658426 0.085 Uiso 1 1 calc R . . . .
C012 C 0.422(2) 0.423(2) 0.2359(14) 0.069(7) Uani 1 1 d . U . . .
C013 C 0.516(2) 0.589(2) 0.1046(13) 0.069(7) Uani 1 1 d . . . . .
H013 H 0.613423 0.629538 0.095787 0.082 Uiso 1 1 calc R . . . .
C014 C 0.241(2) 0.4695(19) 0.1364(13) 0.066(7) Uani 1 1 d . . . . .
H014 H 0.144724 0.433934 0.149198 0.080 Uiso 1 1 calc R . . . .
C015 C 0.871(3) 0.251(2) 0.7509(14) 0.085(8) Uani 1 1 d . . . . .
C016 C 0.326(3) 0.640(2) 0.0065(15) 0.087(10) Uani 1 1 d . . . . .
C017 C 0.964(2) 0.341(2) 0.6607(14) 0.083(9) Uani 1 1 d . . . . .
H017 H 1.049494 0.366268 0.636434 0.100 Uiso 1 1 calc R . . . .
C018 C 0.706(2) 0.265(2) 0.7304(15) 0.081(8) Uani 1 1 d . . . . .
H018 H 0.621273 0.241939 0.756082 0.098 Uiso 1 1 calc R . . . .
C019 C 1.002(3) 0.291(2) 0.7149(16) 0.086(8) Uani 1 1 d . . . . .
H019 H 1.109951 0.283334 0.727506 0.103 Uiso 1 1 calc R . . . .
C01A C 0.920(4) 0.200(3) 0.816(2) 0.118(12) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S001 C00Q 1.78(2) . ?
S001 C00R 1.80(2) . ?
S002 C00F 1.77(2) . ?
S002 C012 1.76(2) . ?
S003 C00Q 1.80(2) . ?
S003 C00W 1.75(2) . ?
S004 C00F 1.78(2) . ?
S004 C00X 1.80(2) . ?
O005 C00O 1.22(2) . ?
O006 C00I 1.24(2) . ?
O007 H007 0.8391 . ?
O007 C00I 1.33(2) . ?
O008 H008 0.8400 . ?
O008 C00O 1.36(3) . ?
C009 C00C 1.50(3) . ?
C009 C00P 1.41(2) . ?
C009 C00X 1.49(3) . ?
C00A C00B 1.37(3) . ?
C00A C00I 1.43(3) . ?
C00A C00K 1.44(3) . ?
C00B H00B 0.9500 . ?
C00B C00C 1.41(3) . ?
C00C H00C 0.9500 . ?
C00D C00J 1.45(3) . ?
C00D C00N 1.43(3) . ?
C00D C00O 1.47(3) . ?
C00E H00E 0.9500 . ?
C00E C00H 1.38(3) . ?
C00E C00J 1.36(2) . ?
C00F C00Q 1.36(2) . ?
O00G C016 1.20(2) . ?
C00H C00L 1.40(2) . ?
C00H C00R 1.54(3) . ?
C00J H00J 0.9500 . ?
C00K H00K 0.9500 . ?
C00K C00P 1.35(2) . ?
C00L H00L 0.9500 . ?
C00L C00N 1.35(2) . ?
O00M H00M 0.8400 . ?
O00M C016 1.32(3) . ?
C00N H00N 0.9500 . ?
C00P H00P 0.9500 . ?
C00R C00W 1.38(3) . ?
C00S C00Z 1.45(3) . ?
C00S C012 1.45(3) . ?
C00S C014 1.39(3) . ?
C00T C00W 1.50(3) . ?
C00T C011 1.49(3) . ?
C00T C017 1.40(3) . ?
O00U H00U 0.8400 . ?
O00U C01A 1.43(3) . ?
O00V C01A 1.17(3) . ?
C00X C012 1.41(3) . ?
C00Y C010 1.44(3) . ?
C00Y C013 1.41(3) . ?
C00Y C016 1.49(4) . ?
C00Z H00Z 0.9500 . ?
C00Z C013 1.39(3) . ?
C010 H010 0.9500 . ?
C010 C014 1.40(3) . ?
C011 H011 0.9500 . ?
C011 C018 1.38(3) . ?
C013 H013 0.9500 . ?
C014 H014 0.9500 . ?
C015 C018 1.47(3) . ?
C015 C019 1.44(3) . ?
C015 C01A 1.59(4) . ?
