# Electronic Supplementary Material (ESI) for ChemComm.
# 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_phen_acene_lt_a
_database_code_depnum_ccdc_archive 'CCDC 2053380'
loop_
_audit_author_name
_audit_author_address
'Abhijeet Agrawal'
;IISER kolkata
India
;
_audit_update_record             
;
2020-12-31 deposited with the CCDC.	2021-08-18 downloaded from the CCDC.
;
_audit_creation_date             2020-12-07
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H36 S'
_chemical_formula_sum            'C44 H36 S'
_chemical_formula_weight         596.79
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H S'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.8904(2)
_cell_length_b                   7.48810(10)
_cell_length_c                   31.9207(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.5840(10)
_cell_angle_gamma                90
_cell_volume                     3018.37(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18951
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      66.0970
_cell_measurement_theta_min      2.7710
_shelx_estimated_absorpt_T_max   0.797
_shelx_estimated_absorpt_T_min   0.717
_exptl_absorpt_coefficient_mu    1.186
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.3
_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  0.0266
_diffrn_reflns_av_unetI/netI     0.0153
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            28335
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        66.522
_diffrn_reflns_theta_max         66.522
_diffrn_reflns_theta_min         4.030
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     57.00 120.00   0.75    1.50    --   26.33 178.00   0.00   84
  2  ω    -12.00 102.00   0.75    1.50    --   26.33  57.00 120.00  152
  3  ω    -12.00 102.00   0.75    1.50    --   26.33  57.00-120.00  152
  4  ω    -12.00 102.00   0.75    1.50    --   26.33  57.00   0.00  152
  5  ω     55.00 121.00   0.75    1.50    --   26.33-178.00 120.00   88
  6  ω    100.00 152.50   0.75    1.50    --   67.17 111.00 -60.00   70
  7  ω    -12.00 114.00   0.75    1.50    --   67.17 -45.00-180.00  168
  8  ω     20.00 146.00   0.75    1.50    --   67.17  45.00  60.00  168
  9  ω     -9.00 103.50   0.75    1.50    --   67.17 -61.00   0.00  150
 10  ω     12.00 115.50   0.75    1.50    --   67.17-111.00-180.00  138
 11  ω    -21.00 153.00   0.75    1.50    --   67.17 -15.00   0.00  232
 12  ω     57.00 150.00   0.75    1.50    --   67.17 178.00 -60.00  124
 13  ω    100.00 152.50   0.75    1.50    --   67.17 111.00  90.00   70
 14  ω     -4.00 108.50   0.75    1.50    --   67.17 -94.00 -90.00  150
 15  ω     36.00 177.00   0.75    1.50    --  108.00  32.00   0.00  188
 16  ω    101.00 177.50   0.75    1.50    --  108.00 104.00  30.00  102
 17  ω     25.00 178.00   0.75    1.50    --  108.00 -32.00 -30.00  204
 18  ω     25.00 118.00   0.75    1.50    --  108.00-119.00  81.15  124
 19  ω    101.00 177.50   0.75    1.50    --  108.00 104.00  60.00  102
 20  ω     23.00 150.50   0.75    1.50    --  108.00 -77.00   0.00  170
 21  ω     28.00 157.00   0.75    1.50    --  108.00 -43.00  90.00  172
 22  ω     19.00 157.00   0.75    1.50    --  108.00 -89.00-120.00  184
 23  ω     25.00 144.25   0.75    1.50    --  108.00 -32.00 120.00  159
 24  ω    112.00 167.50   0.75    1.50    --  108.00 138.00  90.00   74
 25  ω     90.50 116.00   0.75    1.50    --  108.00-111.00  -1.10   34
 26  ω     49.00  75.25   0.75    1.50    --  108.00  32.00  90.00   35
 27  ω     89.00 174.50   0.75    1.50    --  108.00  32.00  90.00  114
 28  ω     42.00  96.00   0.75    1.50    --  108.00-104.00-120.00   72
 29  ω     29.00  55.25   0.75    1.50    --  108.00 -77.00-120.00   35
