# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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_20180705-1
_database_code_depnum_ccdc_archive 'CCDC 1995813'
loop_
_audit_author_name
_audit_author_address
'lianpeng zhang'
;lianpeng zhang
China
;
_audit_update_record             
;
2020-04-09 deposited with the CCDC.	2021-01-27 downloaded from the CCDC.
;
_audit_creation_date             2018-07-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '3(C18 H11 F S)'
_chemical_formula_sum            'C14 H14 F14 O14 S14'
_chemical_formula_weight         1121.09
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O S F'
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'
F F 0.0171 0.0103 '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                   11.1078(7)
_cell_length_b                   14.2349(9)
_cell_length_c                   14.7424(10)
_cell_angle_alpha                63.737(6)
_cell_angle_beta                 72.360(6)
_cell_angle_gamma                82.226(5)
_cell_volume                     1992.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3650
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5680
_cell_measurement_theta_min      3.4120
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.883
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93120
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.869
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             1120
_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  0.0271
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.835
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16509
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.835
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.438
_diffrn_reflns_theta_min         2.887
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0802
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.835
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  20.00   1.00    2.33    --  -15.89 -99.00  60.00   45
  2  ω    -73.00 -42.00   1.00    2.33    --  -15.89 149.00 -78.00   31
  3  ω    -25.00  23.00   1.00    2.33    --  -15.89 -99.00-120.00   48
  4  ω    -56.00 -28.00   1.00    2.33    --  -15.89 124.00 117.00   28
  5  ω    -41.00  24.00   1.00    2.33    --   16.05 -19.00-150.00   65
  6  ω    -22.00   5.00   1.00    2.33    --   16.05 -57.00  60.00   27
  7  ω    -53.00  74.00   1.00    2.33    --   16.05   0.00 -90.00  127
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0350292000
_diffrn_orient_matrix_UB_12      0.0123305000
_diffrn_orient_matrix_UB_13      0.0263253000
_diffrn_orient_matrix_UB_21      -0.0134434000
_diffrn_orient_matrix_UB_22      0.0539299000
_diffrn_orient_matrix_UB_23      -0.0264713000
_diffrn_orient_matrix_UB_31      -0.0555171000
_diffrn_orient_matrix_UB_32      -0.0051863000
_diffrn_orient_matrix_UB_33      0.0414461000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5889
_reflns_number_total             9215
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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         1.550
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         9215
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1103
_refine_ls_R_factor_gt           0.0676
_refine_ls_restrained_S_all      1.027
_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)+(0.0852P)²+1.4389P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1703
_refine_ls_wR_factor_ref         0.2023
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00D(H00D), C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M),
 C00P(H00P), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W),
 C011(H011), C012(H012), C013(H013), C014(H014), C015(H015), C016(H016),
 C018(H018), C019(H019), C01A(H01A), C01C(H01C), C01D(H01D), C01E(H01E),
 C01F(H01F), C01G(H01G), C01H(H01H), C01J(H01J), C01K(H01K), C01L(H01L),
 C01M(H01M), C01N(H01N), C01O(H01O)
;
_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
S001 S 0.47764(8) 1.55479(6) 0.15328(6) 0.0444(2) Uani 1 1 d . . . . .
S002 S 0.70112(8) 0.50003(6) 0.56589(6) 0.0459(2) Uani 1 1 d . . . . .
S003 S 0.99087(9) -0.51189(8) 0.66720(7) 0.0572(3) Uani 1 1 d . . . . .
F004 F 0.7244(2) 1.08135(15) 0.1771(2) 0.0767(7) Uani 1 1 d . . . . .
F005 F 0.7444(3) 0.01997(16) 0.55858(19) 0.0784(7) Uani 1 1 d . . . . .
F006 F 0.9735(3) -0.0233(2) 0.6485(2) 0.0955(8) Uani 1 1 d . . . . .
C007 C 0.5090(3) 1.7518(2) 0.0189(2) 0.0357(6) Uani 1 1 d . . . . .
C008 C 0.6031(3) 1.6990(2) -0.0298(2) 0.0357(6) Uani 1 1 d . . . . .
C009 C 0.5985(3) 1.5855(2) 0.0329(2) 0.0364(6) Uani 1 1 d . . . . .
C00A C 0.6728(3) 1.5159(2) 0.0021(2) 0.0384(7) Uani 1 1 d . . . . .
H00A H 0.7306 1.5465 -0.0636 0.046 Uiso 1 1 calc R . . . .
