# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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. 
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data_PFP_150K
_database_code_depnum_ccdc_archive 'CCDC 1999747'
loop_
_audit_author_name
_audit_author_address
'Marc Little'
;University of Liverpool
United Kingdom
;
_audit_update_record             
;
2020-04-28 deposited with the CCDC.	2020-07-28 downloaded from the CCDC.
;
_audit_creation_date             2016-11-03
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.08.23 svn.r3337 for OlexSys, GUI svn.r5217)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H18'
_chemical_formula_sum            'C25 H18'
_chemical_formula_weight         318.39
_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'

_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                   7.9704(15)
_cell_length_b                   5.7466(10)
_cell_length_c                   36.314(7)
_cell_angle_alpha                90
_cell_angle_beta                 95.924(4)
_cell_angle_gamma                90
_cell_volume                     1654.4(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6302
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.34
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1237 before and 0.0616 after correction.
 The Ratio of minimum to maximum transmission not present.
 The λ/2 correction factor is Not present
 
For component 2:
 wR2(int) was 0.1305 before and 0.0620 after correction.
 The Ratio of minimum to maximum transmission is 0.62.
 The λ/2 correction factor is Not present

Final HKLF 4 output contains 26353 reflections, Rint = 0.0532
 (13299 with I > 3sig(I), Rint = 0.0466)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             672
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.448
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3387
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.378
_diffrn_reflns_theta_min         2.255
_diffrn_ambient_temperature      150
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2863
_reflns_number_total             3387
_reflns_special_details          
;
 _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 v8.34A (Bruker, 2013)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.219
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.043
_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     227
_refine_ls_number_reflns         3387
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0524
_refine_ls_restrained_S_all      1.065
_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)+(0.0487P)²+0.6535P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1309
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.667(2) 0.333(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C6(H6), C8(H8), C11(H11), C12(H12), C15(H15),
 C17(H17), C18(H18), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
C1 C 0.8156(3) 0.8503(4) 0.46850(6) 0.0506(6) Uani 1 1 d . . . . .
H1 H 0.8960 0.7607 0.4835 0.061 Uiso 1 1 calc R . . . .
C2 C 0.7295(3) 1.0275(4) 0.48410(6) 0.0475(6) Uani 1 1 d . . . . .
H2 H 0.7490 1.0593 0.5099 0.057 Uiso 1 1 calc R . . . .
C3 C 0.6156(3) 1.1565(5) 0.46189(6) 0.0536(6) Uani 1 1 d . . . . .
H3 H 0.5579 1.2811 0.4723 0.064 Uiso 1 1 calc R . . . .
C4 C 0.5831(3) 1.1077(4) 0.42426(6) 0.0459(6) Uani 1 1 d . . . . .
H4 H 0.5025 1.1984 0.4095 0.055 Uiso 1 1 calc R . . . .
C5 C 0.6665(2) 0.9290(3) 0.40798(5) 0.0310(4) Uani 1 1 d . . . . .
C6 C 0.7849(3) 0.8026(4) 0.43090(6) 0.0446(5) Uani 1 1 d . . . . .
H6 H 0.8460 0.6812 0.4206 0.053 Uiso 1 1 calc R . . . .
C7 C 0.6315(2) 0.8723(3) 0.36776(5) 0.0276(4) Uani 1 1 d . . . . .
C8 C 0.5376(2) 1.0228(3) 0.34307(5) 0.0278(4) Uani 1 1 d . . . . .
H8 H 0.4930 1.1628 0.3520 0.033 Uiso 1 1 calc R . . . .
C9 C 0.5093(2) 0.9687(3) 0.30571(5) 0.0256(4) Uani 1 1 d . . . . .
C10 C 0.5754(2) 0.7633(3) 0.29199(5) 0.0243(4) Uani 1 1 d . . . . .
C11 C 0.6668(2) 0.6103(3) 0.31599(5) 0.0289(4) Uani 1 1 d . . . . .
H11 H 0.7110 0.4704 0.3069 0.035 Uiso 1 1 calc R . . . .
C12 C 0.6926(2) 0.6649(3) 0.35340(5) 0.0314(4) Uani 1 1 d . . . . .
H12 H 0.7534 0.5588 0.3698 0.038 Uiso 1 1 calc R . . . .
C13 C 0.4152(2) 1.1038(3) 0.27450(5) 0.0280(4) Uani 1 1 d . . . . .
H13A H 0.4614 1.2630 0.2729 0.034 Uiso 1 1 calc R . . . .
H13B H 0.2935 1.1140 0.2776 0.034 Uiso 1 1 calc R . . . .
C14 C 0.4444(2) 0.9622(3) 0.24073(5) 0.0243(4) Uani 1 1 d . . . . .
C15 C 0.3942(2) 1.0048(3) 0.20366(5) 0.0260(4) Uani 1 1 d . . . . .
H15 H 0.3354 1.1442 0.1966 0.031 Uiso 1 1 calc R . . . .
C16 C 0.4293(2) 0.8438(3) 0.17640(5) 0.0251(4) Uani 1 1 d . . . . .
C17 C 0.5166(2) 0.6389(3) 0.18802(5) 0.0281(4) Uani 1 1 d . . . . .
H17 H 0.5392 0.5265 0.1700 0.034 Uiso 1 1 calc R . . . .
C18 C 0.5704(2) 0.5966(3) 0.22492(5) 0.0274(4) Uani 1 1 d . . . . .
H18 H 0.6311 0.4586 0.2320 0.033 Uiso 1 1 calc R . . . .
C19 C 0.5344(2) 0.7587(3) 0.25156(5) 0.0240(4) Uani 1 1 d . . . . .
C20 C 0.3803(2) 0.8880(3) 0.13626(5) 0.0273(4) Uani 1 1 d . . . . .
C21 C 0.2678(3) 1.0634(4) 0.12404(6) 0.0448(5) Uani 1 1 d . . . . .
H21 H 0.2177 1.1552 0.1417 0.054 Uiso 1 1 calc R . . . .
C22 C 0.2271(3) 1.1073(4) 0.08657(6) 0.0502(6) Uani 1 1 d . . . . .
H22 H 0.1502 1.2288 0.0791 0.060 Uiso 1 1 calc R . . . .
C23 C 0.2961(3) 0.9785(4) 0.06030(6) 0.0397(5) Uani 1 1 d . . . . .
H23 H 0.2675 1.0094 0.0347 0.048 Uiso 1 1 calc R . . . .
C24 C 0.4079(3) 0.8029(4) 0.07152(6) 0.0458(5) Uani 1 1 d . . . . .
H24 H 0.4565 0.7117 0.0536 0.055 Uiso 1 1 calc R . . . .
C25 C 0.4496(3) 0.7588(4) 0.10899(6) 0.0420(5) Uani 1 1 d . . . . .
H25 H 0.5273 0.6378 0.1162 0.050 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
C1 H1 0.9500 . ?
C1 C2 1.382(3) . ?
C1 C6 1.389(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.369(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.393(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(3) . ?
C5 C6 1.396(3) . ?
C5 C7 1.494(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.405(2) . ?
C7 C12 1.408(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.387(2) . ?
C9 C10 1.405(2) . ?
C9 C13 1.508(2) . ?
C10 C11 1.390(2) . ?
C10 C19 1.471(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.388(3) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.510(2) . ?
C14 C15 1.386(2) . ?
C14 C19 1.407(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.404(2) . ?
C16 C17 1.410(2) . ?
C16 C20 1.491(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.394(2) . ?
C20 C21 1.391(3) . ?
C20 C25 1.397(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.389(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.367(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.379(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.390(3) . ?
C25 H25 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
C2 C1 H1 119.9 . . ?
C2 C1 C6 120.3(2) . . ?
C6 C1 H1 119.9 . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 119.0(2) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 120.9(2) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.2(2) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 C6 117.04(18) . . ?
C4 C5 C7 121.89(18) . . ?
C6 C5 C7 121.07(18) . . ?
C1 C6 C5 121.5(2) . . ?
C1 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C8 C7 C5 121.55(16) . . ?
C8 C7 C12 117.82(17) . . ?
C12 C7 C5 120.63(17) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.55(16) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 C10 120.40(16) . . ?
C8 C9 C13 129.61(16) . . ?
C10 C9 C13 109.97(15) . . ?
C9 C10 C19 108.44(15) . . ?
C11 C10 C9 120.04(17) . . ?
C11 C10 C19 131.48(16) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 C10 119.06(17) . . ?
C12 C11 H11 120.5 . . ?
C7 C12 H12 118.9 . . ?
C11 C12 C7 122.10(17) . . ?
C11 C12 H12 118.9 . . ?
C9 C13 H13A 111.1 . . ?
C9 C13 H13B 111.1 . . ?
C9 C13 C14 103.10(13) . . ?
H13A C13 H13B 109.1 . . ?
C14 C13 H13A 111.1 . . ?
C14 C13 H13B 111.1 . . ?
C15 C14 C13 129.84(16) . . ?
C15 C14 C19 120.41(16) . . ?
C19 C14 C13 109.74(15) . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.67(16) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 C17 117.86(16) . . ?
C15 C16 C20 121.72(15) . . ?
C17 C16 C20 120.41(16) . . ?
C16 C17 H17 119.0 . . ?
C18 C17 C16 122.00(17) . . ?
C18 C17 H17 119.0 . . ?
C17 C18 H18 120.4 . . ?
C17 C18 C19 119.25(16) . . ?
C19 C18 H18 120.4 . . ?
C14 C19 C10 108.57(15) . . ?
C18 C19 C10 131.63(16) . . ?
C18 C19 C14 119.79(16) . . ?
C21 C20 C16 122.05(17) . . ?
C21 C20 C25 116.63(18) . . ?
C25 C20 C16 121.30(16) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 C20 121.5(2) . . ?
C22 C21 H21 119.3 . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 121.0(2) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 120.5 . . ?
C22 C23 C24 118.93(19) . . ?
C24 C23 H23 120.5 . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.3(2) . . ?
C25 C24 H24 119.8 . . ?
C20 C25 H25 119.2 . . ?
C24 C25 C20 121.65(19) . . ?
C24 C25 H25 119.2 . . ?

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
C1 C2 C3 C4 1.5(4) . . . . ?
C2 C1 C6 C5 -0.6(4) . . . . ?
C2 C3 C4 C5 -0.8(4) . . . . ?
C3 C4 C5 C6 -0.6(3) . . . . ?
C3 C4 C5 C7 179.2(2) . . . . ?
C4 C5 C6 C1 1.3(3) . . . . ?
C4 C5 C7 C8 12.4(3) . . . . ?
C4 C5 C7 C12 -167.78(19) . . . . ?
C5 C7 C8 C9 178.79(16) . . . . ?
C5 C7 C12 C11 -177.98(17) . . . . ?
C6 C1 C2 C3 -0.8(4) . . . . ?
C6 C5 C7 C8 -167.89(19) . . . . ?
C6 C5 C7 C12 12.0(3) . . . . ?
C7 C5 C6 C1 -178.5(2) . . . . ?
C7 C8 C9 C10 -0.5(3) . . . . ?
C7 C8 C9 C13 -179.20(17) . . . . ?
C8 C7 C12 C11 1.9(3) . . . . ?
C8 C9 C10 C11 1.3(2) . . . . ?
C8 C9 C10 C19 -176.67(15) . . . . ?
C8 C9 C13 C14 174.99(18) . . . . ?
C9 C10 C11 C12 -0.6(3) . . . . ?
C9 C10 C19 C14 0.41(19) . . . . ?
C9 C10 C19 C18 179.79(17) . . . . ?
C9 C13 C14 C15 -177.18(17) . . . . ?
C9 C13 C14 C19 4.07(17) . . . . ?
C10 C9 C13 C14 -3.82(18) . . . . ?
C10 C11 C12 C7 -1.1(3) . . . . ?
C11 C10 C19 C14 -177.30(17) . . . . ?
C11 C10 C19 C18 2.1(3) . . . . ?
C12 C7 C8 C9 -1.1(3) . . . . ?
C13 C9 C10 C11 -179.72(15) . . . . ?
C13 C9 C10 C19 2.26(19) . . . . ?
C13 C14 C15 C16 -177.41(16) . . . . ?
C13 C14 C19 C10 -2.91(18) . . . . ?
C13 C14 C19 C18 177.62(15) . . . . ?
C14 C15 C16 C17 0.1(2) . . . . ?
C14 C15 C16 C20 -178.50(15) . . . . ?
C15 C14 C19 C10 178.21(15) . . . . ?
C15 C14 C19 C18 -1.3(2) . . . . ?
C15 C16 C17 C18 -1.4(3) . . . . ?
C15 C16 C20 C21 -13.8(3) . . . . ?
C15 C16 C20 C25 164.19(18) . . . . ?
C16 C17 C18 C19 1.3(3) . . . . ?
C16 C20 C21 C22 178.0(2) . . . . ?
C16 C20 C25 C24 -178.34(19) . . . . ?
C17 C16 C20 C21 167.63(18) . . . . ?
C17 C16 C20 C25 -14.3(3) . . . . ?
C17 C18 C19 C10 -179.33(17) . . . . ?
C17 C18 C19 C14 0.0(2) . . . . ?
C19 C10 C11 C12 176.93(17) . . . . ?
C19 C14 C15 C16 1.2(3) . . . . ?
C20 C16 C17 C18 177.22(16) . . . . ?
C20 C21 C22 C23 0.3(4) . . . . ?
C21 C20 C25 C24 -0.2(3) . . . . ?
C21 C22 C23 C24 -0.1(4) . . . . ?
C22 C23 C24 C25 -0.2(3) . . . . ?
C23 C24 C25 C20 0.3(4) . . . . ?
C25 C20 C21 C22 -0.1(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.667(2)
2 0.333(2)