 30  ω     31.00  67.00   0.75    1.50    --  108.00  11.00 -90.00   48
 31  ω     99.00 125.25   0.75    1.50    --  108.00 -65.00 -90.00   35
 32  ω     30.00  74.25   0.75    1.50    --  108.00 -65.00 -90.00   59
 33  ω     79.00 105.25   0.75    1.50    --  108.00 -45.00 108.84   35
 34  ω    115.00 177.25   0.75    1.50    --  108.00 104.00 150.00   83
 35  ω    120.00 146.25   0.75    1.50    --  108.00 138.00   0.00   35
 36  ω     21.00 102.00   0.75    1.50    --  108.00-104.00  90.00  108
 37  ω    105.00 137.25   0.75    1.50    --  108.00 104.00 -90.00   43
 38  ω    131.00 177.50   0.75    1.50    --  108.00 104.00 -60.00   62
 39  ω     82.00 108.25   0.75    1.50    --  108.00 -54.00  60.00   35
 40  ω     84.00 129.00   0.75    1.50    --  108.00 -77.00-120.00   60
 41  ω     90.00 116.25   0.75    1.50    --  108.00 138.00   0.00   35
 42  ω    102.00 128.25   0.75    1.50    --  108.00 104.00-180.00   35
 43  ω    129.00 155.25   0.75    1.50    --  108.00 104.00-180.00   35
 44  ω     31.00  67.00   0.75    1.50    --  108.00 -54.00  60.00   48
 45  ω     21.00  94.50   0.75    1.50    --  108.00-104.00  30.00   98
 46  ω     72.00 112.50   0.75    1.50    --  108.00-104.00   0.00   54
 47  ω    102.00 139.50   0.75    1.50    --  108.00 104.00-150.00   50
 48  ω     29.00  55.25   0.75    1.50    --  108.00 -45.00 108.84   35
 49  ω    129.00 155.25   0.75    1.50    --  108.00 138.00 -90.00   35
 50  ω     29.00 113.00   0.75    1.50    --  108.00-115.00 -51.13  112
 51  ω     87.00 113.25   0.75    1.50    --  108.00  65.00 -90.00   35
 52  ω     27.00 121.50   0.75    1.50    --  108.00-125.00-163.64  126
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0350283000
_diffrn_orient_matrix_UB_12      0.0987504000
_diffrn_orient_matrix_UB_13      -0.0371572000
_diffrn_orient_matrix_UB_21      0.1149547000
_diffrn_orient_matrix_UB_22      0.0029783000
_diffrn_orient_matrix_UB_23      0.0254614000
_diffrn_orient_matrix_UB_31      0.0210271000
_diffrn_orient_matrix_UB_32      -0.1804613000
_diffrn_orient_matrix_UB_33      -0.0199312000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus 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                5145
_reflns_number_total             5254
_reflns_odcompleteness_completeness 97.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_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         0.260
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         5254
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0338
_refine_ls_restrained_S_all      1.065
_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)+(0.0429P)²+1.5763P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0875
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00L(H00A,H00B), C00Q(H00C,H00D), C00T(H00E,H00F), C00Y(H00G,H00H), C010(H01A,
 H01B), C018(H01F,H01G)
2.b Aromatic/amide H refined with riding coordinates:
 C006(H006), C00I(H00I), C00N(H00N), C00O(H00O), C00P(H00P), C00R(H00R),
 C00S(H00S), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Z(H00Z),
 C011(H011), C012(H012), C013(H013), C014(H014), C016(H016), C017(H017)
2.c Idealised Me refined as rotating group:
 C015(H01C,H01D,H01E), C019(H01H,H01I,H01J)
;
_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 0.50417(2) 0.72442(4) 0.37576(2) 0.01440(10) Uani 1 1 d . . . . .
C002 C 0.46415(10) 0.69836(16) 0.28409(4) 0.0141(3) Uani 1 1 d . . . . .
C003 C 0.27821(10) 0.63254(17) 0.24845(4) 0.0141(3) Uani 1 1 d . . . . .
C004 C 0.30676(10) 0.63630(17) 0.36871(4) 0.0142(3) Uani 1 1 d . . . . .
C005 C 0.42326(10) 0.65609(17) 0.20540(4) 0.0153(3) Uani 1 1 d . . . . .