C00B C 0.6800(3) 1.4024(2) 0.0518(2) 0.0374(6) Uani 1 1 d . . . . .
C00C C 0.6624(3) 0.5231(2) 0.4493(2) 0.0362(6) Uani 1 1 d . . . . .
C00D C 0.6581(3) 0.4506(2) 0.4148(2) 0.0381(7) Uani 1 1 d . . . . .
H00D H 0.6353 0.4772 0.3522 0.046 Uiso 1 1 calc R . . . .
C00E C 0.6486(3) 0.6915(2) 0.4489(2) 0.0402(7) Uani 1 1 d . . . . .
C00F C 0.6827(3) 0.3383(2) 0.4574(2) 0.0369(6) Uani 1 1 d . . . . .
C00G C 0.6354(3) 0.6347(2) 0.3953(2) 0.0374(7) Uani 1 1 d . . . . .
C00H C 0.4305(3) 1.6865(2) 0.1174(2) 0.0392(7) Uani 1 1 d . . . . .
C00I C 0.4898(3) 1.8599(2) -0.0277(2) 0.0414(7) Uani 1 1 d . . . . .
C00J C 0.6020(3) 1.3372(2) 0.1492(2) 0.0443(7) Uani 1 1 d . . . . .
H00J H 0.5395 1.3671 0.1868 0.053 Uiso 1 1 calc R . . . .
C00K C 0.7703(3) 1.3535(2) -0.0026(3) 0.0453(7) Uani 1 1 d . . . . .
H00K H 0.8218 1.3949 -0.0684 0.054 Uiso 1 1 calc R . . . .
C00L C 0.6828(3) 1.7575(2) -0.1275(2) 0.0449(7) Uani 1 1 d . . . . .
H00L H 0.7464 1.7252 -0.1616 0.054 Uiso 1 1 calc R . . . .
C00M C 0.6000(3) 0.6872(3) 0.3032(3) 0.0471(8) Uani 1 1 d . . . . .
H00M H 0.5897 0.6514 0.2664 0.057 Uiso 1 1 calc R . . . .
C00N C 0.6282(3) 0.8010(2) 0.4120(3) 0.0484(8) Uani 1 1 d . . . . .
C00O C 0.6830(3) 0.6326(2) 0.5429(2) 0.0422(7) Uani 1 1 d . . . . .
C00P C 0.5731(3) 1.9173(2) -0.1273(3) 0.0487(8) Uani 1 1 d . . . . .
H00P H 0.5647 1.9896 -0.1608 0.058 Uiso 1 1 calc R . . . .
C00Q C 0.7237(3) 0.1249(2) 0.5255(3) 0.0499(8) Uani 1 1 d . . . . .
C00R C 1.0471(3) -0.5301(3) 0.7728(3) 0.0472(8) Uani 1 1 d . . . . .
C00S C 0.6710(3) 0.2851(3) 0.4002(2) 0.0444(7) Uani 1 1 d . . . . .
H00S H 0.6485 0.3227 0.3377 0.053 Uiso 1 1 calc R . . . .
C00T C 0.7168(3) 0.2789(2) 0.5497(2) 0.0458(7) Uani 1 1 d . . . . .
H00T H 0.7256 0.3117 0.5896 0.055 Uiso 1 1 calc R . . . .
C00U C 0.3311(3) 1.7287(3) 0.1690(3) 0.0504(8) Uani 1 1 d . . . . .
H00U H 0.2778 1.6863 0.2333 0.060 Uiso 1 1 calc R . . . .
C00V C 0.6658(3) 1.8669(3) -0.1744(3) 0.0515(8) Uani 1 1 d . . . . .
H00V H 0.7197 1.9063 -0.2398 0.062 Uiso 1 1 calc R . . . .
C00W C 0.6158(3) 1.2297(3) 0.1908(3) 0.0504(8) Uani 1 1 d . . . . .
H00W H 0.5632 1.1872 0.2555 0.060 Uiso 1 1 calc R . . . .
C00X C 1.0274(3) -0.3422(3) 0.7615(3) 0.0510(8) Uani 1 1 d . . . . .
C00Y C 1.0596(3) -0.7007(3) 0.7803(3) 0.0496(8) Uani 1 1 d . . . . .
C00Z C 0.7084(3) 1.1871(2) 0.1349(3) 0.0503(8) Uani 1 1 d . . . . .
C010 C 1.0141(3) -0.6432(3) 0.6890(3) 0.0523(9) Uani 1 1 d . . . . .