####################################################################### 
# 
# 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_PSP_293K_publ
_database_code_depnum_ccdc_archive 'CCDC 1999749'
loop_
_audit_author_name
_audit_author_address
'Marc Little'
;University of Liverpool
United Kingdom
;
_audit_update_record             
;
2020-04-28 deposited with the CCDC.	2020-07-28 downloaded from the CCDC.
;
_audit_creation_date             2019-11-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H16 O2 S'
_chemical_formula_sum            'C24 H16 O2 S'
_chemical_formula_weight         368.43
_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      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                   9.362(3)
_cell_length_b                   9.511(2)
_cell_length_c                   20.202(5)
_cell_angle_alpha                90
_cell_angle_beta                 99.403(11)
_cell_angle_gamma                90
_cell_volume                     1774.6(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2404
_cell_measurement_temperature    293
_cell_measurement_theta_max      22.358
_cell_measurement_theta_min      2.373
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.199
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5175
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 24458 reflections, Rint = 0.0950
 (5784 with I > 3sig(I), Rint = 0.0514)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.048
_exptl_crystal_size_min          0.031
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0789
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2755
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        23.243
_diffrn_reflns_theta_max         23.243
_diffrn_reflns_theta_min         2.044
_diffrn_ambient_temperature      293.0
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_radiation_collimation    0.3
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2012
_reflns_number_total             2755
_reflns_special_details          
;
 _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 v8.34A (Bruker, 2013)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    ?
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.208
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         2755
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1240
_refine_ls_R_factor_gt           0.0814
_refine_ls_restrained_S_all      1.208
_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)+(0.0377P)²+2.8009P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1420
_refine_ls_wR_factor_ref         0.1573
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.496(3)
 0.504(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C11(H11), C12(H12), C15(H15),
 C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24)
;
_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 0.32569(18) 0.65977(19) 0.49631(8) 0.0422(5) Uani 1 1 d . . . . .
O1 O 0.4777(5) 0.6696(5) 0.4947(2) 0.0514(12) Uani 1 1 d . . . . .
O2 O 0.2464(5) 0.7898(4) 0.4960(2) 0.0525(12) Uani 1 1 d . . . . .
C1 C 0.4735(11) 0.5061(8) 0.8852(4) 0.052(2) Uani 1 1 d . . . . .
H1 H 0.5113 0.5136 0.9306 0.063 Uiso 1 1 calc R . . . .
C2 C 0.5536(9) 0.5485(8) 0.8371(3) 0.052(2) Uani 1 1 d . . . . .
H2 H 0.6452 0.5865 0.8505 0.062 Uiso 1 1 calc R . . . .
C3 C 0.5005(8) 0.5355(8) 0.7693(3) 0.0465(19) Uani 1 1 d . . . . .
H3 H 0.5570 0.5623 0.7377 0.056 Uiso 1 1 calc R . . . .
C4 C 0.3619(8) 0.4821(7) 0.7488(4) 0.0408(19) Uani 1 1 d . . . . .
C5 C 0.2818(8) 0.4399(8) 0.7971(3) 0.049(2) Uani 1 1 d . . . . .
H5 H 0.1898 0.4023 0.7840 0.059 Uiso 1 1 calc R . . . .
C6 C 0.3376(10) 0.4530(9) 0.8649(4) 0.054(2) Uani 1 1 d . . . . .
H6 H 0.2820 0.4254 0.8968 0.065 Uiso 1 1 calc R . . . .
C7 C 0.3026(8) 0.4693(7) 0.6755(3) 0.0399(18) Uani 1 1 d . . . . .
C8 C 0.3406(7) 0.5668(7) 0.6294(3) 0.0400(17) Uani 1 1 d . . . . .
H8 H 0.3994 0.6430 0.6443 0.048 Uiso 1 1 calc R . . . .
C9 C 0.2909(7) 0.5496(8) 0.5622(3) 0.0384(17) Uani 1 1 d . . . . .
C10 C 0.2012(7) 0.4371(7) 0.5370(3) 0.0381(17) Uani 1 1 d . . . . .
C11 C 0.1617(8) 0.3425(8) 0.5827(3) 0.050(2) Uani 1 1 d . . . . .
H11 H 0.1008 0.2679 0.5675 0.060 Uiso 1 1 calc R . . . .
C12 C 0.2110(8) 0.3572(8) 0.6504(3) 0.0487(19) Uani 1 1 d . . . . .
H12 H 0.1834 0.2919 0.6801 0.058 Uiso 1 1 calc R . . . .
C13 C 0.1671(8) 0.4386(7) 0.4635(3) 0.0393(17) Uani 1 1 d . . . . .
C14 C 0.2341(7) 0.5473(7) 0.4337(3) 0.0371(16) Uani 1 1 d . . . . .
C15 C 0.2191(8) 0.5655(7) 0.3654(3) 0.0399(17) Uani 1 1 d . . . . .
H15 H 0.2668 0.6388 0.3477 0.048 Uiso 1 1 calc R . . . .
C16 C 0.1315(8) 0.4726(7) 0.3224(3) 0.0395(17) Uani 1 1 d . . . . .
C17 C 0.0609(9) 0.3648(8) 0.3531(3) 0.049(2) Uani 1 1 d . . . . .
H17 H 0.0000 0.3035 0.3259 0.059 Uiso 1 1 calc R . . . .
C18 C 0.0786(7) 0.3471(8) 0.4216(3) 0.0452(18) Uani 1 1 d . . . . .
H18 H 0.0315 0.2741 0.4398 0.054 Uiso 1 1 calc R . . . .
C19 C 0.1075(8) 0.4896(8) 0.2482(3) 0.0429(19) Uani 1 1 d . . . . .
C20 C 0.1341(8) 0.6182(8) 0.2181(3) 0.048(2) Uani 1 1 d . . . . .
H20 H 0.1691 0.6941 0.2450 0.057 Uiso 1 1 calc R . . . .
C21 C 0.1091(8) 0.6335(9) 0.1492(3) 0.055(2) Uani 1 1 d . . . . .
H21 H 0.1298 0.7186 0.1302 0.066 Uiso 1 1 calc R . . . .
C22 C 0.0539(10) 0.5240(10) 0.1084(4) 0.063(2) Uani 1 1 d . . . . .
H22 H 0.0355 0.5357 0.0621 0.075 Uiso 1 1 calc R . . . .
C23 C 0.0258(9) 0.3966(9) 0.1365(4) 0.058(2) Uani 1 1 d . . . . .
H23 H -0.0119 0.3223 0.1092 0.069 Uiso 1 1 calc R . . . .
C24 C 0.0538(8) 0.3799(8) 0.2051(3) 0.048(2) Uani 1 1 d . . . . .
H24 H 0.0364 0.2930 0.2234 0.058 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
S1 O1 1.431(5) . ?
S1 O2 1.442(5) . ?
S1 C9 1.766(7) . ?
S1 C14 1.768(7) . ?
C1 H1 0.9300 . ?
C1 C2 1.382(10) . ?
C1 C6 1.368(11) . ?
C2 H2 0.9300 . ?
C2 C3 1.383(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.392(10) . ?
C4 C5 1.384(9) . ?
C4 C7 1.498(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.390(10) . ?
C6 H6 0.9300 . ?
C7 C8 1.400(9) . ?
C7 C12 1.410(10) . ?
C8 H8 0.9300 . ?
C8 C9 1.371(9) . ?
C9 C10 1.403(10) . ?
C10 C11 1.381(9) . ?
C10 C13 1.468(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.378(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.395(10) . ?
C13 C18 1.389(9) . ?
C14 C15 1.376(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.404(9) . ?
C16 C17 1.416(10) . ?
C16 C19 1.490(9) . ?
C17 H17 0.9300 . ?
C17 C18 1.378(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.407(10) . ?
C19 C24 1.398(9) . ?
C20 H20 0.9300 . ?
C20 C21 1.381(9) . ?
C21 H21 0.9300 . ?
C21 C22 1.375(11) . ?
C22 H22 0.9300 . ?
C22 C23 1.381(11) . ?
C23 H23 0.9300 . ?
C23 C24 1.377(9) . ?
C24 H24 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
O1 S1 O2 117.2(3) . . ?
O1 S1 C9 111.2(3) . . ?
O1 S1 C14 113.0(3) . . ?
O2 S1 C9 110.7(3) . . ?
O2 S1 C14 109.1(3) . . ?
C9 S1 C14 93.0(3) . . ?
C2 C1 H1 120.6 . . ?
C6 C1 H1 120.6 . . ?
C6 C1 C2 118.8(7) . . ?
C1 C2 H2 119.3 . . ?
C1 C2 C3 121.5(8) . . ?
C3 C2 H2 119.3 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.6(7) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C7 120.1(6) . . ?
C5 C4 C3 118.8(7) . . ?
C5 C4 C7 121.2(7) . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.6(8) . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C5 120.7(7) . . ?
C1 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C8 C7 C4 120.7(7) . . ?
C8 C7 C12 117.8(6) . . ?
C12 C7 C4 121.5(6) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.9(7) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 S1 127.0(6) . . ?
C8 C9 C10 122.4(6) . . ?
C10 C9 S1 110.6(5) . . ?
C9 C10 C13 112.2(6) . . ?
C11 C10 C9 117.7(6) . . ?
C11 C10 C13 130.1(7) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 120.9(7) . . ?
C12 C11 H11 119.5 . . ?
C7 C12 H12 119.3 . . ?
C11 C12 C7 121.3(7) . . ?
C11 C12 H12 119.3 . . ?
C14 C13 C10 113.9(6) . . ?
C18 C13 C10 128.3(7) . . ?
C18 C13 C14 117.8(6) . . ?
C13 C14 S1 109.8(5) . . ?
C15 C14 S1 126.9(6) . . ?
C15 C14 C13 123.1(6) . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.6(7) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 C17 116.9(6) . . ?
C15 C16 C19 122.1(7) . . ?
C17 C16 C19 121.0(7) . . ?
C16 C17 H17 118.7 . . ?
C18 C17 C16 122.7(7) . . ?
C18 C17 H17 118.7 . . ?
C13 C18 H18 120.1 . . ?
C17 C18 C13 119.8(7) . . ?
C17 C18 H18 120.1 . . ?
C20 C19 C16 121.4(6) . . ?
C24 C19 C16 121.7(7) . . ?
C24 C19 C20 116.8(6) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 120.9(7) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.6(8) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.8(7) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.8(7) . . ?
C24 C23 H23 120.1 . . ?
C19 C24 H24 119.0 . . ?
C23 C24 C19 122.0(7) . . ?
C23 C24 H24 119.0 . . ?

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
S1 C9 C10 C11 -178.8(5) . . . . ?
S1 C9 C10 C13 2.6(8) . . . . ?
S1 C14 C15 C16 -174.2(5) . . . . ?
O1 S1 C9 C8 59.3(7) . . . . ?
O1 S1 C9 C10 -121.2(5) . . . . ?
O1 S1 C14 C13 120.8(5) . . . . ?
O1 S1 C14 C15 -63.6(7) . . . . ?
O2 S1 C9 C8 -72.9(7) . . . . ?
O2 S1 C9 C10 106.6(5) . . . . ?
O2 S1 C14 C13 -106.9(5) . . . . ?
O2 S1 C14 C15 68.6(7) . . . . ?
C1 C2 C3 C4 1.7(11) . . . . ?
C2 C1 C6 C5 1.0(12) . . . . ?
C2 C3 C4 C5 -1.6(10) . . . . ?
C2 C3 C4 C7 179.2(7) . . . . ?
C3 C4 C5 C6 1.2(10) . . . . ?
C3 C4 C7 C8 -33.0(10) . . . . ?
C3 C4 C7 C12 144.9(7) . . . . ?
C4 C5 C6 C1 -0.9(12) . . . . ?
C4 C7 C8 C9 176.8(6) . . . . ?
C4 C7 C12 C11 -177.2(7) . . . . ?
C5 C4 C7 C8 147.8(7) . . . . ?
C5 C4 C7 C12 -34.2(10) . . . . ?
C6 C1 C2 C3 -1.4(12) . . . . ?
C7 C4 C5 C6 -179.6(7) . . . . ?
C7 C8 C9 S1 179.9(5) . . . . ?
C7 C8 C9 C10 0.4(10) . . . . ?
C8 C7 C12 C11 0.8(11) . . . . ?
C8 C9 C10 C11 0.8(11) . . . . ?
C8 C9 C10 C13 -177.8(6) . . . . ?
C9 S1 C14 C13 6.2(5) . . . . ?
C9 S1 C14 C15 -178.2(7) . . . . ?
C9 C10 C11 C12 -1.2(11) . . . . ?
C9 C10 C13 C14 2.2(10) . . . . ?
C9 C10 C13 C18 -177.8(7) . . . . ?
C10 C11 C12 C7 0.4(12) . . . . ?
C10 C13 C14 S1 -5.9(8) . . . . ?
C10 C13 C14 C15 178.4(7) . . . . ?
C10 C13 C18 C17 -179.3(8) . . . . ?
C11 C10 C13 C14 -176.2(7) . . . . ?
C11 C10 C13 C18 3.8(14) . . . . ?
C12 C7 C8 C9 -1.2(10) . . . . ?
C13 C10 C11 C12 177.1(8) . . . . ?
C13 C14 C15 C16 0.8(11) . . . . ?
C14 S1 C9 C8 175.4(7) . . . . ?
C14 S1 C9 C10 -5.1(5) . . . . ?
C14 C13 C18 C17 0.7(11) . . . . ?
C14 C15 C16 C17 0.9(10) . . . . ?
C14 C15 C16 C19 178.1(6) . . . . ?
C15 C16 C17 C18 -1.8(11) . . . . ?
C15 C16 C19 C20 -19.0(11) . . . . ?
C15 C16 C19 C24 162.8(7) . . . . ?
C16 C17 C18 C13 1.0(12) . . . . ?
C16 C19 C20 C21 -178.9(7) . . . . ?
C16 C19 C24 C23 177.3(7) . . . . ?
C17 C16 C19 C20 158.1(7) . . . . ?
C17 C16 C19 C24 -20.1(11) . . . . ?
C18 C13 C14 S1 174.1(5) . . . . ?
C18 C13 C14 C15 -1.6(11) . . . . ?
C19 C16 C17 C18 -179.0(7) . . . . ?
C19 C20 C21 C22 1.7(12) . . . . ?
C20 C19 C24 C23 -1.0(11) . . . . ?
C20 C21 C22 C23 -1.3(13) . . . . ?
C21 C22 C23 C24 -0.2(14) . . . . ?
C22 C23 C24 C19 1.4(12) . . . . ?
C24 C19 C20 C21 -0.5(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.496(3)
2 0.504(3)