C006 C 0.21233(10) 0.59063(17) 0.38145(4) 0.0152(3) Uani 1 1 d . . . . .
H006 H 0.157458 0.538259 0.361944 0.018 Uiso 1 1 calc R . . . .
C007 C 0.20025(10) 0.62280(17) 0.42268(4) 0.0151(3) Uani 1 1 d . . . . .
C008 C 0.38712(10) 0.66251(16) 0.24633(4) 0.0139(3) Uani 1 1 d . . . . .
C009 C 0.32732(10) 0.63671(16) 0.32578(4) 0.0140(3) Uani 1 1 d . . . . .
C00A C 0.38800(10) 0.71146(16) 0.44313(4) 0.0144(3) Uani 1 1 d . . . . .
C00B C 0.43126(10) 0.68311(16) 0.32389(4) 0.0138(3) Uani 1 1 d . . . . .
C00C C 0.46279(11) 0.78132(17) 0.51981(4) 0.0171(3) Uani 1 1 d . . . . .
C00D C 0.35570(11) 0.81671(17) 0.52604(4) 0.0175(3) Uani 1 1 d . . . . .
C00E C 0.47912(10) 0.73687(17) 0.47839(4) 0.0157(3) Uani 1 1 d . . . . .
C00F C 0.57059(10) 0.75849(17) 0.28033(4) 0.0148(3) Uani 1 1 d . . . . .
C00G C 0.39474(10) 0.68584(17) 0.39954(4) 0.0142(3) Uani 1 1 d . . . . .
C00H C 0.59078(10) 0.80531(17) 0.23968(4) 0.0170(3) Uani 1 1 d . . . . .
C00I C 0.25191(10) 0.61583(17) 0.28804(4) 0.0143(3) Uani 1 1 d . . . . .
H00I H 0.182251 0.590024 0.289656 0.017 Uiso 1 1 calc R . . . .
C00J C 0.28519(10) 0.70508(17) 0.45225(4) 0.0150(3) Uani 1 1 d . . . . .
C00K C 0.26896(11) 0.78543(17) 0.49231(4) 0.0164(3) Uani 1 1 d . . . . .
C00L C 0.18804(10) 0.63135(17) 0.20938(4) 0.0154(3) Uani 1 1 d . . . . .
H00A H 0.179941 0.510639 0.198174 0.018 Uiso 1 1 calc R . . . .
H00B H 0.208062 0.706456 0.187551 0.018 Uiso 1 1 calc R . . . .
C00M C 0.51812(11) 0.74201(17) 0.20135(4) 0.0170(3) Uani 1 1 d . . . . .
C00N C 0.16878(11) 0.85089(18) 0.49630(4) 0.0194(3) Uani 1 1 d . . . . .
H00N H 0.112347 0.842122 0.473117 0.023 Uiso 1 1 calc R . . . .
C00O C 0.40304(11) 0.5492(2) 0.13211(4) 0.0223(3) Uani 1 1 d . . . . .
H00O H 0.366000 0.481769 0.109518 0.027 Uiso 1 1 calc R . . . .
C00P C 0.58347(11) 0.70491(18) 0.47355(4) 0.0189(3) Uani 1 1 d . . . . .
H00P H 0.595337 0.671208 0.446866 0.023 Uiso 1 1 calc R . . . .
C00Q C -0.00527(10) 0.61382(19) 0.41536(4) 0.0178(3) Uani 1 1 d . . . . .
H00C H -0.007102 0.742728 0.418115 0.021 Uiso 1 1 calc R . . . .
H00D H -0.019511 0.584467 0.385152 0.021 Uiso 1 1 calc R . . . .
C00R C 0.37020(10) 0.55343(18) 0.17065(4) 0.0187(3) Uani 1 1 d . . . . .
H00R H 0.311406 0.486644 0.173781 0.022 Uiso 1 1 calc R . . . .
C00S C 0.66882(11) 0.72192(19) 0.50709(4) 0.0218(3) Uani 1 1 d . . . . .
H00S H 0.737094 0.701660 0.502791 0.026 Uiso 1 1 calc R . . . .