C011 C 0.3869(3) 1.9022(3) 0.0279(3) 0.0505(8) Uani 1 1 d . . . . .
H011 H 0.3711 1.9739 -0.0002 0.061 Uiso 1 1 calc R . . . .
C012 C 0.6976(3) 0.6799(3) 0.6023(3) 0.0537(8) Uani 1 1 d . . . . .
H012 H 0.7198 0.6410 0.6648 0.064 Uiso 1 1 calc R . . . .
C013 C 0.6916(3) 0.1789(3) 0.4333(3) 0.0520(8) Uani 1 1 d . . . . .
H013 H 0.6839 0.1450 0.3940 0.062 Uiso 1 1 calc R . . . .
C014 C 0.7381(3) 0.1725(3) 0.5842(3) 0.0535(9) Uani 1 1 d . . . . .
H014 H 0.7616 0.1340 0.6461 0.064 Uiso 1 1 calc R . . . .
C015 C 0.7861(3) 1.2461(3) 0.0378(3) 0.0508(8) Uani 1 1 d . . . . .
H015 H 0.8470 1.2150 0.0006 0.061 Uiso 1 1 calc R . . . .
C016 C 0.5798(3) 0.7960(3) 0.2660(3) 0.0573(9) Uani 1 1 d . . . . .
H016 H 0.5565 0.8316 0.2036 0.069 Uiso 1 1 calc R . . . .
C017 C 1.0816(3) -0.6407(3) 0.8276(3) 0.0540(9) Uani 1 1 d . . . . .
C018 C 0.9889(3) -0.2871(3) 0.6686(3) 0.0588(10) Uani 1 1 d . . . . .
H018 H 0.9759 -0.3226 0.6324 0.071 Uiso 1 1 calc R . . . .
C019 C 0.6453(3) 0.8477(3) 0.4748(3) 0.0618(10) Uani 1 1 d . . . . .
H019 H 0.6338 0.9195 0.4534 0.074 Uiso 1 1 calc R . . . .
C01A C 0.3114(3) 1.8372(3) 0.1229(3) 0.0551(9) Uani 1 1 d . . . . .
H01A H 0.2444 1.8660 0.1582 0.066 Uiso 1 1 calc R . . . .
C01B C 1.0814(3) -0.8094(3) 0.8140(3) 0.0562(9) Uani 1 1 d . . . . .
C01C C 0.9704(3) -0.1779(3) 0.6308(3) 0.0595(9) Uani 1 1 d . . . . .
H01C H 0.9453 -0.1402 0.5696 0.071 Uiso 1 1 calc R . . . .
C01D C 0.9957(3) -0.6947(3) 0.6347(3) 0.0576(9) Uani 1 1 d . . . . .
H01D H 0.9676 -0.6584 0.5748 0.069 Uiso 1 1 calc R . . . .
C01E C 0.6783(4) 0.7886(3) 0.5660(3) 0.0637(10) Uani 1 1 d . . . . .
H01E H 0.6883 0.8215 0.6055 0.076 Uiso 1 1 calc R . . . .
C01F C 1.0549(3) -0.4551(3) 0.8041(3) 0.0568(9) Uani 1 1 d . . . . .
H01F H 1.0832 -0.4800 0.8641 0.068 Uiso 1 1 calc R . . . .
C01G C 0.5932(3) 0.8513(3) 0.3181(3) 0.0598(10) Uani 1 1 d . . . . .
H01G H 0.5789 0.9232 0.2908 0.072 Uiso 1 1 calc R . . . .
C01H C 1.0432(4) -0.2856(3) 0.8121(3) 0.0620(10) Uani 1 1 d . . . . .
H01H H 1.0679 -0.3206 0.8738 0.074 Uiso 1 1 calc R . . . .
C01I C 0.9900(3) -0.1293(3) 0.6856(3) 0.0616(10) Uani 1 1 d . . . . .
C01J C 1.1284(4) -0.6898(3) 0.9116(3) 0.0677(11) Uani 1 1 d . . . . .
H01J H 1.1465 -0.6514 0.9431 0.081 Uiso 1 1 calc R . . . .
C01K C 1.1503(4) -0.7983(3) 0.9522(3) 0.0692(11) Uani 1 1 d . . . . .
H01K H 1.1804 -0.8307 1.0113 0.083 Uiso 1 1 calc R . . . .
C01L C 1.0243(4) -0.1808(4) 0.7755(4) 0.0714(11) Uani 1 1 d . . . . .