C017 H017 0.9500 . ?
C017 C019 1.40(3) . ?
C018 H018 0.9500 . ?
C019 H019 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00Q S001 C00R 95.8(10) . . ?
C012 S002 C00F 96.9(12) . . ?
C00W S003 C00Q 96.2(11) . . ?
C00F S004 C00X 94.9(11) . . ?
C00I O007 H007 109.6 . . ?
C00O O008 H008 109.5 . . ?
C00P C009 C00C 115.4(15) . . ?
C00P C009 C00X 127.0(18) . . ?
C00X C009 C00C 117.5(18) . . ?
C00B C00A C00I 124(2) . . ?
C00B C00A C00K 116.0(17) . . ?
C00I C00A C00K 119.7(18) . . ?
C00A C00B H00B 117.3 . . ?
C00A C00B C00C 125(2) . . ?
C00C C00B H00B 117.3 . . ?
C009 C00C H00C 121.5 . . ?
C00B C00C C009 116.9(18) . . ?
C00B C00C H00C 121.5 . . ?
C00J C00D C00O 124(2) . . ?
C00N C00D C00J 117.3(17) . . ?
C00N C00D C00O 119(2) . . ?
C00H C00E H00E 117.7 . . ?
C00J C00E H00E 117.7 . . ?
C00J C00E C00H 124.6(18) . . ?
S002 C00F S004 115.3(10) . . ?
C00Q C00F S002 122.4(16) . . ?
C00Q C00F S004 122.3(17) . . ?
C00E C00H C00L 116.3(16) . . ?
C00E C00H C00R 121.7(18) . . ?
C00L C00H C00R 122.0(18) . . ?
O006 C00I O007 119.7(17) . . ?
O006 C00I C00A 125(2) . . ?
O007 C00I C00A 115.1(19) . . ?
C00D C00J H00J 120.8 . . ?
C00E C00J C00D 118(2) . . ?
C00E C00J H00J 120.8 . . ?
C00A C00K H00K 119.5 . . ?
C00P C00K C00A 121.1(19) . . ?
C00P C00K H00K 119.5 . . ?
C00H C00L H00L 118.4 . . ?
C00N C00L C00H 123.2(18) . . ?
C00N C00L H00L 118.4 . . ?
C016 O00M H00M 109.5 . . ?
C00D C00N H00N 119.9 . . ?
C00L C00N C00D 120.1(19) . . ?
C00L C00N H00N 119.9 . . ?
O005 C00O O008 120(2) . . ?
O005 C00O C00D 126(3) . . ?
O008 C00O C00D 114.0(19) . . ?
C009 C00P H00P 118.0 . . ?
C00K C00P C009 124.0(19) . . ?
C00K C00P H00P 118.0 . . ?
S001 C00Q S003 113.5(9) . . ?
C00F C00Q S001 123.8(17) . . ?
C00F C00Q S003 122.7(16) . . ?
C00H C00R S001 113.2(16) . . ?
C00W C00R S001 116.1(17) . . ?
C00W C00R C00H 130(2) . . ?
C00Z C00S C012 121.0(19) . . ?
C014 C00S C00Z 114(2) . . ?
C014 C00S C012 124.5(18) . . ?
C011 C00T C00W 118.6(17) . . ?
C017 C00T C00W 124.0(19) . . ?
C017 C00T C011 117(2) . . ?
C01A O00U H00U 109.5 . . ?
C00R C00W S003 117.8(19) . . ?
C00R C00W C00T 127(2) . . ?
C00T C00W S003 115.6(18) . . ?
C009 C00X S004 115.9(17) . . ?
C012 C00X S004 116.9(17) . . ?
C012 C00X C009 127(2) . . ?
C010 C00Y C016 119(2) . . ?
C013 C00Y C010 114(2) . . ?
C013 C00Y C016 127(2) . . ?
C00S C00Z H00Z 118.3 . . ?
C013 C00Z C00S 123(2) . . ?
C013 C00Z H00Z 118.3 . . ?
C00Y C010 H010 118.8 . . ?
C014 C010 C00Y 122(2) . . ?
C014 C010 H010 118.8 . . ?
C00T C011 H011 120.3 . . ?
C018 C011 C00T 119.3(19) . . ?
C018 C011 H011 120.3 . . ?
C00S C012 S002 116.7(19) . . ?
C00X C012 S002 116(2) . . ?
C00X C012 C00S 127(2) . . ?
C00Y C013 H013 118.8 . . ?