C00T C 0.08079(10) 0.69475(18) 0.21706(4) 0.0159(3) Uani 1 1 d . . . . .
H00E H 0.054514 0.610536 0.235549 0.019 Uiso 1 1 calc R . . . .
H00F H 0.089090 0.809715 0.231351 0.019 Uiso 1 1 calc R . . . .
C00U C 0.68753(11) 0.88717(18) 0.23722(4) 0.0210(3) Uani 1 1 d . . . . .
H00U H 0.697905 0.928911 0.210930 0.025 Uiso 1 1 calc R . . . .
C00V C 0.15245(11) 0.92746(19) 0.53367(4) 0.0220(3) Uani 1 1 d . . . . .
H00V H 0.085863 0.970486 0.535554 0.026 Uiso 1 1 calc R . . . .
C00W C 0.33605(11) 0.89001(18) 0.56444(4) 0.0209(3) Uani 1 1 d . . . . .
H00W H 0.392289 0.904751 0.587487 0.025 Uiso 1 1 calc R . . . .
C00X C 0.76713(11) 0.90711(19) 0.27263(5) 0.0233(3) Uani 1 1 d . . . . .
H00X H 0.830338 0.962465 0.270343 0.028 Uiso 1 1 calc R . . . .
C00Y C 0.00114(10) 0.71133(18) 0.17500(4) 0.0174(3) Uani 1 1 d . . . . .
H00G H -0.005215 0.596882 0.160478 0.021 Uiso 1 1 calc R . . . .
H00H H 0.027311 0.797170 0.156859 0.021 Uiso 1 1 calc R . . . .
C00Z C 0.55137(11) 0.79633(19) 0.55343(4) 0.0220(3) Uani 1 1 d . . . . .
H00Z H 0.540979 0.825370 0.580618 0.026 Uiso 1 1 calc R . . . .
C010 C 0.10429(10) 0.54382(18) 0.43667(4) 0.0166(3) Uani 1 1 d . . . . .
H01A H 0.112823 0.562411 0.467242 0.020 Uiso 1 1 calc R . . . .
H01B H 0.104998 0.415888 0.431962 0.020 Uiso 1 1 calc R . . . .
C011 C 0.54922(11) 0.73822(19) 0.16139(4) 0.0214(3) Uani 1 1 d . . . . .
H011 H 0.609919 0.799305 0.158126 0.026 Uiso 1 1 calc R . . . .
C012 C 0.65572(11) 0.77374(18) 0.31558(4) 0.0193(3) Uani 1 1 d . . . . .
H012 H 0.646368 0.735171 0.342268 0.023 Uiso 1 1 calc R . . . .
C013 C 0.65247(11) 0.76954(19) 0.54744(4) 0.0237(3) Uani 1 1 d . . . . .
H013 H 0.709736 0.783037 0.570125 0.028 Uiso 1 1 calc R . . . .
C014 C 0.23661(12) 0.94000(19) 0.56871(4) 0.0231(3) Uani 1 1 d . . . . .
H014 H 0.225144 0.982109 0.594812 0.028 Uiso 1 1 calc R . . . .
C015 C -0.10790(11) 0.77026(19) 0.18126(5) 0.0217(3) Uani 1 1 d . . . . .
H01C H -0.155412 0.776930 0.153981 0.033 Uiso 1 1 calc GR . . . .
H01D H -0.102560 0.885559 0.194673 0.033 Uiso 1 1 calc GR . . . .
H01E H -0.134422 0.685414 0.199066 0.033 Uiso 1 1 calc GR . . . .
C016 C 0.49179(11) 0.6463(2) 0.12722(4) 0.0241(3) Uani 1 1 d . . . . .
H016 H 0.512212 0.648930 0.100888 0.029 Uiso 1 1 calc R . . . .
C017 C 0.75219(11) 0.8437(2) 0.31186(5) 0.0227(3) Uani 1 1 d . . . . .
H017 H 0.807328 0.848597 0.335616 0.027 Uiso 1 1 calc R . . . .
C018 C -0.08948(10) 0.5300(2) 0.43649(5) 0.0242(3) Uani 1 1 d . . . . .