####################################################################### 
# 
# 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_S1_298K_publ
_database_code_depnum_ccdc_archive 'CCDC 1999750'
loop_
_audit_author_name
_audit_author_address
'Marc Little'
;University of Liverpool
United Kingdom
;
_audit_update_record             
;
2020-04-28 deposited with the CCDC.	2020-07-28 downloaded from the CCDC.
;
_audit_creation_date             2017-05-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H8 O2 S'
_chemical_formula_sum            'C12 H8 O2 S'
_chemical_formula_weight         216.24
_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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   10.1221(8)
_cell_length_b                   13.8377(11)
_cell_length_c                   7.1345(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.650(2)
_cell_angle_gamma                90
_cell_volume                     998.89(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3384
_cell_measurement_temperature    298
_cell_measurement_theta_max      28.861
_cell_measurement_theta_min      2.494
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.296
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.4788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0815 before and 0.0590 after correction. The Ratio of minimum to maximum transmission is 0.6420. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.122
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            6680
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.152
_diffrn_reflns_theta_min         2.494
_diffrn_ambient_temperature      298.0
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1139
_reflns_number_total             1349
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     69
_refine_ls_number_reflns         1349
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0454
_refine_ls_restrained_S_all      1.088
_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)+(0.0744P)²+0.3392P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1333
_refine_ls_wR_factor_ref         0.1401
_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:
 C2(H2), C3(H3), C4(H4), C5(H5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.5000 0.29604(4) 0.7500 0.0571(2) Uani 1 2 d S T P . .
O1 O 0.52165(16) 0.24176(10) 0.5815(2) 0.0853(5) Uani 1 1 d . . . . .
C1 C 0.62392(15) 0.38258(11) 0.7898(2) 0.0500(4) Uani 1 1 d . . . . .
C2 C 0.75581(18) 0.36386(17) 0.8338(3) 0.0647(5) Uani 1 1 d . . . . .
H2 H 0.7880 0.3010 0.8415 0.078 Uiso 1 1 calc R . . . .
C3 C 0.8373(2) 0.4425(2) 0.8655(3) 0.0796(7) Uani 1 1 d . . . . .
H3 H 0.9262 0.4329 0.8967 0.096 Uiso 1 1 calc R . . . .
C4 C 0.7886(2) 0.5346(2) 0.8514(3) 0.0819(8) Uani 1 1 d . . . . .
H4 H 0.8455 0.5864 0.8729 0.098 Uiso 1 1 calc R . . . .
C5 C 0.6564(2) 0.55268(15) 0.8057(2) 0.0700(6) Uani 1 1 d . . . . .
H5 H 0.6254 0.6158 0.7966 0.084 Uiso 1 1 calc R . . . .
C6 C 0.57138(16) 0.47535(11) 0.7741(2) 0.0498(4) 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 O1 1.4397(15) 2_656 ?
S1 O1 1.4397(15) . ?
S1 C1 1.7515(15) 2_656 ?
S1 C1 1.7515(15) . ?
C1 C2 1.387(2) . ?
C1 C6 1.393(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.381(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.368(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.391(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.388(2) . ?
C6 C6 1.476(3) 2_656 ?

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
O1 S1 O1 117.11(14) 2_656 . ?
O1 S1 C1 111.51(9) . . ?
O1 S1 C1 111.51(9) 2_656 2_656 ?
O1 S1 C1 110.29(8) 2_656 . ?
O1 S1 C1 110.29(8) . 2_656 ?
C1 S1 C1 93.73(11) . 2_656 ?
C2 C1 S1 126.10(14) . . ?
C2 C1 C6 123.59(16) . . ?
C6 C1 S1 110.31(12) . . ?
C1 C2 H2 121.4 . . ?
C3 C2 C1 117.2(2) . . ?
C3 C2 H2 121.4 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.6(2) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 119.1 . . ?
C3 C4 C5 121.80(18) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 H5 120.4 . . ?
C6 C5 C4 119.2(2) . . ?
C6 C5 H5 120.4 . . ?
C1 C6 C6 112.82(9) . 2_656 ?
C5 C6 C1 117.65(17) . . ?
C5 C6 C6 129.53(13) . 2_656 ?

_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_ca_mef2_100k
_database_code_depnum_ccdc_archive 'CCDC 1999748'
loop_
_audit_author_name
_audit_author_address
'Marc Little'
;University of Liverpool
United Kingdom
;
_audit_update_record             
;
2020-04-28 deposited with the CCDC.	2020-07-28 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_ca_mef2_100k        
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: Due to the small crystal size, and structural disorder, high angle 
diffraction was weak and a suitable resolution limit of 0.9 ang. was 
applied during intergration.
;
# end Validation Reply Form

_audit_creation_date             2019-02-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C30 H26)'
_chemical_formula_sum            'C60 H52'
_chemical_formula_weight         773.01
_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'