C00Z C013 C00Y 122(2) . . ?
C00Z C013 H013 118.8 . . ?
C00S C014 C010 124(2) . . ?
C00S C014 H014 118.2 . . ?
C010 C014 H014 118.2 . . ?
C018 C015 C01A 124(3) . . ?
C019 C015 C018 119(2) . . ?
C019 C015 C01A 117(2) . . ?
O00G C016 O00M 123(3) . . ?
O00G C016 C00Y 125(3) . . ?
O00M C016 C00Y 112(2) . . ?
C00T C017 H017 117.7 . . ?
C00T C017 C019 125(2) . . ?
C019 C017 H017 117.7 . . ?
C011 C018 C015 121(2) . . ?
C011 C018 H018 119.3 . . ?
C015 C018 H018 119.3 . . ?
C015 C019 H019 121.0 . . ?
C017 C019 C015 118(2) . . ?
C017 C019 H019 121.0 . . ?
O00U C01A C015 105(3) . . ?
O00V C01A O00U 130(3) . . ?
O00V C01A C015 125(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S001 C00R C00W S003 1(2) . . . . ?
S001 C00R C00W C00T 179.6(15) . . . . ?
S002 C00F C00Q S001 2(2) . . . . ?
S002 C00F C00Q S003 -174.6(9) . . . . ?
S004 C00F C00Q S001 179.5(9) . . . . ?
S004 C00F C00Q S003 3(2) . . . . ?
S004 C00X C012 S002 1(2) . . . . ?
S004 C00X C012 C00S -172.4(16) . . . . ?
C009 C00X C012 S002 -179.8(14) . . . . ?
C009 C00X C012 C00S 7(3) . . . . ?
C00A C00B C00C C009 1(3) . . . . ?
C00A C00K C00P C009 -4(3) . . . . ?
C00B C00A C00I O006 176(2) . . . . ?
C00B C00A C00I O007 -2(3) . . . . ?
C00B C00A C00K C00P -6(3) . . . . ?
C00C C009 C00P C00K 11(3) . . . . ?
C00C C009 C00X S004 21(2) . . . . ?
C00C C009 C00X C012 -158.2(18) . . . . ?
C00E C00H C00L C00N -1(3) . . . . ?
C00E C00H C00R S001 -27(2) . . . . ?
C00E C00H C00R C00W 163.5(18) . . . . ?
C00F S002 C012 C00S 174.0(15) . . . . ?
C00F S002 C012 C00X 0.0(16) . . . . ?
C00F S004 C00X C009 179.4(13) . . . . ?
C00F S004 C00X C012 -1.1(16) . . . . ?
C00H C00E C00J C00D -5(3) . . . . ?
C00H C00L C00N C00D -1(3) . . . . ?
C00H C00R C00W S003 170.0(14) . . . . ?
C00H C00R C00W C00T -11(3) . . . . ?
C00I C00A C00B C00C -176.2(18) . . . . ?
C00I C00A C00K C00P 177.4(18) . . . . ?
C00J C00D C00N C00L 1(3) . . . . ?
C00J C00D C00O O005 -179.0(19) . . . . ?
C00J C00D C00O O008 5(3) . . . . ?
C00J C00E C00H C00L 4(3) . . . . ?
C00J C00E C00H C00R -175.7(17) . . . . ?
C00K C00A C00B C00C 7(3) . . . . ?
C00K C00A C00I O006 -8(3) . . . . ?
C00K C00A C00I O007 174.6(18) . . . . ?
C00L C00H C00R S001 153.1(14) . . . . ?
C00L C00H C00R C00W -16(3) . . . . ?
C00N C00D C00J C00E 2(3) . . . . ?
C00N C00D C00O O005 2(3) . . . . ?
C00N C00D C00O O008 -173.8(18) . . . . ?
C00O C00D C00J C00E -177.2(17) . . . . ?
C00O C00D C00N C00L 179.8(17) . . . . ?
C00P C009 C00C C00B -9(2) . . . . ?
C00P C009 C00X S004 -154.4(15) . . . . ?
C00P C009 C00X C012 26(3) . . . . ?
C00Q S001 C00R C00H -176.1(13) . . . . ?
C00Q S001 C00R C00W -5.0(16) . . . . ?
C00Q S003 C00W C00R 3.9(17) . . . . ?
C00Q S003 C00W C00T -175.0(15) . . . . ?
C00R S001 C00Q S003 7.4(11) . . . . ?