H01L H 1.0349 -0.1449 0.8121 0.086 Uiso 1 1 calc R . . . .
C01M C 1.0609(4) -0.8577(3) 0.7554(4) 0.0691(11) Uani 1 1 d . . . . .
H01M H 1.0760 -0.9291 0.7759 0.083 Uiso 1 1 calc R . . . .
C01N C 1.0195(4) -0.8017(4) 0.6700(4) 0.0722(12) Uani 1 1 d . . . . .
H01N H 1.0062 -0.8359 0.6327 0.087 Uiso 1 1 calc R . . . .
C01O C 1.1279(4) -0.8589(4) 0.9059(4) 0.0757(12) Uani 1 1 d . . . . .
H01O H 1.1429 -0.9306 0.9342 0.091 Uiso 1 1 calc R . . . .


_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 C009 1.781(3) . ?
S001 C00H 1.758(3) . ?
S002 C00C 1.776(3) . ?
S002 C00O 1.758(3) . ?
S003 C00R 1.751(4) . ?
S003 C010 1.747(4) . ?
F004 C00Z 1.361(4) . ?
F005 C00Q 1.361(4) . ?
F006 C01I 1.365(4) . ?
C007 C008 1.408(4) . ?
C007 C00H 1.411(4) . ?
C007 C00I 1.396(4) . ?
C008 C009 1.463(4) . ?
C008 C00L 1.384(4) . ?
C009 C00A 1.349(4) . ?
C00A H00A 0.9300 . ?
C00A C00B 1.451(4) . ?
C00B C00J 1.399(4) . ?
C00B C00K 1.397(4) . ?
C00C C00D 1.349(4) . ?
C00C C00G 1.465(4) . ?
C00D H00D 0.9300 . ?
C00D C00F 1.456(4) . ?
C00E C00G 1.402(4) . ?
C00E C00N 1.416(4) . ?
C00E C00O 1.405(4) . ?
C00F C00S 1.401(4) . ?
C00F C00T 1.384(4) . ?
C00G C00M 1.380(4) . ?
C00H C00U 1.369(4) . ?
C00I C00P 1.414(4) . ?
C00I C011 1.423(4) . ?
C00J H00J 0.9300 . ?
C00J C00W 1.380(4) . ?
C00K H00K 0.9300 . ?
C00K C015 1.382(4) . ?
C00L H00L 0.9300 . ?
C00L C00V 1.410(4) . ?
C00M H00M 0.9300 . ?
C00M C016 1.406(5) . ?
C00N C019 1.421(5) . ?
C00N C01G 1.398(5) . ?
C00O C012 1.373(5) . ?
C00P H00P 0.9300 . ?
C00P C00V 1.365(5) . ?
C00Q C013 1.363(5) . ?
C00Q C014 1.367(5) . ?
C00R C017 1.475(5) . ?
C00R C01F 1.359(5) . ?
C00S H00S 0.9300 . ?
C00S C013 1.378(4) . ?
C00T H00T 0.9300 . ?
C00T C014 1.379(4) . ?
C00U H00U 0.9300 . ?
C00U C01A 1.401(5) . ?
C00V H00V 0.9300 . ?
C00W H00W 0.9300 . ?
C00W C00Z 1.365(5) . ?
C00X C018 1.410(5) . ?
C00X C01F 1.470(5) . ?
C00X C01H 1.373(5) . ?
C00Y C010 1.437(5) . ?
C00Y C017 1.403(5) . ?
C00Y C01B 1.411(5) . ?
C00Z C015 1.372(5) . ?
C010 C01D 1.370(5) . ?
C011 H011 0.9300 . ?
C011 C01A 1.369(5) . ?
C012 H012 0.9300 . ?
C012 C01E 1.406(5) . ?
C013 H013 0.9300 . ?
C014 H014 0.9300 . ?
C015 H015 0.9300 . ?
C016 H016 0.9300 . ?
C016 C01G 1.367(5) . ?
C017 C01J 1.348(5) . ?
C018 H018 0.9300 . ?
C018 C01C 1.409(5) . ?
C019 H019 0.9300 . ?
C019 C01E 1.366(6) . ?
C01A H01A 0.9300 . ?
C01B C01M 1.398(6) . ?
C01B C01O 1.442(6) . ?
C01C H01C 0.9300 . ?
C01C C01I 1.349(5) . ?
C01D H01D 0.9300 . ?
C01D C01N 1.391(6) . ?
C01E H01E 0.9300 . ?