_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                   8.3173(13)
_cell_length_b                   9.6055(17)
_cell_length_c                   13.200(2)
_cell_angle_alpha                100.545(5)
_cell_angle_beta                 92.275(4)
_cell_angle_gamma                90.001(5)
_cell_volume                     1035.9(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1082
_cell_measurement_temperature    100
_cell_measurement_theta_max      23.62
_cell_measurement_theta_min      3.14
_shelx_estimated_absorpt_T_max   0.997
_shelx_estimated_absorpt_T_min   0.981
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.4468
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.037
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0868
_diffrn_reflns_av_unetI/netI     0.1043
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11415
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        23.305
_diffrn_reflns_theta_max         23.305
_diffrn_reflns_theta_min         2.157
_diffrn_ambient_temperature      100
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1693
_reflns_number_total             2982
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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         0.183
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         2982
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1297
_refine_ls_R_factor_gt           0.0700
_refine_ls_restrained_S_all      1.033
_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)+(0.0633P)²+0.5663P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1705
_refine_ls_wR_factor_ref         0.2008
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C7)=Sof(C19)=Sof(H19)=Sof(C3AA)=Sof(C4AA)=Sof(H4AA)=Sof(C2AA)=Sof(H2AA)=
 Sof(C12)=Sof(C8)=Sof(C9)=Sof(C6AA)=Sof(H6AA)=Sof(C15)=Sof(C8AA)=Sof(H8AA)=
 Sof(C16)=Sof(H16)=Sof(C6)=Sof(C11)=Sof(C5)=Sof(C7AA)=Sof(H7AA)=Sof(C18)=
 Sof(H18)=Sof(C4)=Sof(H4)=Sof(C10)=Sof(H10)=Sof(C13)=Sof(C17)=Sof(C2)=Sof(C5AA)=
 Sof(H5AA)=Sof(C14)=Sof(H14)=Sof(C1)=Sof(H1)=Sof(C3)=Sof(H3)=Sof(C0AA)=
 Sof(H0AA)=Sof(H0AB)=Sof(H0AC)=Sof(C1AA)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=
 Sof(C9AA)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=Sof(C0BA)=Sof(H0BA)=Sof(H0BB)=
 Sof(H0BC)=1-FVAR(1)
 Sof(C001)=Sof(H001)=Sof(C002)=Sof(H002)=Sof(C003)=Sof(H003)=Sof(C004)=
 Sof(H004)=Sof(C005)=Sof(C006)=Sof(H00A)=Sof(H00B)=Sof(H00C)=Sof(C007)=
 Sof(H007)=Sof(C008)=Sof(H008)=Sof(C009)=Sof(H009)=Sof(C00A)=Sof(C00B)=
 Sof(C00C)=Sof(H00H)=Sof(C00D)=Sof(C00E)=Sof(H00I)=Sof(H00J)=Sof(H00K)=
 Sof(C00F)=Sof(H00F)=Sof(C00G)=Sof(C00H)=Sof(C00I)=Sof(C00J)=Sof(C00K)=
 Sof(H00L)=Sof(C00L)=Sof(C00M)=Sof(C00N)=Sof(H00N)=Sof(C00O)=Sof(H00O)=
 Sof(C00P)=Sof(H00M)=Sof(H00P)=Sof(H00Q)=Sof(C00Q)=Sof(C00R)=Sof(C00S)=
 Sof(H00S)=Sof(C00T)=Sof(H00T)=Sof(C00U)=Sof(H00D)=Sof(H00E)=Sof(H00G)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C001(H001), C002(H002), C003(H003), C004(H004), C007(H007), C008(H008),
 C009(H009), C00C(H00H), C00F(H00F), C00K(H00L), C00N(H00N), C00O(H00O),
 C00S(H00S), C00T(H00T), C19(H19), C4AA(H4AA), C2AA(H2AA), C6AA(H6AA),
 C8AA(H8AA), C16(H16), C7AA(H7AA), C18(H18), C4(H4), C10(H10), C5AA(H5AA),
 C14(H14), C1(H1), C3(H3)
3.b Fitted hexagon refined as free rotating group:
 C7(C19,C3AA,C4AA,C2AA,C12), C9(C6AA,C15,C8AA,C16,C6), C11(C5,C7AA,C18,C4,C10),
  C17(C2,C5AA,C14,C1,C3)
3.c Idealised Me refined as rotating group:
 C006(H00A,H00B,H00C), C00E(H00I,H00J,H00K), C00P(H00M,H00P,H00Q), C00U(H00D,
 H00E,H00G), C0AA(H0AA,H0AB,H0AC), C1AA(H1AA,H1AB,H1AC), C9AA(H9AA,H9AB,H9AC),
 C0BA(H0BA,H0BB,H0BC)
;
_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
C001 C 0.6542(8) -0.1004(6) 0.5372(4) 0.0297(13) Uani 0.688(2) 1 d . . P A 1
H001 H 0.5668 -0.1580 0.5053 0.036 Uiso 0.688(2) 1 calc R . P A 1
C002 C 0.1527(8) -0.3826(6) 0.5372(4) 0.0334(13) Uani 0.688(2) 1 d . . P A 1
H002 H 0.0644 -0.3430 0.5047 0.040 Uiso 0.688(2) 1 calc R . P A 1
C003 C 0.7931(8) -0.0890(6) 0.4844(4) 0.0334(13) Uani 0.688(2) 1 d . . P A 1
H003 H 0.7986 -0.1386 0.4155 0.040 Uiso 0.688(2) 1 calc R . P A 1
C004 C 0.2934(7) -0.4201(6) 0.4852(4) 0.0316(13) Uani 0.688(2) 1 d . . P A 1
H004 H 0.2993 -0.4047 0.4163 0.038 Uiso 0.688(2) 1 calc R . P A 1
C005 C 0.7426(5) 0.1267(6) 0.7955(3) 0.0265(12) Uani 0.688(2) 1 d . . P A 1
C006 C 0.8651(6) 0.0912(7) 0.8755(4) 0.0355(13) Uani 0.688(2) 1 d . . P A 1
H00A H 0.8712 -0.0118 0.8698 0.053 Uiso 0.688(2) 1 calc GR . P A 1
H00B H 0.8321 0.1339 0.9447 0.053 Uiso 0.688(2) 1 calc GR . P A 1
H00C H 0.9709 0.1286 0.8635 0.053 Uiso 0.688(2) 1 calc GR . P A 1
C007 C 0.3273(6) 0.0271(6) 0.8826(4) 0.0309(13) Uani 0.688(2) 1 d . . P A 1
H007 H 0.2608 0.0431 0.9404 0.037 Uiso 0.688(2) 1 calc R . P A 1
C008 C 0.2707(6) -0.0567(7) 0.7912(4) 0.0297(13) Uani 0.688(2) 1 d . . P A 1
H008 H 0.1666 -0.0986 0.7869 0.036 Uiso 0.688(2) 1 calc R . P A 1
C009 C -0.2285(6) -0.2974(7) 0.7916(4) 0.0316(13) Uani 0.688(2) 1 d . . P A 1
H009 H -0.3340 -0.2608 0.7864 0.038 Uiso 0.688(2) 1 calc R . P A 1
C00A C 0.2760(5) -0.4633(5) 0.6851(3) 0.0246(11) Uani 0.688(2) 1 d . . P A 1
C00B C 0.2429(5) -0.4768(6) 0.7948(3) 0.0290(12) Uani 0.688(2) 1 d . . P A 1
C00C C -0.1725(6) -0.3294(6) 0.8831(4) 0.0328(13) Uani 0.688(2) 1 d . . P A 1
H00H H -0.2379 -0.3126 0.9415 0.039 Uiso 0.688(2) 1 calc R . P A 1
C00D C 0.0182(5) -0.3742(5) 0.7140(3) 0.0276(11) Uani 0.688(2) 1 d . . P A 1
C00E C 0.3668(6) -0.4022(5) 0.8750(4) 0.0328(12) Uani 0.688(2) 1 d . . P A 1
H00I H 0.4724 -0.4458 0.8621 0.049 Uiso 0.688(2) 1 calc GR . P A 1
H00J H 0.3347 -0.4113 0.9441 0.049 Uiso 0.688(2) 1 calc GR . P A 1
H00K H 0.3730 -0.3018 0.8702 0.049 Uiso 0.688(2) 1 calc GR . P A 1
C00F C 0.4802(6) 0.0881(5) 0.8908(4) 0.0322(12) Uani 0.688(2) 1 d . . P A 1
H00F H 0.5191 0.1436 0.9541 0.039 Uiso 0.688(2) 1 calc R . P A 1
C00G C 0.1454(5) -0.4052(5) 0.6389(3) 0.0278(11) Uani 0.688(2) 1 d . . P A 1
C00H C 0.9268(5) -0.0060(5) 0.5296(3) 0.0277(11) Uani 0.688(2) 1 d . . P A 1
C00I C 0.7771(5) 0.0557(5) 0.6854(3) 0.0274(11) Uani 0.688(2) 1 d . . P A 1
C00J C 0.6448(5) -0.0257(5) 0.6386(3) 0.0273(11) Uani 0.688(2) 1 d . . P A 1
C00K C -0.0189(6) -0.3869(6) 0.8911(4) 0.0341(13) Uani 0.688(2) 1 d . . P A 1
H00L H 0.0203 -0.4090 0.9548 0.041 Uiso 0.688(2) 1 calc R . P A 1
C00L C 0.4266(5) -0.4793(5) 0.5295(3) 0.0270(11) Uani 0.688(2) 1 d . . P A 1
C00M C 0.0757(5) -0.4113(5) 0.8057(3) 0.0276(11) Uani 0.688(2) 1 d . . P A 1
C00N C 0.9157(5) 0.0661(5) 0.6314(3) 0.0302(12) Uani 0.688(2) 1 d . . P A 1
H00N H 1.0036 0.1227 0.6638 0.036 Uiso 0.688(2) 1 calc R . P A 1
C00O C 0.4150(5) -0.4999(5) 0.6319(4) 0.0323(12) Uani 0.688(2) 1 d . . P A 1
H00O H 0.5030 -0.5392 0.6648 0.039 Uiso 0.688(2) 1 calc R . P A 1
C00P C 0.2329(6) -0.6351(5) 0.8032(4) 0.0354(13) Uani 0.688(2) 1 d . . P A 1
H00M H 0.1501 -0.6824 0.7539 0.053 Uiso 0.688(2) 1 calc GR . P A 1
H00P H 0.2050 -0.6433 0.8733 0.053 Uiso 0.688(2) 1 calc GR . P A 1
H00Q H 0.3371 -0.6798 0.7877 0.053 Uiso 0.688(2) 1 calc GR . P A 1
C00Q C 0.5740(5) 0.0670(5) 0.8063(3) 0.0284(11) Uani 0.688(2) 1 d . . P A 1
C00R C 0.5192(5) -0.0169(5) 0.7139(3) 0.0303(12) Uani 0.688(2) 1 d . . P A 1
C00S C -0.1338(5) -0.3174(5) 0.7059(4) 0.0316(12) Uani 0.688(2) 1 d . . P A 1
H00S H -0.1726 -0.2927 0.6429 0.038 Uiso 0.688(2) 1 calc R . P A 1
C00T C 0.3666(5) -0.0791(5) 0.7058(4) 0.0317(12) Uani 0.688(2) 1 d . . P A 1
H00T H 0.3287 -0.1360 0.6428 0.038 Uiso 0.688(2) 1 calc R . P A 1
C00U C 0.7334(6) 0.2891(5) 0.8028(4) 0.0349(13) Uani 0.688(2) 1 d . . P A 1
H00D H 0.6967 0.3328 0.8708 0.052 Uiso 0.688(2) 1 calc GR . P A 1
H00E H 0.6576 0.3108 0.7492 0.052 Uiso 0.688(2) 1 calc GR . P A 1
H00G H 0.8402 0.3263 0.7929 0.052 Uiso 0.688(2) 1 calc GR . P A 1
C7 C -0.2236(8) -0.4452(8) 0.6856(4) 0.042(3) Uiso 0.312(2) 1 d . . P A 2
C19 C -0.0853(7) -0.4360(8) 0.6314(5) 0.043(3) Uiso 0.312(2) 1 d G . P A 2
H19 H 0.0037 -0.3807 0.6635 0.052 Uiso 0.312(2) 1 calc R . P A 2
C3AA C -0.0771(8) -0.5077(9) 0.5303(5) 0.039(3) Uiso 0.312(2) 1 d G . P A 2
C4AA C -0.2073(11) -0.5886(9) 0.4833(4) 0.037(6) Uiso 0.312(2) 1 d G . P A 2
H4AA H -0.2018 -0.6376 0.4142 0.044 Uiso 0.312(2) 1 calc R . P A 2
C2AA C -0.3457(9) -0.5978(9) 0.5375(6) 0.040(5) Uiso 0.312(2) 1 d G . P A 2
H2AA H -0.4347 -0.6531 0.5053 0.048 Uiso 0.312(2) 1 calc R . P A 2
C12 C -0.3539(7) -0.5261(8) 0.6386(6) 0.036(3) Uiso 0.312(2) 1 d G . P A 2
C8 C 0.2429(16) 0.0204(15) 0.7954(10) 0.039(4) Uiso 0.312(2) 1 d . . P A 2
C9 C 0.2764(9) 0.0387(8) 0.6858(4) 0.045(3) Uiso 0.312(2) 1 d . . P A 2
C6AA C 0.4148(7) 0.0008(8) 0.6320(5) 0.039(3) Uiso 0.312(2) 1 d G . P A 2
H6AA H 0.5031 -0.0389 0.6645 0.047 Uiso 0.312(2) 1 calc R . P A 2
C15 C 0.4241(9) 0.0208(9) 0.5308(5) 0.041(3) Uiso 0.312(2) 1 d G . P A 2
C8AA C 0.2949(12) 0.0789(11) 0.4832(5) 0.042(7) Uiso 0.312(2) 1 d G . P A 2
H8AA H 0.3013 0.0926 0.4140 0.051 Uiso 0.312(2) 1 calc R . P A 2
C16 C 0.1565(10) 0.1168(10) 0.5370(6) 0.054(7) Uiso 0.312(2) 1 d G . P A 2
H16 H 0.0682 0.1565 0.5045 0.065 Uiso 0.312(2) 1 calc R . P A 2
C6 C 0.1472(7) 0.0968(8) 0.6383(6) 0.037(3) Uiso 0.312(2) 1 d G . P A 2
C11 C 0.0731(7) 0.0861(8) 0.8053(5) 0.041(3) Uiso 0.312(2) 1 d . . P A 2
C5 C 0.0181(8) 0.1250(8) 0.7137(5) 0.039(3) Uiso 0.312(2) 1 d G . P A 2
C7AA C -0.1344(9) 0.1823(8) 0.7065(5) 0.042(3) Uiso 0.312(2) 1 d G . P A 2
H7AA H -0.1720 0.2089 0.6439 0.050 Uiso 0.312(2) 1 calc R . P A 2
C18 C -0.2321(7) 0.2008(10) 0.7909(6) 0.037(4) Uiso 0.312(2) 1 d G . P A 2
H18 H -0.3363 0.2400 0.7860 0.044 Uiso 0.312(2) 1 calc R . P A 2
C4 C -0.1771(9) 0.1619(10) 0.8825(5) 0.054(5) Uiso 0.312(2) 1 d G . P A 2
H4 H -0.2439 0.1745 0.9402 0.064 Uiso 0.312(2) 1 calc R . P A 2
C10 C -0.0246(10) 0.1045(8) 0.8897(4) 0.039(3) Uiso 0.312(2) 1 d G . P A 2
H10 H 0.0130 0.0779 0.9523 0.047 Uiso 0.312(2) 1 calc R . P A 2
C13 C -0.2573(16) -0.3773(15) 0.7946(10) 0.039(4) Uiso 0.312(2) 1 d . . P A 2
C17 C -0.4242(7) -0.4393(8) 0.8068(5) 0.040(3) Uiso 0.312(2) 1 d . . P A 2
C2 C -0.4804(8) -0.5207(8) 0.7141(4) 0.033(3) Uiso 0.312(2) 1 d G . P A 2
C5AA C -0.6333(8) -0.5810(8) 0.7062(5) 0.038(3) Uiso 0.312(2) 1 d G . P A 2
H5AA H -0.6717 -0.6367 0.6429 0.046 Uiso 0.312(2) 1 calc R . P A 2
C14 C -0.7301(7) -0.5599(10) 0.7911(6) 0.047(5) Uiso 0.312(2) 1 d G . P A 2
H14 H -0.8347 -0.6011 0.7857 0.056 Uiso 0.312(2) 1 calc R . P A 2
C1 C -0.6740(9) -0.4784(9) 0.8838(5) 0.045(4) Uiso 0.312(2) 1 d G . P A 2
H1 H -0.7401 -0.4640 0.9418 0.054 Uiso 0.312(2) 1 calc R . P A 2
C3 C -0.5210(10) -0.4181(8) 0.8917(4) 0.040(3) Uiso 0.312(2) 1 d G . P A 2
H3 H -0.4826 -0.3625 0.9550 0.048 Uiso 0.312(2) 1 calc R . P A 2
C0AA C -0.1339(18) -0.4119(16) 0.8764(10) 0.039(4) Uiso 0.312(2) 1 d . . P A 2
H0AA H -0.1369 -0.5138 0.8770 0.058 Uiso 0.312(2) 1 calc GR . P A 2
H0AB H -0.1605 -0.3594 0.9444 0.058 Uiso 0.312(2) 1 calc GR . P A 2
H0AC H -0.0259 -0.3847 0.8598 0.058 Uiso 0.312(2) 1 calc GR . P A 2
C1AA C -0.2676(17) -0.2167(15) 0.8033(10) 0.047(4) Uiso 0.312(2) 1 d . . P A 2
H1AA H -0.1624 -0.1790 0.7903 0.071 Uiso 0.312(2) 1 calc GR . P A 2
H1AB H -0.2993 -0.1738 0.8727 0.071 Uiso 0.312(2) 1 calc GR . P A 2
H1AC H -0.3477 -0.1942 0.7524 0.071 Uiso 0.312(2) 1 calc GR . P A 2
C9AA C 0.2310(16) -0.1411(15) 0.8024(10) 0.050(4) Uiso 0.312(2) 1 d . . P A 2
H9AA H 0.1579 -0.1896 0.7471 0.075 Uiso 0.312(2) 1 calc GR . P A 2
H9AB H 0.1897 -0.1506 0.8694 0.075 Uiso 0.312(2) 1 calc GR . P A 2
H9AC H 0.3380 -0.1837 0.7952 0.075 Uiso 0.312(2) 1 calc GR . P A 2
C0BA C 0.366(2) 0.1003(17) 0.8774(11) 0.044(4) Uiso 0.312(2) 1 d . . P A 2
H0BA H 0.4711 0.0550 0.8687 0.067 Uiso 0.312(2) 1 calc GR . P A 2
H0BB H 0.3291 0.0973 0.9466 0.067 Uiso 0.312(2) 1 calc GR . P A 2
H0BC H 0.3746 0.1991 0.8685 0.067 Uiso 0.312(2) 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C001 H001 0.9500 . ?
C001 C003 1.387(10) . ?
C001 C00J 1.403(7) . ?
C002 H002 0.9500 . ?
C002 C004 1.395(10) . ?
C002 C00G 1.403(7) . ?
C003 H003 0.9500 . ?
C003 C00H 1.414(7) . ?
C004 H004 0.9500 . ?
C004 C00L 1.402(7) . ?
C005 C006 1.521(7) . ?
C005 C00I 1.526(6) . ?
C005 C00Q 1.537(7) . ?
C005 C00U 1.547(7) . ?
C006 H00A 0.9800 . ?
C006 H00B 0.9800 . ?
C006 H00C 0.9800 . ?
C007 H007 0.9500 . ?
C007 C008 1.387(7) . ?
C007 C00F 1.392(8) . ?
C008 H008 0.9500 . ?
C008 C00T 1.392(7) . ?
C009 H009 0.9500 . ?
C009 C00C 1.365(7) . ?
C009 C00S 1.388(7) . ?
C00A C00B 1.513(6) . ?
C00A C00G 1.391(6) . ?
C00A C00O 1.388(6) . ?
C00B C00E 1.527(6) . ?
C00B C00M 1.527(7) . ?
C00B C00P 1.547(7) . ?
C00C H00H 0.9500 . ?
C00C C00K 1.400(7) . ?
C00D C00G 1.471(6) . ?
C00D C00M 1.391(6) . ?
C00D C00S 1.385(6) . ?
C00E H00I 0.9800 . ?
C00E H00J 0.9800 . ?
C00E H00K 0.9800 . ?
C00F H00F 0.9500 . ?
C00F C00Q 1.371(6) . ?
C00H C00H 1.489(9) 2_756 ?
C00H C00N 1.400(6) . ?
C00I C00J 1.405(6) . ?
C00I C00N 1.392(6) . ?
C00J C00R 1.462(6) . ?
C00K H00L 0.9500 . ?
C00K C00M 1.385(6) . ?
C00L C00L 1.490(9) 2_646 ?
C00L C00O 1.408(6) . ?
C00N H00N 0.9500 . ?
C00O H00O 0.9500 . ?
C00P H00M 0.9800 . ?
C00P H00P 0.9800 . ?
C00P H00Q 0.9800 . ?
C00Q C00R 1.393(6) . ?
C00R C00T 1.394(6) . ?
C00S H00S 0.9500 . ?
C00T H00T 0.9500 . ?
C00U H00D 0.9800 . ?
C00U H00E 0.9800 . ?
C00U H00G 0.9800 . ?
C7 C19 1.3900 . ?
C7 C12 1.3900 . ?
C7 C13 1.504(13) . ?
C19 H19 0.9500 . ?
C19 C3AA 1.3900 . ?
C3AA C3AA 1.559(11) 2_546 ?
C3AA C4AA 1.3900 . ?
C4AA H4AA 0.9500 . ?
C4AA C2AA 1.3900 . ?
C2AA H2AA 0.9500 . ?
C2AA C12 1.3900 . ?
C12 C2 1.472(8) . ?
C8 C9 1.526(14) . ?
C8 C11 1.547(15) . ?
C8 C9AA 1.574(18) . ?
C8 C0BA 1.55(2) . ?
C9 C6AA 1.3900 . ?
C9 C6 1.3900 . ?
C6AA H6AA 0.9500 . ?
C6AA C15 1.3900 . ?
C15 C15 1.542(11) 2_656 ?
C15 C8AA 1.3900 . ?
C8AA H8AA 0.9500 . ?
C8AA C16 1.3900 . ?
C16 H16 0.9500 . ?
C16 C6 1.3900 . ?
C6 C5 1.484(8) . ?
C11 C5 1.3900 . ?
C11 C10 1.3900 . ?
C5 C7AA 1.3900 . ?
C7AA H7AA 0.9500 . ?
C7AA C18 1.3900 . ?
C18 H18 0.9500 . ?
C18 C4 1.3900 . ?
C4 H4 0.9500 . ?
C4 C10 1.3900 . ?
C10 H10 0.9500 . ?
C13 C17 1.537(15) . ?
C13 C0AA 1.540(18) . ?
C13 C1AA 1.529(18) . ?
C17 C2 1.3900 . ?
C17 C3 1.3900 . ?
C2 C5AA 1.3900 . ?
C5AA H5AA 0.9500 . ?
C5AA C14 1.3900 . ?
C14 H14 0.9500 . ?
C14 C1 1.3900 . ?
C1 H1 0.9500 . ?
C1 C3 1.3900 . ?
C3 H3 0.9500 . ?
C0AA H0AA 0.9800 . ?
C0AA H0AB 0.9800 . ?
C0AA H0AC 0.9800 . ?
C1AA H1AA 0.9800 . ?
C1AA H1AB 0.9800 . ?
C1AA H1AC 0.9800 . ?
C9AA H9AA 0.9800 . ?
C9AA H9AB 0.9800 . ?
C9AA H9AC 0.9800 . ?
C0BA H0BA 0.9800 . ?
C0BA H0BB 0.9800 . ?
C0BA H0BC 0.9800 . ?