C00R S001 C00Q C00F -169.6(15) . . . . ?
C00R C00H C00L C00N 178.6(16) . . . . ?
C00S C00Z C013 C00Y 1(4) . . . . ?
C00T C011 C018 C015 -6(4) . . . . ?
C00T C017 C019 C015 1(4) . . . . ?
C00W S003 C00Q S001 -7.2(11) . . . . ?
C00W S003 C00Q C00F 169.9(15) . . . . ?
C00W C00T C011 C018 -178(2) . . . . ?
C00W C00T C017 C019 -180(2) . . . . ?
C00X S004 C00F S002 1.1(11) . . . . ?
C00X S004 C00F C00Q -176.4(15) . . . . ?
C00X C009 C00C C00B 174.7(16) . . . . ?
C00X C009 C00P C00K -173.3(18) . . . . ?
C00Y C010 C014 C00S -7(4) . . . . ?
C00Z C00S C012 S002 39(3) . . . . ?
C00Z C00S C012 C00X -147(2) . . . . ?
C00Z C00S C014 C010 6(3) . . . . ?
C010 C00Y C013 C00Z -1(3) . . . . ?
C010 C00Y C016 O00G -6(4) . . . . ?
C010 C00Y C016 O00M 179(2) . . . . ?
C011 C00T C00W S003 -49(3) . . . . ?
C011 C00T C00W C00R 132(2) . . . . ?
C011 C00T C017 C019 -4(4) . . . . ?
C012 S002 C00F S004 -0.8(11) . . . . ?
C012 S002 C00F C00Q 176.7(15) . . . . ?
C012 C00S C00Z C013 -172(2) . . . . ?
C012 C00S C014 C010 175(2) . . . . ?
C013 C00Y C010 C014 4(3) . . . . ?
C013 C00Y C016 O00G 172(2) . . . . ?
C013 C00Y C016 O00M -4(4) . . . . ?
C014 C00S C00Z C013 -3(3) . . . . ?
C014 C00S C012 S002 -129(2) . . . . ?
C014 C00S C012 C00X 44(3) . . . . ?
C016 C00Y C010 C014 -178(2) . . . . ?
C016 C00Y C013 C00Z -178(2) . . . . ?
C017 C00T C00W S003 127(2) . . . . ?
C017 C00T C00W C00R -52(3) . . . . ?
C017 C00T C011 C018 6(4) . . . . ?
C018 C015 C019 C017 -1(4) . . . . ?
C018 C015 C01A O00U 5(4) . . . . ?
C018 C015 C01A O00V -172(3) . . . . ?
C019 C015 C018 C011 3(4) . . . . ?
C019 C015 C01A O00U -179(3) . . . . ?
C019 C015 C01A O00V 4(5) . . . . ?
C01A C015 C018 C011 179(3) . . . . ?
C01A C015 C019 C017 -176(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.611 0.000 0.500 522.9 0.0 ?
2 0.125 0.417 0.900 9.6 0.0 ?
3 -0.125 0.583 0.100 9.6 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_SHELXL_version_number     2016/6

_olex2_submission_original_sample_id PFC-77
_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_mo_gxy20210125pfc78_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2077917'
loop_
_audit_author_name
_audit_author_address
'Xiang-Yu Gao'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2021-04-15 deposited with the CCDC.	2021-06-07 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_mo_gxy20210125pfc78_0m_a 
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The diffractions at the high angle are too weak to be allowed for stucture determination.
;
_vrf_PLAT084_mo_gxy20210125pfc78_0m_a 
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.55 Report
RESPONSE: The diffractions at the high angle are too weak to be allowed for stucture determination.
;
_vrf_PLAT082_mo_gxy20210125pfc78_0m_a 
;
PROBLEM: High R1 Value ..................................       0.20 Report
RESPONSE: The diffractions at the high angle are too weak to be allowed for stucture determination.
;
# Added during the CSD deposition process: Thursday 15 April 2021 03:50 PM
# end Validation Reply Form

_audit_creation_date             2021-04-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        PFC-78
_chemical_formula_moiety         'C34 H20 O8 S4'
_chemical_formula_sum            'C H O S'
_chemical_formula_weight         61.08
_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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.301(7)
_cell_length_b                   18.954(18)
_cell_length_c                   20.558(15)
_cell_angle_alpha                114.88(5)
_cell_angle_beta                 96.22(6)
_cell_angle_gamma                95.19(7)
_cell_volume                     2884(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4978
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.719
_cell_measurement_theta_min      2.200
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.040
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.4550
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1669 before and 0.1090 after correction.