H01F H -0.076980 0.402316 0.438812 0.029 Uiso 1 1 calc R . . . .
H01G H -0.081256 0.577090 0.465282 0.029 Uiso 1 1 calc R . . . .
C019 C -0.20278(11) 0.5612(2) 0.41330(5) 0.0260(3) Uani 1 1 d . . . . .
H01H H -0.211200 0.520572 0.384287 0.039 Uiso 1 1 calc GR . . . .
H01I H -0.218737 0.686352 0.413519 0.039 Uiso 1 1 calc GR . . . .
H01J H -0.250104 0.496308 0.427421 0.039 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
S001 C00B 1.7596(12) . ?
S001 C00G 1.7548(12) . ?
C002 C008 1.4249(17) . ?
C002 C00B 1.4222(17) . ?
C002 C00F 1.4716(18) . ?
C003 C008 1.4366(17) . ?
C003 C00I 1.3781(17) . ?
C003 C00L 1.5246(17) . ?
C004 C006 1.4010(18) . ?
C004 C009 1.4470(17) . ?
C004 C00G 1.3944(18) . ?
C005 C008 1.4733(17) . ?
C005 C00M 1.4105(19) . ?
C005 C00R 1.4088(19) . ?
C006 H006 0.9300 . ?
C006 C007 1.3770(17) . ?
C007 C00J 1.4334(18) . ?
C007 C010 1.5170(17) . ?
C009 C00B 1.3970(18) . ?
C009 C00I 1.3967(17) . ?
C00A C00E 1.4668(18) . ?
C00A C00G 1.4242(17) . ?
C00A C00J 1.4137(18) . ?
C00C C00D 1.4580(19) . ?
C00C C00E 1.4197(18) . ?
C00C C00Z 1.4057(19) . ?
C00D C00K 1.4074(19) . ?
C00D C00W 1.4115(19) . ?
C00E C00P 1.4049(19) . ?
C00F C00H 1.4178(18) . ?
C00F C012 1.4097(19) . ?
C00H C00M 1.4624(19) . ?
C00H C00U 1.4059(19) . ?
C00I H00I 0.9300 . ?
C00J C00K 1.4658(18) . ?
C00K C00N 1.4108(19) . ?
C00L H00A 0.9700 . ?
C00L H00B 0.9700 . ?
C00L C00T 1.5273(17) . ?
C00M C011 1.4122(18) . ?
C00N H00N 0.9300 . ?
C00N C00V 1.3772(19) . ?
C00O H00O 0.9300 . ?
C00O C00R 1.3793(18) . ?
C00O C016 1.390(2) . ?
C00P H00P 0.9300 . ?
C00P C00S 1.3784(19) . ?
C00Q H00C 0.9700 . ?
C00Q H00D 0.9700 . ?
C00Q C010 1.5316(17) . ?
C00Q C018 1.5235(18) . ?
C00R H00R 0.9300 . ?
C00S H00S 0.9300 . ?
C00S C013 1.393(2) . ?
C00T H00E 0.9700 . ?
C00T H00F 0.9700 . ?
C00T C00Y 1.5226(17) . ?
C00U H00U 0.9300 . ?
C00U C00X 1.374(2) . ?
C00V H00V 0.9300 . ?
C00V C014 1.396(2) . ?
C00W H00W 0.9300 . ?
C00W C014 1.368(2) . ?
C00X H00X 0.9300 . ?
C00X C017 1.388(2) . ?
C00Y H00G 0.9700 . ?
C00Y H00H 0.9700 . ?
C00Y C015 1.5242(18) . ?
C00Z H00Z 0.9300 . ?
C00Z C013 1.369(2) . ?
C010 H01A 0.9700 . ?
C010 H01B 0.9700 . ?
C011 H011 0.9300 . ?
C011 C016 1.374(2) . ?
C012 H012 0.9300 . ?
C012 C017 1.3765(19) . ?
C013 H013 0.9300 . ?
C014 H014 0.9300 . ?
C015 H01C 0.9600 . ?
C015 H01D 0.9600 . ?
C015 H01E 0.9600 . ?