C01F H01F 0.9300 . ?
C01G H01G 0.9300 . ?
C01H H01H 0.9300 . ?
C01H C01L 1.354(5) . ?
C01I C01L 1.345(6) . ?
C01J H01J 0.9300 . ?
C01J C01K 1.404(6) . ?
C01K H01K 0.9300 . ?
C01K C01O 1.397(6) . ?
C01L H01L 0.9300 . ?
C01M H01M 0.9300 . ?
C01M C01N 1.340(6) . ?
C01N H01N 0.9300 . ?
C01O H01O 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00H S001 C009 92.63(13) . . ?
C00O S002 C00C 93.03(15) . . ?
C010 S003 C00R 93.06(18) . . ?
C008 C007 C00H 114.9(3) . . ?
C00I C007 C008 123.3(3) . . ?
C00I C007 C00H 121.8(3) . . ?
C007 C008 C009 112.4(2) . . ?
C00L C008 C007 118.3(3) . . ?
C00L C008 C009 129.2(3) . . ?
C008 C009 S001 109.3(2) . . ?
C00A C009 S001 126.0(2) . . ?
C00A C009 C008 124.7(3) . . ?
C009 C00A H00A 113.8 . . ?
C009 C00A C00B 132.3(3) . . ?
C00B C00A H00A 113.8 . . ?
C00J C00B C00A 125.4(3) . . ?
C00K C00B C00A 117.6(3) . . ?
C00K C00B C00J 117.0(3) . . ?
C00D C00C S002 126.3(2) . . ?
C00D C00C C00G 124.7(3) . . ?
C00G C00C S002 109.0(2) . . ?
C00C C00D H00D 114.1 . . ?
C00C C00D C00F 131.8(3) . . ?
C00F C00D H00D 114.1 . . ?
C00G C00E C00N 122.8(3) . . ?
C00G C00E C00O 115.7(3) . . ?
C00O C00E C00N 121.5(3) . . ?
C00S C00F C00D 117.3(3) . . ?
C00T C00F C00D 126.0(3) . . ?
C00T C00F C00S 116.7(3) . . ?
C00E C00G C00C 112.1(3) . . ?
C00M C00G C00C 129.0(3) . . ?
C00M C00G C00E 118.8(3) . . ?
C007 C00H S001 110.7(2) . . ?
C00U C00H S001 129.4(2) . . ?
C00U C00H C007 119.9(3) . . ?
C007 C00I C00P 116.8(3) . . ?
C007 C00I C011 117.4(3) . . ?
C00P C00I C011 125.8(3) . . ?
C00B C00J H00J 119.3 . . ?
C00W C00J C00B 121.5(3) . . ?
C00W C00J H00J 119.3 . . ?
C00B C00K H00K 118.8 . . ?
C015 C00K C00B 122.5(3) . . ?
C015 C00K H00K 118.8 . . ?
C008 C00L H00L 120.6 . . ?
C008 C00L C00V 118.8(3) . . ?
C00V C00L H00L 120.6 . . ?
C00G C00M H00M 120.7 . . ?
C00G C00M C016 118.7(3) . . ?
C016 C00M H00M 120.7 . . ?
C00E C00N C019 116.4(3) . . ?
C01G C00N C00E 116.5(3) . . ?
C01G C00N C019 127.1(3) . . ?
C00E C00O S002 110.1(2) . . ?
C012 C00O S002 129.1(3) . . ?
C012 C00O C00E 120.7(3) . . ?
C00I C00P H00P 119.9 . . ?
C00V C00P C00I 120.3(3) . . ?
C00V C00P H00P 119.9 . . ?
F005 C00Q C013 118.3(3) . . ?
F005 C00Q C014 119.1(3) . . ?
C013 C00Q C014 122.5(3) . . ?
C017 C00R S003 110.8(3) . . ?
C01F C00R S003 125.9(3) . . ?
C01F C00R C017 123.3(3) . . ?
C00F C00S H00S 118.9 . . ?
C013 C00S C00F 122.2(3) . . ?
C013 C00S H00S 118.9 . . ?
C00F C00T H00T 119.0 . . ?
C014 C00T C00F 122.0(3) . . ?
C014 C00T H00T 119.0 . . ?
C00H C00U H00U 120.6 . . ?
C00H C00U C01A 118.7(3) . . ?
C01A C00U H00U 120.6 . . ?
C00L C00V H00V 118.8 . . ?
C00P C00V C00L 122.4(3) . . ?