The Ratio of minimum to maximum transmission is 0.6107.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    0.070
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             62
_exptl_crystal_preparation       'immersed in acetone'
_exptl_crystal_recrystallization_method 'immersed in acetone'
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1408
_diffrn_reflns_av_unetI/netI     0.1413
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13491
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        18.960
_diffrn_reflns_theta_max         18.959
_diffrn_reflns_theta_min         2.159
_diffrn_ambient_temperature      149.99
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2404
_reflns_number_total             4544
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.606
_refine_diff_density_min         -0.841
_refine_diff_density_rms         0.194
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.882
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         4544
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.2800
_refine_ls_R_factor_gt           0.1960
_refine_ls_restrained_S_all      1.897
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4930
_refine_ls_wR_factor_ref         0.5540
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 O4-H4
 0.84 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C18) \\sim Ueq, Uanis(C17) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(S2) \\sim Ueq, Uanis(S1) \\sim Ueq, Uanis(S3) \\sim Ueq, Uanis(S4) \\sim
Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C30) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(S2) = Uanis(S4)
Uanis(C9) = Uanis(C8)
Uanis(C19) = Uanis(C27)
Uanis(C9) = Uanis(C27)
Uanis(C28) = Uanis(C20)
Uanis(C7) = Uanis(C10)
Uanis(C21) = Uanis(C13)
Uanis(O5) = Uanis(O1)
Uanis(C26) = Uanis(C12)
Uanis(C33) = Uanis(C23)
Uanis(C16) = Uanis(C24)
Uanis(C11) = Uanis(C25)
Uanis(C23) = Uanis(C15)
Uanis(C2) = Uanis(C34)
Uanis(C26) = Uanis(C22)
Uanis(C12) = Uanis(C14)
Uanis(S4) = Uanis(S1)
Uanis(S3) = Uanis(S4)
Uanis(C34) = Uanis(C24)
Uanis(C31) = Uanis(C6)
Uanis(C33) = Uanis(C1)
Uanis(C5) = Uanis(C29)
Uanis(O4) = Uanis(O1)
Uanis(C22) = Uanis(C21) = Uanis(C20) = Uanis(C25) = Uanis(C26) = Uanis(C23)
Uanis(C12) = Uanis(C15) = Uanis(C14) = Uanis(C13) = Uanis(C10) = Uanis(C11)
4.a Riding coordinates:
 C1(H4)
4.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C22(H22), C26(H26), C25(H25), C29(H29), C30(H30), C32(H32),
 C31(H31), C11(H11), C13(H13), C14(H14), C12(H12), C3(H3), C5(H5A), C6(H6),
 C4(H4A)
4.c Fitted hexagon refined as free rotating group:
 C21(C22,C23,C26,C25,C20), C28(C29,C30,C33,C32,C31), C11(C10,C13,C14,C15,C12),
 C3(C2,C5,C6,C7,C4)
4.d Tetrahedral OH refined with riding coordinates:
 O1(H1), O5(H5), O8(H8)
;
_atom_sites_solution_hydrogens   mixed
_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
S3 S 0.7679(7) 0.4965(3) 0.5267(3) 0.0330(13) Uani 1 1 d . U . . .
S2 S 0.5381(7) 0.6714(3) 0.4785(3) 0.0330(13) Uani 1 1 d . U . . .
S4 S 0.6238(7) 0.4949(3) 0.3899(3) 0.0330(13) Uani 1 1 d . U . . .
S1 S 0.6949(7) 0.6744(3) 0.6136(3) 0.0330(13) Uani 1 1 d . U . . .
O1 O 1.171(2) 0.1915(10) 0.5476(10) 0.070(3) Uani 1 1 d . . . . .
H1 H 1.198233 0.152134 0.552528 0.105 Uiso 1 1 calc R . . . .
O2 O 1.0479(19) 0.1015(10) 0.4384(9) 0.059(5) Uani 1 1 d . U . . .
O5 O 0.161(2) 0.9837(10) 0.4597(10) 0.070(3) Uani 1 1 d . . . . .
H5 H 0.114319 1.022057 0.462096 0.105 Uiso 1 1 calc R . . . .
C18 C 0.668(2) 0.5446(10) 0.4850(9) 0.010(5) Uani 1 1 d . U . . .