C016 H016 0.9300 . ?
C017 H017 0.9300 . ?
C018 H01F 0.9700 . ?
C018 H01G 0.9700 . ?
C018 C019 1.5171(19) . ?
C019 H01H 0.9600 . ?
C019 H01I 0.9600 . ?
C019 H01J 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
C00G S001 C00B 93.11(6) . . ?
C008 C002 C00F 119.43(11) . . ?
C00B C002 C008 117.27(11) . . ?
C00B C002 C00F 123.20(11) . . ?
C008 C003 C00L 123.65(11) . . ?
C00I C003 C008 118.69(11) . . ?
C00I C003 C00L 117.51(11) . . ?
C006 C004 C009 127.63(11) . . ?
C00G C004 C006 119.40(11) . . ?
C00G C004 C009 112.96(11) . . ?
C00M C005 C008 120.06(12) . . ?
C00R C005 C008 121.74(12) . . ?
C00R C005 C00M 117.99(12) . . ?
C004 C006 H006 119.8 . . ?
C007 C006 C004 120.42(12) . . ?
C007 C006 H006 119.8 . . ?
C006 C007 C00J 119.12(11) . . ?
C006 C007 C010 117.94(11) . . ?
C00J C007 C010 122.27(11) . . ?
C002 C008 C003 120.74(11) . . ?
C002 C008 C005 117.74(11) . . ?
C003 C008 C005 121.51(11) . . ?
C00B C009 C004 113.65(11) . . ?
C00I C009 C004 126.05(11) . . ?
C00I C009 C00B 119.86(11) . . ?
C00G C00A C00E 124.78(12) . . ?
C00J C00A C00E 119.06(11) . . ?
C00J C00A C00G 116.12(11) . . ?
C002 C00B S001 128.88(10) . . ?
C009 C00B S001 109.79(9) . . ?
C009 C00B C002 121.27(11) . . ?
C00E C00C C00D 119.42(12) . . ?
C00Z C00C C00D 121.84(12) . . ?
C00Z C00C C00E 118.70(13) . . ?
C00K C00D C00C 119.60(12) . . ?
C00K C00D C00W 118.39(12) . . ?
C00W C00D C00C 121.94(12) . . ?
C00C C00E C00A 119.96(12) . . ?
C00P C00E C00A 122.03(12) . . ?
C00P C00E C00C 117.81(12) . . ?
C00H C00F C002 119.73(12) . . ?
C012 C00F C002 123.27(12) . . ?
C012 C00F C00H 117.00(12) . . ?
C004 C00G S001 110.43(9) . . ?
C004 C00G C00A 121.65(11) . . ?
C00A C00G S001 127.76(10) . . ?
C00F C00H C00M 118.76(12) . . ?
C00U C00H C00F 119.13(12) . . ?
C00U C00H C00M 121.39(12) . . ?
C003 C00I C009 121.60(11) . . ?
C003 C00I H00I 119.2 . . ?
C009 C00I H00I 119.2 . . ?
C007 C00J C00K 121.81(12) . . ?
C00A C00J C007 120.17(11) . . ?
C00A C00J C00K 118.02(11) . . ?
C00D C00K C00J 120.34(12) . . ?
C00D C00K C00N 118.30(12) . . ?
C00N C00K C00J 120.99(12) . . ?
C003 C00L H00A 108.4 . . ?
C003 C00L H00B 108.4 . . ?
C003 C00L C00T 115.65(10) . . ?
H00A C00L H00B 107.4 . . ?
C00T C00L H00A 108.4 . . ?
C00T C00L H00B 108.4 . . ?
C005 C00M C00H 119.50(12) . . ?
C005 C00M C011 118.84(12) . . ?
C011 C00M C00H 120.80(12) . . ?
C00K C00N H00N 119.2 . . ?
C00V C00N C00K 121.64(13) . . ?
C00V C00N H00N 119.2 . . ?
C00R C00O H00O 120.2 . . ?
C00R C00O C016 119.67(13) . . ?
C016 C00O H00O 120.2 . . ?
C00E C00P H00P 118.9 . . ?
C00S C00P C00E 122.10(13) . . ?