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
C003 C001 H001 120.5 . . ?
C003 C001 C00J 119.0(5) . . ?
C00J C001 H001 120.5 . . ?
C004 C002 H002 121.0 . . ?
C004 C002 C00G 118.0(5) . . ?
C00G C002 H002 121.0 . . ?
C001 C003 H003 118.8 . . ?
C001 C003 C00H 122.3(5) . . ?
C00H C003 H003 118.8 . . ?
C002 C004 H004 118.4 . . ?
C002 C004 C00L 123.2(5) . . ?
C00L C004 H004 118.4 . . ?
C006 C005 C00I 113.4(4) . . ?
C006 C005 C00Q 112.9(4) . . ?
C006 C005 C00U 110.0(4) . . ?
C00I C005 C00Q 100.7(4) . . ?
C00I C005 C00U 109.9(4) . . ?
C00Q C005 C00U 109.6(4) . . ?
C005 C006 H00A 109.5 . . ?
C005 C006 H00B 109.5 . . ?
C005 C006 H00C 109.5 . . ?
H00A C006 H00B 109.5 . . ?
H00A C006 H00C 109.5 . . ?
H00B C006 H00C 109.5 . . ?
C008 C007 H007 119.5 . . ?
C008 C007 C00F 120.9(5) . . ?
C00F C007 H007 119.5 . . ?
C007 C008 H008 120.1 . . ?
C007 C008 C00T 119.9(5) . . ?
C00T C008 H008 120.1 . . ?
C00C C009 H009 119.4 . . ?
C00C C009 C00S 121.1(5) . . ?
C00S C009 H009 119.4 . . ?
C00G C00A C00B 111.2(4) . . ?
C00O C00A C00B 127.8(4) . . ?
C00O C00A C00G 121.0(4) . . ?
C00A C00B C00E 114.1(4) . . ?
C00A C00B C00M 100.7(4) . . ?
C00A C00B C00P 109.8(4) . . ?
C00E C00B C00P 109.2(4) . . ?
C00M C00B C00E 113.2(4) . . ?
C00M C00B C00P 109.6(4) . . ?
C009 C00C H00H 120.0 . . ?
C009 C00C C00K 120.1(5) . . ?
C00K C00C H00H 120.0 . . ?
C00M C00D C00G 107.6(4) . . ?
C00S C00D C00G 131.3(4) . . ?
C00S C00D C00M 121.1(4) . . ?
C00B C00E H00I 109.5 . . ?
C00B C00E H00J 109.5 . . ?
C00B C00E H00K 109.5 . . ?
H00I C00E H00J 109.5 . . ?
H00I C00E H00K 109.5 . . ?
H00J C00E H00K 109.5 . . ?
C007 C00F H00F 120.4 . . ?
C00Q C00F C007 119.1(4) . . ?
C00Q C00F H00F 120.4 . . ?
C002 C00G C00D 131.0(5) . . ?
C00A C00G C002 120.1(5) . . ?
C00A C00G C00D 108.9(4) . . ?
C003 C00H C00H 121.0(5) . 2_756 ?
C00N C00H C003 117.8(5) . . ?
C00N C00H C00H 121.2(5) . 2_756 ?
C00J C00I C005 111.2(4) . . ?
C00N C00I C005 128.1(4) . . ?
C00N C00I C00J 120.7(4) . . ?
C001 C00J C00I 119.6(5) . . ?
C001 C00J C00R 132.2(5) . . ?
C00I C00J C00R 108.1(4) . . ?
C00C C00K H00L 120.2 . . ?
C00M C00K C00C 119.7(4) . . ?
C00M C00K H00L 120.2 . . ?
C004 C00L C00L 121.4(5) . 2_646 ?
C004 C00L C00O 117.2(4) . . ?
C00O C00L C00L 121.4(5) . 2_646 ?
C00D C00M C00B 111.6(4) . . ?
C00K C00M C00B 129.1(4) . . ?
C00K C00M C00D 119.3(4) . . ?
C00H C00N H00N 119.7 . . ?
C00I C00N C00H 120.6(4) . . ?
C00I C00N H00N 119.7 . . ?
C00A C00O C00L 120.6(4) . . ?
C00A C00O H00O 119.7 . . ?
C00L C00O H00O 119.7 . . ?
C00B C00P H00M 109.5 . . ?
C00B C00P H00P 109.5 . . ?
C00B C00P H00Q 109.5 . . ?
H00M C00P H00P 109.5 . . ?
H00M C00P H00Q 109.5 . . ?
H00P C00P H00Q 109.5 . . ?
C00F C00Q C005 128.6(4) . . ?
C00F C00Q C00R 120.7(4) . . ?
C00R C00Q C005 110.7(4) . . ?
C00Q C00R C00J 109.2(4) . . ?
C00Q C00R C00T 120.2(4) . . ?
C00T C00R C00J 130.5(4) . . ?
C009 C00S H00S 120.7 . . ?
C00D C00S C009 118.7(5) . . ?
C00D C00S H00S 120.7 . . ?
C008 C00T C00R 119.1(4) . . ?
C008 C00T H00T 120.4 . . ?
C00R C00T H00T 120.4 . . ?
C005 C00U H00D 109.5 . . ?
C005 C00U H00E 109.5 . . ?
C005 C00U H00G 109.5 . . ?
H00D C00U H00E 109.5 . . ?
H00D C00U H00G 109.5 . . ?
H00E C00U H00G 109.5 . . ?
C19 C7 C12 120.0 . . ?
C19 C7 C13 128.6(7) . . ?
C12 C7 C13 111.4(7) . . ?
C7 C19 H19 120.0 . . ?
C7 C19 C3AA 120.0 . . ?
C3AA C19 H19 120.0 . . ?
C19 C3AA C3AA 119.2(10) . 2_546 ?
C4AA C3AA C19 120.0 . . ?
C4AA C3AA C3AA 120.7(10) . 2_546 ?
C3AA C4AA H4AA 120.0 . . ?
C3AA C4AA C2AA 120.0 . . ?
C2AA C4AA H4AA 120.0 . . ?
C4AA C2AA H2AA 120.0 . . ?
C12 C2AA C4AA 120.0 . . ?
C12 C2AA H2AA 120.0 . . ?
C7 C12 C2 108.4(6) . . ?
C2AA C12 C7 120.0 . . ?
C2AA C12 C2 131.6(6) . . ?
C9 C8 C11 99.5(9) . . ?
C9 C8 C9AA 110.9(10) . . ?
C9 C8 C0BA 113.1(11) . . ?
C11 C8 C9AA 109.1(10) . . ?
C11 C8 C0BA 112.1(11) . . ?
C0BA C8 C9AA 111.5(11) . . ?
C6AA C9 C8 127.3(7) . . ?
C6AA C9 C6 120.0 . . ?
C6 C9 C8 112.7(7) . . ?
C9 C6AA H6AA 120.0 . . ?
C15 C6AA C9 120.0 . . ?
C15 C6AA H6AA 120.0 . . ?
C6AA C15 C15 121.1(10) . 2_656 ?
C8AA C15 C6AA 120.0 . . ?
C8AA C15 C15 118.9(10) . 2_656 ?
C15 C8AA H8AA 120.0 . . ?
C15 C8AA C16 120.0 . . ?
C16 C8AA H8AA 120.0 . . ?
C8AA C16 H16 120.0 . . ?
C6 C16 C8AA 120.0 . . ?
C6 C16 H16 120.0 . . ?
C9 C6 C5 107.6(6) . . ?
C16 C6 C9 120.0 . . ?
C16 C6 C5 132.3(6) . . ?
C5 C11 C8 111.5(7) . . ?
C5 C11 C10 120.0 . . ?
C10 C11 C8 128.5(7) . . ?
C11 C5 C6 108.5(5) . . ?
C11 C5 C7AA 120.0 . . ?
C7AA C5 C6 131.5(5) . . ?
C5 C7AA H7AA 120.0 . . ?
C18 C7AA C5 120.0 . . ?
C18 C7AA H7AA 120.0 . . ?
C7AA C18 H18 120.0 . . ?
C7AA C18 C4 120.0 . . ?
C4 C18 H18 120.0 . . ?
C18 C4 H4 120.0 . . ?
C10 C4 C18 120.0 . . ?
C10 C4 H4 120.0 . . ?
C11 C10 H10 120.0 . . ?
C4 C10 C11 120.0 . . ?
C4 C10 H10 120.0 . . ?
C7 C13 C17 101.3(8) . . ?
C7 C13 C0AA 114.5(10) . . ?
C7 C13 C1AA 109.9(11) . . ?
C17 C13 C0AA 111.6(11) . . ?
C1AA C13 C17 110.1(10) . . ?
C1AA C13 C0AA 109.2(11) . . ?
C2 C17 C13 110.3(6) . . ?
C2 C17 C3 120.0 . . ?
C3 C17 C13 129.6(6) . . ?
C17 C2 C12 108.4(5) . . ?
C5AA C2 C12 131.6(5) . . ?
C5AA C2 C17 120.0 . . ?
C2 C5AA H5AA 120.0 . . ?
C2 C5AA C14 120.0 . . ?
C14 C5AA H5AA 120.0 . . ?
C5AA C14 H14 120.0 . . ?
C1 C14 C5AA 120.0 . . ?
C1 C14 H14 120.0 . . ?
C14 C1 H1 120.0 . . ?
C14 C1 C3 120.0 . . ?
C3 C1 H1 120.0 . . ?
C17 C3 H3 120.0 . . ?
C1 C3 C17 120.0 . . ?
C1 C3 H3 120.0 . . ?
C13 C0AA H0AA 109.5 . . ?
C13 C0AA H0AB 109.5 . . ?
C13 C0AA H0AC 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
C13 C1AA H1AA 109.5 . . ?
C13 C1AA H1AB 109.5 . . ?
C13 C1AA H1AC 109.5 . . ?
H1AA C1AA H1AB 109.5 . . ?
H1AA C1AA H1AC 109.5 . . ?
H1AB C1AA H1AC 109.5 . . ?
C8 C9AA H9AA 109.5 . . ?
C8 C9AA H9AB 109.5 . . ?
C8 C9AA H9AC 109.5 . . ?
H9AA C9AA H9AB 109.5 . . ?
H9AA C9AA H9AC 109.5 . . ?
H9AB C9AA H9AC 109.5 . . ?
C8 C0BA H0BA 109.5 . . ?
C8 C0BA H0BB 109.5 . . ?
C8 C0BA H0BC 109.5 . . ?
H0BA C0BA H0BB 109.5 . . ?
H0BA C0BA H0BC 109.5 . . ?
H0BB C0BA H0BC 109.5 . . ?

_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_mfm_100k
_database_code_depnum_ccdc_archive 'CCDC 1999753'
loop_
_audit_author_name
_audit_author_address
'Marc Little'
;University of Liverpool
United Kingdom
;
_audit_update_record             
;
2020-04-28 deposited with the CCDC.	2020-07-28 downloaded from the CCDC.
;
_audit_creation_date             2020-01-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C31 H30)'
_chemical_formula_sum            'C62 H60'
_chemical_formula_weight         805.10
_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'