C00P C00V H00V 118.8 . . ?
C00J C00W H00W 120.7 . . ?
C00Z C00W C00J 118.6(3) . . ?
C00Z C00W H00W 120.7 . . ?
C018 C00X C01F 123.5(3) . . ?
C01H C00X C018 117.4(4) . . ?
C01H C00X C01F 119.1(4) . . ?
C017 C00Y C010 115.2(3) . . ?
C017 C00Y C01B 125.3(4) . . ?
C01B C00Y C010 119.6(3) . . ?
F004 C00Z C00W 118.6(3) . . ?
F004 C00Z C015 118.4(3) . . ?
C00W C00Z C015 123.0(3) . . ?
C00Y C010 S003 110.1(3) . . ?
C01D C010 S003 130.8(3) . . ?
C01D C010 C00Y 119.1(3) . . ?
C00I C011 H011 120.1 . . ?
C01A C011 C00I 119.8(3) . . ?
C01A C011 H011 120.1 . . ?
C00O C012 H012 120.9 . . ?
C00O C012 C01E 118.1(4) . . ?
C01E C012 H012 120.9 . . ?
C00Q C013 C00S 118.0(3) . . ?
C00Q C013 H013 121.0 . . ?
C00S C013 H013 121.0 . . ?
C00Q C014 C00T 118.5(3) . . ?
C00Q C014 H014 120.8 . . ?
C00T C014 H014 120.8 . . ?
C00K C015 H015 121.3 . . ?
C00Z C015 C00K 117.5(3) . . ?
C00Z C015 H015 121.3 . . ?
C00M C016 H016 118.8 . . ?
C01G C016 C00M 122.4(3) . . ?
C01G C016 H016 118.8 . . ?
C00Y C017 C00R 110.8(3) . . ?
C01J C017 C00R 131.3(4) . . ?
C01J C017 C00Y 117.9(4) . . ?
C00X C018 H018 120.2 . . ?
C01C C018 C00X 119.6(3) . . ?
C01C C018 H018 120.2 . . ?
C00N C019 H019 119.5 . . ?
C01E C019 C00N 120.9(3) . . ?
C01E C019 H019 119.5 . . ?
C00U C01A H01A 118.8 . . ?
C011 C01A C00U 122.4(3) . . ?
C011 C01A H01A 118.8 . . ?
C00Y C01B C01O 114.7(4) . . ?
C01M C01B C00Y 118.7(4) . . ?
C01M C01B C01O 126.6(4) . . ?
C018 C01C H01C 120.8 . . ?
C01I C01C C018 118.5(4) . . ?
C01I C01C H01C 120.8 . . ?
C010 C01D H01D 120.3 . . ?
C010 C01D C01N 119.5(4) . . ?
C01N C01D H01D 120.3 . . ?
C012 C01E H01E 118.8 . . ?
C019 C01E C012 122.3(4) . . ?
C019 C01E H01E 118.8 . . ?
C00R C01F C00X 132.3(4) . . ?
C00R C01F H01F 113.8 . . ?
C00X C01F H01F 113.8 . . ?
C00N C01G H01G 119.6 . . ?
C016 C01G C00N 120.7(3) . . ?
C016 C01G H01G 119.6 . . ?
C00X C01H H01H 118.7 . . ?
C01L C01H C00X 122.5(4) . . ?
C01L C01H H01H 118.7 . . ?
C01C C01I F006 118.5(4) . . ?
C01L C01I F006 118.7(4) . . ?
C01L C01I C01C 122.8(4) . . ?
C017 C01J H01J 119.6 . . ?
C017 C01J C01K 120.8(4) . . ?
C01K C01J H01J 119.6 . . ?
C01J C01K H01K 119.2 . . ?
C01O C01K C01J 121.7(4) . . ?
C01O C01K H01K 119.2 . . ?
C01H C01L H01L 120.4 . . ?
C01I C01L C01H 119.2(4) . . ?
C01I C01L H01L 120.4 . . ?
C01B C01M H01M 119.8 . . ?
C01N C01M C01B 120.4(4) . . ?
C01N C01M H01M 119.8 . . ?
C01D C01N H01N 118.6 . . ?
C01M C01N C01D 122.7(4) . . ?
C01M C01N H01N 118.6 . . ?
C01B C01O H01O 120.2 . . ?
C01K C01O C01B 119.6(4) . . ?
C01K C01O H01O 120.2 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.157
_oxdiff_exptl_absorpt_empirical_full_min 0.860