C00S C00P H00P 118.9 . . ?
H00C C00Q H00D 108.2 . . ?
C010 C00Q H00C 109.7 . . ?
C010 C00Q H00D 109.7 . . ?
C018 C00Q H00C 109.7 . . ?
C018 C00Q H00D 109.7 . . ?
C018 C00Q C010 109.75(11) . . ?
C005 C00R H00R 119.1 . . ?
C00O C00R C005 121.83(13) . . ?
C00O C00R H00R 119.1 . . ?
C00P C00S H00S 120.1 . . ?
C00P C00S C013 119.77(13) . . ?
C013 C00S H00S 120.1 . . ?
C00L C00T H00E 109.5 . . ?
C00L C00T H00F 109.5 . . ?
H00E C00T H00F 108.1 . . ?
C00Y C00T C00L 110.83(10) . . ?
C00Y C00T H00E 109.5 . . ?
C00Y C00T H00F 109.5 . . ?
C00H C00U H00U 119.1 . . ?
C00X C00U C00H 121.73(13) . . ?
C00X C00U H00U 119.1 . . ?
C00N C00V H00V 120.2 . . ?
C00N C00V C014 119.51(13) . . ?
C014 C00V H00V 120.2 . . ?
C00D C00W H00W 119.1 . . ?
C014 C00W C00D 121.87(13) . . ?
C014 C00W H00W 119.1 . . ?
C00U C00X H00X 120.4 . . ?
C00U C00X C017 119.28(13) . . ?
C017 C00X H00X 120.4 . . ?
C00T C00Y H00G 109.1 . . ?
C00T C00Y H00H 109.1 . . ?
C00T C00Y C015 112.61(11) . . ?
H00G C00Y H00H 107.8 . . ?
C015 C00Y H00G 109.1 . . ?
C015 C00Y H00H 109.1 . . ?
C00C C00Z H00Z 118.9 . . ?
C013 C00Z C00C 122.11(13) . . ?
C013 C00Z H00Z 118.9 . . ?
C007 C010 C00Q 118.01(11) . . ?
C007 C010 H01A 107.8 . . ?
C007 C010 H01B 107.8 . . ?
C00Q C010 H01A 107.8 . . ?
C00Q C010 H01B 107.8 . . ?
H01A C010 H01B 107.1 . . ?
C00M C011 H011 119.3 . . ?
C016 C011 C00M 121.45(13) . . ?
C016 C011 H011 119.3 . . ?
C00F C012 H012 118.9 . . ?
C017 C012 C00F 122.28(13) . . ?
C017 C012 H012 118.9 . . ?
C00S C013 H013 120.3 . . ?
C00Z C013 C00S 119.46(13) . . ?
C00Z C013 H013 120.3 . . ?
C00V C014 H014 120.2 . . ?
C00W C014 C00V 119.64(12) . . ?
C00W C014 H014 120.2 . . ?
C00Y C015 H01C 109.5 . . ?
C00Y C015 H01D 109.5 . . ?
C00Y C015 H01E 109.5 . . ?
H01C C015 H01D 109.5 . . ?
H01C C015 H01E 109.5 . . ?
H01D C015 H01E 109.5 . . ?
C00O C016 H016 120.1 . . ?
C011 C016 C00O 119.81(12) . . ?
C011 C016 H016 120.1 . . ?
C00X C017 H017 120.0 . . ?
C012 C017 C00X 119.95(13) . . ?
C012 C017 H017 120.0 . . ?
C00Q C018 H01F 108.5 . . ?
C00Q C018 H01G 108.5 . . ?
H01F C018 H01G 107.5 . . ?
C019 C018 C00Q 114.98(12) . . ?
C019 C018 H01F 108.5 . . ?
C019 C018 H01G 108.5 . . ?
C018 C019 H01H 109.5 . . ?
C018 C019 H01I 109.5 . . ?
C018 C019 H01J 109.5 . . ?
H01H C019 H01I 109.5 . . ?
H01H C019 H01J 109.5 . . ?
H01I C019 H01J 109.5 . . ?

_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 1.493
_oxdiff_exptl_absorpt_empirical_full_min 0.756