_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                   8.5024(8)
_cell_length_b                   11.1377(10)
_cell_length_c                   26.180(2)
_cell_angle_alpha                83.462(7)
_cell_angle_beta                 84.924(7)
_cell_angle_gamma                89.341(7)
_cell_volume                     2453.4(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4489
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.0670
_cell_measurement_theta_min      1.8210
_shelx_estimated_absorpt_T_max   0.998
_shelx_estimated_absorpt_T_min   0.984
_exptl_absorpt_coefficient_mu    0.061
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.090
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             864
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.266
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1343
_diffrn_reflns_av_unetI/netI     0.1248
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            30026
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        23.256
_diffrn_reflns_theta_max         23.256
_diffrn_reflns_theta_min         1.840
_diffrn_ambient_temperature      100
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -95.00  30.00   1.00   60.00    --   -5.00 -68.00   0.00  125
  2  ω    -95.00  30.00   1.00   60.00    --   -5.00 -68.00 120.00  125
  3  ω    -95.00  30.00   1.00   60.00    --   -5.00 -68.00 240.00  125
  4  ω    -95.00  30.00   1.00   60.00    --   -5.00 -30.00  90.00  125
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0518208000
_diffrn_orient_matrix_UB_12      -0.0468057000
_diffrn_orient_matrix_UB_13      -0.0040346000
_diffrn_orient_matrix_UB_21      0.0469234000
_diffrn_orient_matrix_UB_22      -0.0099263000
_diffrn_orient_matrix_UB_23      -0.0229173000
_diffrn_orient_matrix_UB_31      0.0461212000
_diffrn_orient_matrix_UB_32      -0.0426580000
_diffrn_orient_matrix_UB_33      0.0144205000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3474
_reflns_number_total             7071
_reflns_odcompleteness_completeness 88.10
_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 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (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         0.194
_refine_diff_density_min         -0.203
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         7071
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1666
_refine_ls_R_factor_gt           0.0682
_refine_ls_restrained_S_all      0.995
_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)+(0.0700P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1370
_refine_ls_wR_factor_ref         0.1792
_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. Restrained distances
 C14-C11
 1.49 with sigma of 0.01
 C54-C37
 1.49 with sigma of 0.01
 C3-C23
 1.49 with sigma of 0.01
3.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C32(H32A,H32B)
3.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C4(H4), C2(H2), C12(H12), C10(H10), C9(H9), C18(H18), C16(H16),
 C25(H25), C27(H27), C35(H35), C36(H36), C38(H38), C44(H44), C42(H42), C41(H41),
  C49(H49), C47(H47), C58(H58), C56(H56)
3.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C29(H29A,H29B,
 H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C51(H51A,H51B,H51C), C52(H52A,
 H52B,H52C), C53(H53A,H53B,H53C), C60(H60A,H60B,H60C), C61(H61A,H61B,H61C),
 C62(H62A,H62B,H62C)
;
_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
C1 C 0.2280(4) 0.3267(4) 0.50163(15) 0.0377(10) Uani 1 1 d . . . . .
C6 C 0.2637(4) 0.2006(4) 0.50580(15) 0.0392(10) Uani 1 1 d . . . . .
C5 C 0.1936(5) 0.1264(4) 0.47366(16) 0.0492(12) Uani 1 1 d . . . . .
H5 H 0.215107 0.042114 0.476328 0.059 Uiso 1 1 calc R . . . .
C4 C 0.0915(5) 0.1787(4) 0.43767(17) 0.0488(12) Uani 1 1 d . . . . .
H4 H 0.045068 0.128488 0.416141 0.059 Uiso 1 1 calc R . . . .
C3 C 0.0561(4) 0.3044(4) 0.43262(15) 0.0417(11) Uani 1 1 d D . . . .
C2 C 0.1266(4) 0.3780(4) 0.46548(15) 0.0387(10) Uani 1 1 d . . . . .
H2 H 0.104786 0.462187 0.462919 0.046 Uiso 1 1 calc R . . . .
C7 C 0.4073(4) 0.2833(4) 0.56787(16) 0.0398(11) Uani 1 1 d . . . . .
C12 C 0.5120(4) 0.2831(4) 0.60650(15) 0.0417(11) Uani 1 1 d . . . . .
H12 H 0.533325 0.356529 0.619779 0.050 Uiso 1 1 calc R . . . .
C11 C 0.5866(4) 0.1743(4) 0.62603(15) 0.0406(11) Uani 1 1 d D . . . .
C10 C 0.5524(5) 0.0655(4) 0.60509(17) 0.0504(12) Uani 1 1 d . . . . .
H10 H 0.600889 -0.007833 0.617758 0.060 Uiso 1 1 calc R . . . .
C9 C 0.4478(5) 0.0644(4) 0.56586(17) 0.0509(12) Uani 1 1 d . . . . .
H9 H 0.426572 -0.008988 0.552532 0.061 Uiso 1 1 calc R . . . .
C8 C 0.3755(4) 0.1728(4) 0.54673(15) 0.0385(10) Uani 1 1 d . . . . .
C13 C 0.3153(5) 0.3875(4) 0.54134(16) 0.0435(11) Uani 1 1 d . . . . .
H13A H 0.387536 0.451566 0.523923 0.052 Uiso 1 1 calc R . . . .
H13B H 0.239650 0.423041 0.566405 0.052 Uiso 1 1 calc R . . . .
C14 C 0.6971(4) 0.1723(3) 0.66873(16) 0.0388(10) Uani 1 1 d D . . . .
C19 C 0.6354(4) 0.1492(3) 0.72140(16) 0.0384(10) Uani 1 1 d . . . . .
C18 C 0.7400(5) 0.1458(3) 0.76096(16) 0.0416(11) Uani 1 1 d . . . . .
H18 H 0.699220 0.127470 0.795915 0.050 Uiso 1 1 calc R . . . .
C17 C 0.9036(5) 0.1691(4) 0.74964(17) 0.0428(11) Uani 1 1 d . . . . .
C16 C 0.9616(5) 0.1937(4) 0.69751(17) 0.0464(12) Uani 1 1 d . . . . .
H16 H 1.070956 0.210125 0.689456 0.056 Uiso 1 1 calc R . . . .
C15 C 0.8627(5) 0.1949(4) 0.65653(16) 0.0457(11) Uani 1 1 d . . . . .
C20 C 0.9329(5) 0.2235(5) 0.59983(17) 0.0627(14) Uani 1 1 d . . . . .
H20A H 0.898698 0.161832 0.579315 0.094 Uiso 1 1 calc GR . . . .
H20B H 1.048420 0.223571 0.598597 0.094 Uiso 1 1 calc GR . . . .
H20C H 0.895939 0.303051 0.585719 0.094 Uiso 1 1 calc GR . . . .
C21 C 1.0138(5) 0.1665(4) 0.79357(16) 0.0527(12) Uani 1 1 d . . . . .
H21A H 1.077398 0.092503 0.794703 0.079 Uiso 1 1 calc GR . . . .
H21B H 0.950261 0.168481 0.826578 0.079 Uiso 1 1 calc GR . . . .
H21C H 1.083649 0.237043 0.787309 0.079 Uiso 1 1 calc GR . . . .
C22 C 0.4579(4) 0.1244(4) 0.73532(17) 0.0512(12) Uani 1 1 d . . . . .
H22A H 0.396167 0.185070 0.715578 0.077 Uiso 1 1 calc GR . . . .
H22B H 0.432352 0.128536 0.772316 0.077 Uiso 1 1 calc GR . . . .
H22C H 0.432467 0.043702 0.726916 0.077 Uiso 1 1 calc GR . . . .
C23 C -0.0493(5) 0.3611(3) 0.39273(15) 0.0403(11) Uani 1 1 d D . . . .
C24 C 0.0172(5) 0.4365(4) 0.34810(16) 0.0430(11) Uani 1 1 d . . . . .
C25 C -0.0829(5) 0.4901(4) 0.31180(17) 0.0474(12) Uani 1 1 d . . . . .
H25 H -0.037933 0.540542 0.282580 0.057 Uiso 1 1 calc R . . . .
C26 C -0.2486(5) 0.4714(4) 0.31737(16) 0.0444(11) Uani 1 1 d . . . . .
C27 C -0.3120(5) 0.3967(4) 0.36159(17) 0.0454(11) Uani 1 1 d . . . . .
H27 H -0.422840 0.383841 0.366097 0.054 Uiso 1 1 calc R . . . .
C28 C -0.2183(5) 0.3407(4) 0.39918(17) 0.0443(11) Uani 1 1 d . . . . .
C29 C 0.1962(5) 0.4588(4) 0.33840(17) 0.0549(13) Uani 1 1 d . . . . .
H29A H 0.232301 0.500028 0.366360 0.082 Uiso 1 1 calc GR . . . .
H29B H 0.219026 0.509249 0.305443 0.082 Uiso 1 1 calc GR . . . .
H29C H 0.251348 0.381260 0.337220 0.082 Uiso 1 1 calc GR . . . .
C30 C -0.3521(5) 0.5286(4) 0.27646(17) 0.0564(13) Uani 1 1 d . . . . .
H30A H -0.311506 0.609078 0.262974 0.085 Uiso 1 1 calc GR . . . .
H30B H -0.460663 0.535761 0.291879 0.085 Uiso 1 1 calc GR . . . .
H30C H -0.350773 0.477798 0.248226 0.085 Uiso 1 1 calc GR . . . .
C31 C -0.2938(5) 0.2662(4) 0.44785(17) 0.0564(13) Uani 1 1 d . . . . .
H31A H -0.247785 0.184856 0.450705 0.085 Uiso 1 1 calc GR . . . .
H31B H -0.407847 0.260582 0.445642 0.085 Uiso 1 1 calc GR . . . .
H31C H -0.273865 0.305464 0.478294 0.085 Uiso 1 1 calc GR . . . .
C32 C 0.3288(4) 0.5200(4) 0.94816(16) 0.0465(11) Uani 1 1 d . . . . .
H32A H 0.256276 0.588886 0.940951 0.056 Uiso 1 1 calc R . . . .
H32B H 0.382032 0.530897 0.979441 0.056 Uiso 1 1 calc R . . . .
C33 C 0.4493(5) 0.5080(4) 0.90177(16) 0.0413(11) Uani 1 1 d . . . . .
C34 C 0.4325(4) 0.3940(4) 0.88265(16) 0.0403(11) Uani 1 1 d . . . . .
C35 C 0.5308(5) 0.3625(4) 0.84030(16) 0.0451(11) Uani 1 1 d . . . . .
H35 H 0.519420 0.286325 0.828001 0.054 Uiso 1 1 calc R . . . .
C36 C 0.6467(5) 0.4450(4) 0.81610(16) 0.0428(11) Uani 1 1 d . . . . .
H36 H 0.712923 0.423316 0.787411 0.051 Uiso 1 1 calc R . . . .
C37 C 0.6671(4) 0.5601(4) 0.83363(15) 0.0395(11) Uani 1 1 d D . . . .
C38 C 0.5664(5) 0.5914(4) 0.87684(17) 0.0464(11) Uani 1 1 d . . . . .
H38 H 0.577233 0.667812 0.889023 0.056 Uiso 1 1 calc R . . . .
C39 C 0.2396(5) 0.3983(4) 0.95442(16) 0.0416(11) Uani 1 1 d . . . . .
C44 C 0.1129(5) 0.3551(4) 0.99033(16) 0.0436(11) Uani 1 1 d . . . . .
H44 H 0.072197 0.403038 1.016276 0.052 Uiso 1 1 calc R . . . .
C43 C 0.0473(4) 0.2402(4) 0.98733(16) 0.0416(11) Uani 1 1 d . . . . .
C42 C 0.1138(5) 0.1678(4) 0.94898(16) 0.0461(11) Uani 1 1 d . . . . .
H42 H 0.072249 0.089377 0.947898 0.055 Uiso 1 1 calc R . . . .
C41 C 0.2398(5) 0.2099(4) 0.91267(16) 0.0465(11) Uani 1 1 d . . . . .
H41 H 0.281773 0.161425 0.887078 0.056 Uiso 1 1 calc R . . . .
C40 C 0.3014(4) 0.3255(4) 0.91549(16) 0.0397(11) Uani 1 1 d . . . . .
C45 C -0.0946(4) 0.1922(3) 1.02326(16) 0.0387(10) Uani 1 1 d . . . . .
C50 C -0.2467(5) 0.1849(4) 1.00309(16) 0.0407(11) Uani 1 1 d . . . . .
C49 C -0.3775(5) 0.1406(4) 1.03749(17) 0.0468(12) Uani 1 1 d . . . . .
H49 H -0.477411 0.134986 1.024287 0.056 Uiso 1 1 calc R . . . .
C48 C -0.3648(5) 0.1048(4) 1.09024(17) 0.0461(11) Uani 1 1 d . . . . .
C47 C -0.2151(5) 0.1146(4) 1.10964(16) 0.0422(11) Uani 1 1 d . . . . .
H47 H -0.204919 0.093615 1.145398 0.051 Uiso 1 1 calc R . . . .
C46 C -0.0809(4) 0.1552(3) 1.07661(16) 0.0396(11) Uani 1 1 d . . . . .
C51 C -0.2679(5) 0.2260(4) 0.94619(17) 0.0574(13) Uani 1 1 d . . . . .
H51A H -0.205084 0.173982 0.924382 0.086 Uiso 1 1 calc GR . . . .
H51B H -0.232485 0.309840 0.937621 0.086 Uiso 1 1 calc GR . . . .
H51C H -0.379567 0.220312 0.940208 0.086 Uiso 1 1 calc GR . . . .
C52 C 0.0822(4) 0.1526(4) 1.09856(16) 0.0499(12) Uani 1 1 d . . . . .
H52A H 0.128825 0.233546 1.092466 0.075 Uiso 1 1 calc GR . . . .
H52B H 0.151738 0.095773 1.081392 0.075 Uiso 1 1 calc GR . . . .
H52C H 0.069506 0.126637 1.135737 0.075 Uiso 1 1 calc GR . . . .
C53 C -0.5080(5) 0.0531(4) 1.12545(17) 0.0557(13) Uani 1 1 d . . . . .
H53A H -0.588556 0.116106 1.128497 0.084 Uiso 1 1 calc GR . . . .
H53B H -0.474886 0.024926 1.159703 0.084 Uiso 1 1 calc GR . . . .
H53C H -0.551857 -0.014781 1.110606 0.084 Uiso 1 1 calc GR . . . .
C54 C 0.7904(4) 0.6462(3) 0.80528(15) 0.0385(10) Uani 1 1 d D . . . .
C59 C 0.9545(5) 0.6269(4) 0.81270(16) 0.0442(11) Uani 1 1 d . . . . .
C58 C 1.0676(5) 0.7061(4) 0.78359(17) 0.0476(12) Uani 1 1 d . . . . .
H58 H 1.175763 0.694378 0.789266 0.057 Uiso 1 1 calc R . . . .
C57 C 1.0276(5) 0.8005(4) 0.74701(17) 0.0446(11) Uani 1 1 d . . . . .
C56 C 0.8653(5) 0.8198(4) 0.74017(16) 0.0445(11) Uani 1 1 d . . . . .
H56 H 0.835119 0.884640 0.716200 0.053 Uiso 1 1 calc R . . . .
C55 C 0.7462(5) 0.7437(4) 0.76861(16) 0.0426(11) Uani 1 1 d . . . . .
C60 C 0.5723(4) 0.7670(4) 0.75744(17) 0.0522(12) Uani 1 1 d . . . . .
H60A H 0.506209 0.766134 0.790112 0.078 Uiso 1 1 calc GR . . . .
H60B H 0.536834 0.703733 0.738000 0.078 Uiso 1 1 calc GR . . . .
H60C H 0.563562 0.845969 0.737142 0.078 Uiso 1 1 calc GR . . . .
C61 C 1.1541(5) 0.8792(4) 0.71406(19) 0.0641(14) Uani 1 1 d . . . . .
H61A H 1.107701 0.957018 0.701837 0.096 Uiso 1 1 calc GR . . . .
H61B H 1.194246 0.838067 0.684394 0.096 Uiso 1 1 calc GR . . . .
H61C H 1.241016 0.892762 0.734919 0.096 Uiso 1 1 calc GR . . . .
C62 C 1.0076(5) 0.5251(4) 0.85173(18) 0.0562(13) Uani 1 1 d . . . . .
H62A H 0.986907 0.446907 0.839899 0.084 Uiso 1 1 calc GR . . . .
H62B H 0.948997 0.530312 0.885370 0.084 Uiso 1 1 calc GR . . . .
H62C H 1.120873 0.532954 0.854931 0.084 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
C1 C6 1.427(5) . ?
C1 C2 1.406(5) . ?
C1 C13 1.549(5) . ?
C6 C5 1.416(5) . ?
C6 C8 1.499(5) . ?
C5 C4 1.410(6) . ?
C4 C3 1.422(5) . ?
C3 C2 1.426(5) . ?
C3 C23 1.515(5) . ?
C7 C12 1.405(5) . ?
C7 C8 1.443(5) . ?
C7 C13 1.527(5) . ?
C12 C11 1.425(5) . ?
C11 C10 1.428(5) . ?
C11 C14 1.521(5) . ?
C10 C9 1.418(5) . ?
C9 C8 1.409(5) . ?
C14 C19 1.428(5) . ?
C14 C15 1.434(5) . ?
C19 C18 1.421(5) . ?
C19 C22 1.541(5) . ?
C18 C17 1.417(5) . ?
C17 C16 1.407(5) . ?
C17 C21 1.544(5) . ?
C16 C15 1.420(5) . ?
C15 C20 1.549(6) . ?
C23 C24 1.436(5) . ?
C23 C28 1.449(5) . ?
C24 C25 1.410(5) . ?
C24 C29 1.539(5) . ?
C25 C26 1.419(5) . ?
C26 C27 1.415(6) . ?
C26 C30 1.526(5) . ?
C27 C28 1.407(5) . ?
C28 C31 1.533(6) . ?
C32 C33 1.535(5) . ?
C32 C39 1.546(5) . ?
C33 C34 1.430(5) . ?
C33 C38 1.431(5) . ?
C34 C35 1.403(5) . ?
C34 C40 1.504(5) . ?
C35 C36 1.413(5) . ?
C36 C37 1.427(5) . ?
C37 C38 1.430(5) . ?
C37 C54 1.514(5) . ?
C39 C44 1.416(5) . ?
C39 C40 1.434(5) . ?
C44 C43 1.416(5) . ?
C43 C42 1.432(5) . ?
C43 C45 1.525(5) . ?
C42 C41 1.415(5) . ?
C41 C40 1.408(5) . ?
C45 C50 1.446(5) . ?
C45 C46 1.425(5) . ?
C50 C49 1.423(5) . ?
C50 C51 1.533(5) . ?
C49 C48 1.406(6) . ?
C48 C47 1.422(5) . ?
C48 C53 1.536(5) . ?
C47 C46 1.415(5) . ?
C46 C52 1.547(5) . ?
C54 C59 1.436(5) . ?
C54 C55 1.435(5) . ?
C59 C58 1.421(6) . ?
C59 C62 1.529(6) . ?
C58 C57 1.399(6) . ?
C57 C56 1.418(5) . ?
C57 C61 1.534(6) . ?
C56 C55 1.428(5) . ?
C55 C60 1.546(5) . ?