C17 C 0.641(2) 0.6232(10) 0.5235(9) 0.013(5) Uani 1 1 d . U . . .
O6 O 0.307(2) 1.0748(11) 0.5640(10) 0.069(6) Uani 1 1 d . . . . .
C19 C 0.787(2) 0.4175(12) 0.4458(12) 0.035(3) Uani 1 1 d . . . . .
C27 C 0.725(2) 0.4133(12) 0.3827(13) 0.035(3) Uani 1 1 d . . . . .
C21 C 0.9728(17) 0.3702(6) 0.5205(7) 0.042(2) Uani 1 1 d . . . . .
H21 H 0.996456 0.423126 0.556545 0.050 Uiso 1 1 calc R . . . .
C22 C 1.0466(16) 0.3121(8) 0.5313(7) 0.042(2) Uani 1 1 d G . . . .
H22 H 1.120722 0.325443 0.574707 0.050 Uiso 1 1 calc R . . . .
C23 C 1.0120(17) 0.2346(7) 0.4785(8) 0.042(2) Uani 1 1 d G . . . .
C26 C 0.9036(17) 0.2152(6) 0.4150(7) 0.042(2) Uani 1 1 d G . . . .
H26 H 0.880003 0.162212 0.378925 0.050 Uiso 1 1 calc R . . . .
C25 C 0.8298(16) 0.2732(8) 0.4042(7) 0.042(2) Uani 1 1 d G . . . .
H25 H 0.755736 0.259893 0.360762 0.050 Uiso 1 1 calc R . . . .
C20 C 0.8644(17) 0.3507(7) 0.4569(8) 0.042(2) Uani 1 1 d G . . . .
C24 C 1.082(3) 0.1690(16) 0.4866(17) 0.058(4) Uani 1 1 d . . . . .
C28 C 0.732(2) 0.3565(8) 0.3093(7) 0.042(2) Uani 1 1 d . . . . .
C29 C 0.8776(16) 0.3298(9) 0.2892(8) 0.071(7) Uani 1 1 d G . . . .
H29 H 0.977388 0.352726 0.322396 0.086 Uiso 1 1 calc R . . . .
C30 C 0.8774(16) 0.2697(9) 0.2207(9) 0.068(8) Uani 1 1 d G U . . .
H30 H 0.977027 0.251512 0.207020 0.081 Uiso 1 1 calc R . . . .
C33 C 0.731(2) 0.2362(8) 0.1722(7) 0.042(2) Uani 1 1 d G . . . .
C32 C 0.5857(16) 0.2629(9) 0.1922(8) 0.055(8) Uani 1 1 d G . . . .
H32 H 0.485913 0.240015 0.159057 0.066 Uiso 1 1 calc R . . . .
C31 C 0.5859(16) 0.3230(10) 0.2607(9) 0.063(6) Uani 1 1 d G . . . .
H31 H 0.486270 0.341229 0.274433 0.075 Uiso 1 1 calc R . . . .
O3 O 0.842(3) 0.1329(13) 0.0869(10) 0.108(8) Uani 1 1 d . . . . .
C8 C 0.630(2) 0.7618(12) 0.6179(12) 0.035(3) Uani 1 1 d . . . . .
C9 C 0.560(2) 0.7594(13) 0.5542(12) 0.035(3) Uani 1 1 d . . . . .
O4 O 0.575(2) 0.1380(10) 0.0603(10) 0.070(3) Uani 1 1 d D . . . .
C11 C 0.5499(15) 0.9051(8) 0.5906(7) 0.042(2) Uani 1 1 d . . . . .
H11 H 0.636592 0.918910 0.629966 0.050 Uiso 1 1 calc R . . . .
C10 C 0.4979(16) 0.8266(7) 0.5426(8) 0.042(2) Uani 1 1 d G . . . .
C13 C 0.3710(17) 0.8064(6) 0.4851(7) 0.042(2) Uani 1 1 d G . . . .
H13 H 0.335506 0.752734 0.452293 0.050 Uiso 1 1 calc R . . . .
C14 C 0.2961(14) 0.8648(8) 0.4755(7) 0.042(2) Uani 1 1 d G . . . .
H14 H 0.209433 0.851054 0.436174 0.050 Uiso 1 1 calc R . . . .
C15 C 0.3481(16) 0.9434(7) 0.5235(8) 0.042(2) Uani 1 1 d G . . . .
C12 C 0.4750(16) 0.9635(6) 0.5811(7) 0.042(2) Uani 1 1 d G . . . .
H12 H 0.510516 1.017231 0.613847 0.050 Uiso 1 1 calc R . . . .
O7 O 0.559(3) 1.0249(12) 0.9308(11) 0.106(8) Uani 1 1 d . U . . .
C3 C 0.5336(17) 0.9178(9) 0.7930(10) 0.056(7) Uani 1 1 d . . . . .
H3 H 0.443573 0.943846 0.810065 0.067 Uiso 1 1 calc R . . . .
C2 C 0.680(2) 0.9343(9) 0.8403(7) 0.058(4) Uani 1 1 d G . . . .
C5 C 0.8114(17) 0.8962(10) 0.8154(8) 0.071(7) Uani 1 1 d G . . . .
H5A H 0.911217 0.907432 0.847662 0.086 Uiso 1 1 calc R . . . .
C6 C 0.7972(17) 0.8418(9) 0.7432(9) 0.063(6) Uani 1 1 d G . . . .
H6 H 0.887215 0.815766 0.726168 0.075 Uiso 1 1 calc R . . . .
C7 C 0.651(2) 0.8254(8) 0.6959(7) 0.042(2) Uani 1 1 d G . . . .
C4 C 0.5194(15) 0.8634(10) 0.7209(9) 0.047(7) Uani 1 1 d G . . . .
H4A H 0.419571 0.852178 0.688568 0.056 Uiso 1 1 calc R . . . .
C16 C 0.268(3) 1.0050(17) 0.5156(17) 0.058(4) Uani 1 1 d . . . . .
O8 O 0.826(3) 1.0088(14) 0.9532(12) 0.138(11) Uani 1 1 d . . . . .
H8 H 0.830261 1.042223 0.996389 0.206 Uiso 1 1 calc R . . . .
C34 C 0.717(4) 0.1653(15) 0.1007(15) 0.058(4) Uani 1 1 d . . . . .
C1 C 0.681(3) 0.9986(12) 0.9178(11) 0.042(2) Uani 1 1 d . . . . .
H4 H 0.574392 0.096547 0.019545 0.5(5) Uiso 1 1 d DR . . . .


_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
S3 C18 1.701(18) . ?
S3 C19 1.74(2) . ?
S2 C17 1.763(18) . ?
S2 C9 1.71(2) . ?
S4 C18 1.755(18) . ?
S4 C27 1.79(2) . ?
S1 C17 1.673(19) . ?
S1 C8 1.76(2) . ?
O1 H1 0.8400 . ?
O1 C24 1.26(3) . ?
O2 C24 1.23(3) . ?
O5 H5 0.8400 . ?
O5 C16 1.26(3) . ?
C18 C17 1.41(2) . ?
O6 C16 1.26(3) . ?
C19 C27 1.31(3) . ?
C19 C20 1.56(2) . ?
C27 C28 1.45(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.3900 . ?
C21 C20 1.3900 . ?
C22 H22 0.9500 . ?
C22 C23 1.3900 . ?
C23 C26 1.3900 . ?
C23 C24 1.48(3) . ?
C26 H26 0.9500 . ?
C26 C25 1.3900 . ?
C25 H25 0.9500 . ?
C25 C20 1.3900 . ?
C28 C29 1.3900 . ?
C28 C31 1.3900 . ?
C29 H29 0.9500 . ?
C29 C30 1.3900 . ?
C30 H30 0.9500 . ?
C30 C33 1.3900 . ?
C33 C32 1.3900 . ?
C33 C34 1.50(3) . ?
C32 H32 0.9500 . ?
C32 C31 1.3900 . ?
C31 H31 0.9500 . ?
O3 C34 1.25(3) . ?
C8 C9 1.35(3) . ?
C8 C7 1.53(2) . ?
C9 C10 1.51(2) . ?
O4 C34 1.29(3) . ?
O4 H4 0.8738 . ?
C11 H11 0.9500 . ?
C11 C10 1.3900 . ?
C11 C12 1.3900 . ?
C10 C13 1.3900 . ?
C13 H13 0.9500 . ?
C13 C14 1.3900 . ?
C14 H14 0.9500 . ?
C14 C15 1.3900 . ?
C15 C12 1.3900 . ?
C15 C16 1.45(3) . ?
C12 H12 0.9500 . ?
O7 C1 1.17(3) . ?
C3 H3 0.9500 . ?
C3 C2 1.3900 . ?