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
C6 C1 C13 109.7(3) . . ?
C2 C1 C6 120.8(4) . . ?
C2 C1 C13 129.5(4) . . ?
C1 C6 C8 108.8(3) . . ?
C5 C6 C1 119.4(4) . . ?
C5 C6 C8 131.9(4) . . ?
C4 C5 C6 119.4(4) . . ?
C5 C4 C3 122.0(4) . . ?
C4 C3 C2 118.1(4) . . ?
C4 C3 C23 121.8(4) . . ?
C2 C3 C23 120.0(4) . . ?
C1 C2 C3 120.4(4) . . ?
C12 C7 C8 120.2(4) . . ?
C12 C7 C13 130.0(4) . . ?
C8 C7 C13 109.8(3) . . ?
C7 C12 C11 120.9(4) . . ?
C12 C11 C10 118.1(4) . . ?
C12 C11 C14 121.5(4) . . ?
C10 C11 C14 120.4(4) . . ?
C9 C10 C11 121.6(4) . . ?
C8 C9 C10 119.7(4) . . ?
C7 C8 C6 108.4(3) . . ?
C9 C8 C6 132.1(4) . . ?
C9 C8 C7 119.5(4) . . ?
C7 C13 C1 103.3(3) . . ?
C19 C14 C11 119.7(3) . . ?
C19 C14 C15 119.7(3) . . ?
C15 C14 C11 120.5(4) . . ?
C14 C19 C22 120.5(4) . . ?
C18 C19 C14 119.3(3) . . ?
C18 C19 C22 120.2(4) . . ?
C17 C18 C19 121.7(4) . . ?
C18 C17 C21 120.5(4) . . ?
C16 C17 C18 118.0(4) . . ?
C16 C17 C21 121.5(4) . . ?
C17 C16 C15 122.4(4) . . ?
C14 C15 C20 121.0(4) . . ?
C16 C15 C14 118.8(4) . . ?
C16 C15 C20 120.1(4) . . ?
C24 C23 C3 120.2(4) . . ?
C24 C23 C28 119.1(4) . . ?
C28 C23 C3 120.6(4) . . ?
C23 C24 C29 121.5(4) . . ?
C25 C24 C23 119.5(4) . . ?
C25 C24 C29 119.0(4) . . ?
C24 C25 C26 122.3(4) . . ?
C25 C26 C30 120.6(4) . . ?
C27 C26 C25 117.4(4) . . ?
C27 C26 C30 122.0(4) . . ?
C28 C27 C26 123.0(4) . . ?
C23 C28 C31 120.3(4) . . ?
C27 C28 C23 118.7(4) . . ?
C27 C28 C31 120.9(4) . . ?
C33 C32 C39 102.8(3) . . ?
C34 C33 C32 110.5(3) . . ?
C34 C33 C38 119.5(4) . . ?
C38 C33 C32 130.0(4) . . ?
C33 C34 C40 108.2(3) . . ?
C35 C34 C33 120.8(4) . . ?
C35 C34 C40 131.0(4) . . ?
C34 C35 C36 119.4(4) . . ?
C35 C36 C37 121.7(4) . . ?
C36 C37 C38 118.4(4) . . ?
C36 C37 C54 119.4(4) . . ?
C38 C37 C54 122.2(4) . . ?
C37 C38 C33 120.2(4) . . ?
C44 C39 C32 130.1(4) . . ?
C44 C39 C40 120.1(4) . . ?
C40 C39 C32 109.8(4) . . ?
C43 C44 C39 119.6(4) . . ?
C44 C43 C42 119.3(4) . . ?
C44 C43 C45 121.7(4) . . ?
C42 C43 C45 119.0(4) . . ?
C41 C42 C43 121.8(4) . . ?
C40 C41 C42 118.2(4) . . ?
C39 C40 C34 108.6(4) . . ?
C41 C40 C34 130.3(4) . . ?
C41 C40 C39 121.1(4) . . ?
C50 C45 C43 119.6(4) . . ?
C46 C45 C43 121.3(3) . . ?
C46 C45 C50 119.1(4) . . ?
C45 C50 C51 121.0(4) . . ?
C49 C50 C45 118.5(4) . . ?
C49 C50 C51 120.5(4) . . ?
C48 C49 C50 122.6(4) . . ?
C49 C48 C47 118.2(4) . . ?
C49 C48 C53 120.7(4) . . ?
C47 C48 C53 121.1(4) . . ?
C46 C47 C48 121.1(4) . . ?
C45 C46 C52 120.4(4) . . ?
C47 C46 C45 120.4(4) . . ?
C47 C46 C52 119.1(4) . . ?
C59 C54 C37 120.1(4) . . ?
C55 C54 C37 120.6(3) . . ?
C55 C54 C59 119.1(4) . . ?
C54 C59 C62 121.2(4) . . ?
C58 C59 C54 118.6(4) . . ?
C58 C59 C62 120.2(4) . . ?
C57 C58 C59 123.3(4) . . ?
C58 C57 C56 117.8(4) . . ?
C58 C57 C61 121.7(4) . . ?
C56 C57 C61 120.5(4) . . ?
C57 C56 C55 121.3(4) . . ?
C54 C55 C60 121.8(4) . . ?
C56 C55 C54 119.8(4) . . ?
C56 C55 C60 118.4(4) . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.155
_oxdiff_exptl_absorpt_empirical_full_min 0.874
####################################################################### 
# 
# 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_ca_mef1_100k
_database_code_depnum_ccdc_archive 'CCDC 1999752'
loop_
_audit_author_name
_audit_author_address
'Marc Little'
;University of Liverpool
United Kingdom
;
_audit_update_record             
;
2020-04-28 deposited with the CCDC.	2020-07-28 downloaded from the CCDC.
;
_audit_creation_date             2019-02-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H14'
_chemical_formula_sum            'C15 H14'
_chemical_formula_weight         194.26
_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'

_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      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   21.5488(14)
_cell_length_b                   21.5488(14)
_cell_length_c                   9.6725(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4491.4(6)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    7759
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.169
_cell_measurement_theta_min      2.308
_shelx_estimated_absorpt_T_max   0.980
_shelx_estimated_absorpt_T_min   0.967
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.4763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0984 before and 0.0786 after correction.
The Ratio of minimum to maximum transmission is 0.6382.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.315
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            25139
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.988
_diffrn_reflns_theta_min         1.890
_diffrn_ambient_temperature      100
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2650
_reflns_number_total             3576
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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         0.153
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         3576
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0478
_refine_ls_restrained_S_all      1.049
_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)+(0.0543P)²+1.7876P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1180
_refine_ls_wR_factor_ref         0.1338
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11)
2.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15C,H15B,H15A)
;
_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
C1 C 0.60849(4) 0.44395(4) 0.42990(10) 0.0237(2) Uani 1 1 d . . . . .
C2 C 0.62488(5) 0.47190(5) 0.55385(11) 0.0306(2) Uani 1 1 d . . . . .
H2 H 0.6268 0.5158 0.5612 0.037 Uiso 1 1 calc R . . . .
C3 C 0.63849(6) 0.43448(6) 0.66757(12) 0.0367(3) Uani 1 1 d . . . . .
H3 H 0.6497 0.4531 0.7530 0.044 Uiso 1 1 calc R . . . .
C4 C 0.63587(5) 0.37023(6) 0.65718(13) 0.0365(3) Uani 1 1 d . . . . .
H4 H 0.6452 0.3454 0.7357 0.044 Uiso 1 1 calc R . . . .
C5 C 0.61973(5) 0.34186(5) 0.53344(12) 0.0308(2) Uani 1 1 d . . . . .
H5 H 0.6179 0.2979 0.5265 0.037 Uiso 1 1 calc R . . . .
C6 C 0.60622(4) 0.37914(4) 0.41973(10) 0.0238(2) Uani 1 1 d . . . . .
C7 C 0.58835(4) 0.36292(4) 0.27782(11) 0.0252(2) Uani 1 1 d . . . . .
C8 C 0.57921(5) 0.30539(5) 0.21516(14) 0.0341(3) Uani 1 1 d . . . . .
H8 H 0.5842 0.2681 0.2663 0.041 Uiso 1 1 calc R . . . .
C9 C 0.56274(5) 0.30383(6) 0.07671(14) 0.0423(3) Uani 1 1 d . . . . .
H9 H 0.5566 0.2650 0.0324 0.051 Uiso 1 1 calc R . . . .
C10 C 0.55506(5) 0.35819(7) 0.00189(13) 0.0430(3) Uani 1 1 d . . . . .
H10 H 0.5437 0.3561 -0.0929 0.052 Uiso 1 1 calc R . . . .
C11 C 0.56374(5) 0.41584(6) 0.06427(12) 0.0353(3) Uani 1 1 d . . . . .
H11 H 0.5582 0.4530 0.0130 0.042 Uiso 1 1 calc R . . . .
C12 C 0.58059(5) 0.41793(5) 0.20246(11) 0.0263(2) Uani 1 1 d . . . . .
C13 C 0.59168(5) 0.47427(5) 0.29317(11) 0.0270(2) Uani 1 1 d . . . . .
C14 C 0.64520(6) 0.51460(6) 0.23873(13) 0.0395(3) Uani 1 1 d . . . . .
H14A H 0.6501 0.5511 0.2982 0.059 Uiso 1 1 calc GR . . . .
H14B H 0.6359 0.5280 0.1441 0.059 Uiso 1 1 calc GR . . . .
H14C H 0.6837 0.4904 0.2392 0.059 Uiso 1 1 calc GR . . . .
C15 C 0.53175(6) 0.51267(6) 0.30644(14) 0.0398(3) Uani 1 1 d . . . . .
H15C H 0.4978 0.4858 0.3374 0.060 Uiso 1 1 calc GR . . . .
H15B H 0.5212 0.5307 0.2164 0.060 Uiso 1 1 calc GR . . . .
H15A H 0.5380 0.5460 0.3740 0.060 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
C1 C2 1.3875(14) . ?
C1 C6 1.4009(13) . ?
C1 C13 1.5189(14) . ?
C2 H2 0.9500 . ?
C2 C3 1.3950(16) . ?
C3 H3 0.9500 . ?
C3 C4 1.3894(18) . ?
C4 H4 0.9500 . ?
C4 C5 1.3882(17) . ?
C5 H5 0.9500 . ?
C5 C6 1.3927(14) . ?
C6 C7 1.4679(15) . ?
C7 C8 1.3938(14) . ?
C7 C12 1.4016(14) . ?
C8 H8 0.9500 . ?
C8 C9 1.3858(19) . ?
C9 H9 0.9500 . ?
C9 C10 1.387(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.3936(18) . ?
C11 H11 0.9500 . ?
C11 C12 1.3859(15) . ?
C12 C13 1.5169(14) . ?
C13 C14 1.5370(15) . ?
C13 C15 1.5392(15) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15C 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15A 0.9800 . ?