C3 C4 1.3900 . ?
C2 C5 1.3900 . ?
C2 C1 1.54(2) . ?
C5 H5A 0.9500 . ?
C5 C6 1.3900 . ?
C6 H6 0.9500 . ?
C6 C7 1.3900 . ?
C7 C4 1.3900 . ?
C4 H4A 0.9500 . ?
O8 H8 0.8400 . ?
O8 C1 1.29(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C18 S3 C19 94.5(10) . . ?
C9 S2 C17 94.9(10) . . ?
C18 S4 C27 95.5(10) . . ?
C17 S1 C8 95.6(10) . . ?
C24 O1 H1 109.5 . . ?
C16 O5 H5 109.5 . . ?
S3 C18 S4 115.4(10) . . ?
C17 C18 S3 122.1(13) . . ?
C17 C18 S4 122.1(13) . . ?
S1 C17 S2 115.9(10) . . ?
C18 C17 S2 120.9(13) . . ?
C18 C17 S1 123.2(13) . . ?
C27 C19 S3 121.3(17) . . ?
C27 C19 C20 124.7(19) . . ?
C20 C19 S3 113.7(14) . . ?
C19 C27 S4 113.2(17) . . ?
C19 C27 C28 131.2(19) . . ?
C28 C27 S4 115.5(15) . . ?
C22 C21 H21 120.0 . . ?
C22 C21 C20 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C26 120.0 . . ?
C22 C23 C24 123.4(15) . . ?
C26 C23 C24 116.6(15) . . ?
C23 C26 H26 120.0 . . ?
C23 C26 C25 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C25 H25 120.0 . . ?
C20 C25 C26 120.0 . . ?
C20 C25 H25 120.0 . . ?
C21 C20 C19 118.7(11) . . ?
C25 C20 C19 121.3(11) . . ?
C25 C20 C21 120.0 . . ?
O1 C24 C23 112(2) . . ?
O2 C24 O1 127(2) . . ?
O2 C24 C23 121(3) . . ?
C29 C28 C27 121.3(13) . . ?
C29 C28 C31 120.0 . . ?
C31 C28 C27 118.4(13) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C33 120.0 . . ?
C33 C30 H30 120.0 . . ?
C30 C33 C32 120.0 . . ?
C30 C33 C34 123.3(16) . . ?
C32 C33 C34 116.3(16) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 C33 120.0 . . ?
C31 C32 H32 120.0 . . ?
C28 C31 H31 120.0 . . ?
C32 C31 C28 120.0 . . ?
C32 C31 H31 120.0 . . ?
C9 C8 S1 116.1(17) . . ?
C9 C8 C7 131.8(19) . . ?
C7 C8 S1 111.9(14) . . ?
C8 C9 S2 117.2(17) . . ?
C8 C9 C10 126.7(19) . . ?
C10 C9 S2 116.1(15) . . ?
C34 O4 H4 114.2 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C10 C9 123.0(12) . . ?
C11 C10 C13 120.0 . . ?
C13 C10 C9 116.7(12) . . ?
C10 C13 H13 120.0 . . ?
C10 C13 C14 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C16 120.7(15) . . ?
C12 C15 C14 120.0 . . ?
C12 C15 C16 119.2(16) . . ?
C11 C12 H12 120.0 . . ?
C15 C12 C11 120.0 . . ?
C15 C12 H12 120.0 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C2 C5 120.0 . . ?
C3 C2 C1 114.4(15) . . ?
C5 C2 C1 125.6(15) . . ?
C2 C5 H5A 120.0 . . ?
C2 C5 C6 120.0 . . ?
C6 C5 H5A 120.0 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 C8 120.6(13) . . ?
C4 C7 C8 119.3(13) . . ?
C4 C7 C6 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C7 C4 C3 120.0 . . ?
C7 C4 H4A 120.0 . . ?
O5 C16 C15 116(2) . . ?
O6 C16 O5 124(2) . . ?
O6 C16 C15 119(3) . . ?
C1 O8 H8 109.5 . . ?
O3 C34 C33 117(2) . . ?
O3 C34 O4 124(3) . . ?
O4 C34 C33 118(2) . . ?
O7 C1 C2 118(2) . . ?
O7 C1 O8 136(2) . . ?
O8 C1 C2 106(2) . . ?

_shelx_SHELXL_version_number     2016/6

_olex2_submission_original_sample_id PFC-78
_olex2_submission_special_instructions 'No special instructions were received'