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
C2 C1 C6 120.15(9) . . ?
C2 C1 C13 128.78(9) . . ?
C6 C1 C13 111.07(9) . . ?
C1 C2 H2 120.5 . . ?
C1 C2 C3 118.94(10) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.70(11) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.75(11) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 120.7 . . ?
C4 C5 C6 118.64(10) . . ?
C6 C5 H5 120.7 . . ?
C1 C6 C7 108.19(8) . . ?
C5 C6 C1 120.82(10) . . ?
C5 C6 C7 131.00(9) . . ?
C8 C7 C6 130.95(10) . . ?
C8 C7 C12 120.61(10) . . ?
C12 C7 C6 108.44(8) . . ?
C7 C8 H8 120.7 . . ?
C9 C8 C7 118.56(12) . . ?
C9 C8 H8 120.7 . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C10 120.94(11) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 119.6 . . ?
C9 C10 C11 120.73(12) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 120.6 . . ?
C12 C11 C10 118.80(12) . . ?
C12 C11 H11 120.6 . . ?
C7 C12 C13 110.94(9) . . ?
C11 C12 C7 120.36(10) . . ?
C11 C12 C13 128.70(10) . . ?
C1 C13 C14 111.26(9) . . ?
C1 C13 C15 111.03(9) . . ?
C12 C13 C1 101.35(8) . . ?
C12 C13 C14 111.87(9) . . ?
C12 C13 C15 110.27(9) . . ?
C14 C13 C15 110.74(10) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15C 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15A 109.5 . . ?
H15C C15 H15B 109.5 . . ?
H15C C15 H15A 109.5 . . ?
H15B C15 H15A 109.5 . . ?

_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_s2_298k
_database_code_depnum_ccdc_archive 'CCDC 1999751'
loop_
_audit_author_name
_audit_author_address
'Marc Little'
;University of Liverpool
United Kingdom
;
_audit_update_record             
;
2020-04-28 deposited with the CCDC.	2020-07-28 downloaded from the CCDC.
;
_audit_creation_date             2019-11-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C24 H14 O4 S2)'
_chemical_formula_sum            'C48 H28 O8 S4'
_chemical_formula_weight         860.94
_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                   7.3833(13)
_cell_length_b                   8.4946(16)
_cell_length_c                   15.020(3)
_cell_angle_alpha                94.371(5)
_cell_angle_beta                 93.590(6)
_cell_angle_gamma                90.853(5)
_cell_volume                     937.3(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2637
_cell_measurement_temperature    298
_cell_measurement_theta_max      25.631
_cell_measurement_theta_min      2.405
_shelx_estimated_absorpt_T_max   0.997
_shelx_estimated_absorpt_T_min   0.972
_exptl_absorpt_coefficient_mu    0.316
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0843 before and 0.0668 after correction. The Ratio of minimum to maximum transmission is 0.6476. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0857
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_number            3813
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.402
_diffrn_reflns_theta_min         2.405
_diffrn_ambient_temperature      298
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2510
_reflns_number_total             3813
_reflns_special_details          
;
 _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 v8.34A (Bruker, 2013)'
_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3813
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1041
_refine_ls_R_factor_gt           0.0653
_refine_ls_restrained_S_all      1.057
_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)+(0.0645P)²+0.9621P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1639
_refine_ls_wR_factor_ref         0.1804
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.802(3)
 0.198(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12), C14(H14),
 C15(H15), C16(H16), C17(H17), C21(H21), C22(H22), C24(H24)
;
_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
S1 S 0.66117(17) 0.54484(11) 0.63924(7) 0.0387(3) Uani 1 1 d . . . . .
S2 S 0.81319(18) -0.09418(13) 0.19538(7) 0.0427(3) Uani 1 1 d . . . . .
O1 O 0.4875(5) 0.4623(3) 0.6326(2) 0.0484(9) Uani 1 1 d . . . . .
O2 O 0.8005(5) 0.4745(4) 0.5875(2) 0.0578(10) Uani 1 1 d . . . . .
O3 O 0.6654(5) -0.2067(4) 0.1934(2) 0.0607(10) Uani 1 1 d . . . . .
O4 O 0.9794(5) -0.1493(4) 0.1589(2) 0.0557(9) Uani 1 1 d . . . . .
C1 C 0.6308(6) 0.7459(4) 0.6217(3) 0.0305(9) Uani 1 1 d . . . . .
C2 C 0.5649(6) 0.8037(4) 0.5431(3) 0.0318(9) Uani 1 1 d . . . . .
H2 H 0.5395 0.7361 0.4920 0.038 Uiso 1 1 calc R . . . .
C3 C 0.5370(5) 0.9659(4) 0.5415(3) 0.0287(9) Uani 1 1 d . . . . .
C4 C 0.5775(6) 1.0606(5) 0.6204(3) 0.0385(11) Uani 1 1 d . . . . .
H4 H 0.5583 1.1686 0.6204 0.046 Uiso 1 1 calc R . . . .
C5 C 0.6455(6) 1.0002(5) 0.6989(3) 0.0371(10) Uani 1 1 d . . . . .
H5 H 0.6721 1.0671 0.7501 0.045 Uiso 1 1 calc R . . . .
C6 C 0.6732(5) 0.8401(4) 0.7002(3) 0.0291(9) Uani 1 1 d . . . . .
C7 C 0.7394(6) 0.5866(5) 0.7520(3) 0.0346(10) Uani 1 1 d . . . . .
C8 C 0.7378(6) 0.7476(4) 0.7747(3) 0.0294(9) Uani 1 1 d . . . . .
C9 C 0.7964(6) 0.8011(5) 0.8621(3) 0.0365(10) Uani 1 1 d . . . . .
H9 H 0.7993 0.9086 0.8795 0.044 Uiso 1 1 calc R . . . .
C10 C 0.8502(6) 0.6932(5) 0.9228(3) 0.0426(11) Uani 1 1 d . . . . .
H10 H 0.8867 0.7288 0.9813 0.051 Uiso 1 1 calc R . . . .
C11 C 0.8504(7) 0.5344(5) 0.8976(3) 0.0447(12) Uani 1 1 d . . . . .
H11 H 0.8901 0.4641 0.9388 0.054 Uiso 1 1 calc R . . . .
C12 C 0.7923(7) 0.4777(5) 0.8118(3) 0.0436(12) Uani 1 1 d . . . . .
H12 H 0.7889 0.3700 0.7949 0.052 Uiso 1 1 calc R . . . .
C13 C 0.7450(6) 0.0816(5) 0.1483(3) 0.0369(10) Uani 1 1 d . . . . .
C14 C 0.6869(7) 0.0960(6) 0.0600(3) 0.0472(12) Uani 1 1 d . . . . .
H14 H 0.6790 0.0085 0.0186 0.057 Uiso 1 1 calc R . . . .
C15 C 0.6412(7) 0.2441(6) 0.0351(3) 0.0510(13) Uani 1 1 d . . . . .
H15 H 0.6004 0.2572 -0.0237 0.061 Uiso 1 1 calc R . . . .
C16 C 0.6558(7) 0.3732(6) 0.0975(3) 0.0468(12) Uani 1 1 d . . . . .
H16 H 0.6254 0.4725 0.0797 0.056 Uiso 1 1 calc R . . . .
C17 C 0.7146(6) 0.3576(5) 0.1856(3) 0.0386(10) Uani 1 1 d . . . . .
H17 H 0.7238 0.4453 0.2268 0.046 Uiso 1 1 calc R . . . .
C18 C 0.7596(6) 0.2090(5) 0.2116(3) 0.0347(10) Uani 1 1 d . . . . .
C19 C 0.8611(6) 0.0043(5) 0.3029(3) 0.0360(10) Uani 1 1 d . . . . .
C20 C 0.8266(6) 0.1646(5) 0.3007(3) 0.0330(9) Uani 1 1 d . . . . .
C21 C 0.8607(6) 0.2592(5) 0.3791(3) 0.0398(11) Uani 1 1 d . . . . .
H21 H 0.8378 0.3667 0.3805 0.048 Uiso 1 1 calc R . . . .
C22 C 0.9293(6) 0.1938(5) 0.4557(3) 0.0412(11) Uani 1 1 d . . . . .
H22 H 0.9541 0.2598 0.5074 0.049 Uiso 1 1 calc R . . . .
C23 C 0.9626(6) 0.0318(5) 0.4583(3) 0.0345(10) Uani 1 1 d . . . . .
C24 C 0.9275(6) -0.0627(5) 0.3788(3) 0.0393(11) Uani 1 1 d . . . . .
H24 H 0.9488 -0.1705 0.3771 0.047 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
S1 O1 1.446(3) . ?
S1 O2 1.438(3) . ?
S1 C1 1.763(4) . ?
S1 C7 1.763(4) . ?
S2 O3 1.437(4) . ?
S2 O4 1.445(4) . ?
S2 C13 1.767(4) . ?
S2 C19 1.774(4) . ?
C1 C2 1.377(5) . ?
C1 C6 1.390(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.398(5) . ?
C3 C3 1.490(8) 2_676 ?
C3 C4 1.394(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.390(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.380(5) . ?
C6 C8 1.475(5) . ?
C7 C8 1.384(5) . ?
C7 C12 1.382(6) . ?
C8 C9 1.395(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.387(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.373(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.380(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.383(6) . ?
C13 C18 1.384(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.380(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.386(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.384(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.388(6) . ?
C18 C20 1.476(6) . ?
C19 C20 1.392(6) . ?
C19 C24 1.379(6) . ?
C20 C21 1.381(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.386(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.405(6) . ?
C23 C23 1.481(8) 2_756 ?
C23 C24 1.395(6) . ?
C24 H24 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
O1 S1 C1 110.09(19) . . ?
O1 S1 C7 111.0(2) . . ?
O2 S1 O1 116.4(2) . . ?
O2 S1 C1 112.7(2) . . ?
O2 S1 C7 111.2(2) . . ?
C7 S1 C1 93.00(18) . . ?
O3 S2 O4 117.0(2) . . ?
O3 S2 C13 111.6(2) . . ?
O3 S2 C19 112.7(2) . . ?
O4 S2 C13 110.3(2) . . ?
O4 S2 C19 109.9(2) . . ?
C13 S2 C19 92.6(2) . . ?
C2 C1 S1 125.5(3) . . ?
C2 C1 C6 123.7(3) . . ?
C6 C1 S1 110.7(3) . . ?
C1 C2 H2 120.6 . . ?
C1 C2 C3 118.7(3) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 C3 120.8(4) . 2_676 ?
C4 C3 C2 117.7(4) . . ?
C4 C3 C3 121.4(4) . 2_676 ?
C3 C4 H4 118.7 . . ?
C5 C4 C3 122.7(4) . . ?
C5 C4 H4 118.7 . . ?
C4 C5 H5 120.3 . . ?
C6 C5 C4 119.4(4) . . ?
C6 C5 H5 120.3 . . ?
C1 C6 C8 112.5(3) . . ?
C5 C6 C1 117.7(4) . . ?
C5 C6 C8 129.8(4) . . ?
C8 C7 S1 110.3(3) . . ?
C12 C7 S1 126.4(3) . . ?
C12 C7 C8 123.2(4) . . ?
C7 C8 C6 113.5(3) . . ?
C7 C8 C9 117.7(4) . . ?
C9 C8 C6 128.8(4) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.7(4) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.8(4) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.8(4) . . ?
C12 C11 H11 119.6 . . ?
C7 C12 H12 121.2 . . ?
C11 C12 C7 117.7(4) . . ?
C11 C12 H12 121.2 . . ?
C14 C13 S2 126.2(4) . . ?
C18 C13 S2 111.1(3) . . ?
C18 C13 C14 122.7(4) . . ?
C13 C14 H14 121.0 . . ?
C15 C14 C13 118.0(4) . . ?
C15 C14 H14 121.0 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.1(4) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 119.3 . . ?
C17 C16 C15 121.4(4) . . ?
C17 C16 H16 119.3 . . ?
C16 C17 H17 120.5 . . ?
C16 C17 C18 119.0(4) . . ?
C18 C17 H17 120.5 . . ?
C13 C18 C17 118.8(4) . . ?
C13 C18 C20 112.7(4) . . ?
C17 C18 C20 128.5(4) . . ?
C20 C19 S2 110.2(3) . . ?
C24 C19 S2 126.6(3) . . ?
C24 C19 C20 123.2(4) . . ?
C19 C20 C18 113.3(4) . . ?
C21 C20 C18 129.1(4) . . ?
C21 C20 C19 117.6(4) . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 119.9(4) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 118.7 . . ?
C21 C22 C23 122.6(4) . . ?
C23 C22 H22 118.7 . . ?
C22 C23 C23 120.4(4) . 2_756 ?
C24 C23 C22 117.0(4) . . ?
C24 C23 C23 122.5(5) . 2_756 ?
C19 C24 C23 119.7(4) . . ?
C19 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.802(3)
2 0.198(3)

####################################################################### 
# 
# 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_MSM_150K_publ
_database_code_depnum_ccdc_archive 'CCDC 1999756'
loop_
_audit_author_name
_audit_author_address
'Marc Little'
;University of Liverpool
United Kingdom
;
_audit_update_record             
;
2020-04-28 deposited with the CCDC.	2020-07-28 downloaded from the CCDC.
;
_audit_creation_date             2019-11-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C30 H28 O2 S)'
_chemical_formula_sum            'C60 H56 O4 S2'
_chemical_formula_weight         905.16
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'I a'
_space_group_name_Hall           'I -2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, z'
'x+1/2, y+1/2, z+1/2'
'x+1, -y+1/2, z+1/2'

_cell_length_a                   15.642(5)
_cell_length_b                   17.335(3)
_cell_length_c                   18.046(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.641(5)
_cell_angle_gamma                90
_cell_volume                     4837.7(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2477
_cell_measurement_temperature    150
_cell_measurement_theta_max      22.602
_cell_measurement_theta_min      2.350
_shelx_estimated_absorpt_T_max   0.997
_shelx_estimated_absorpt_T_min   0.985
_exptl_absorpt_coefficient_mu    0.159
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.5097
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1920
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.097
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.021
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.1402
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5280
_diffrn_reflns_point_group_measured_fraction_full 0.899
_diffrn_reflns_point_group_measured_fraction_max 0.899
_diffrn_reflns_theta_full        21.966
_diffrn_reflns_theta_max         21.966
_diffrn_reflns_theta_min         1.638
_diffrn_ambient_temperature      150
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.796
_reflns_Friedel_fraction_full    0.798
_reflns_Friedel_fraction_max     0.798
_reflns_number_gt                4007
_reflns_number_total             5280
_reflns_special_details          
;
 _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 v8.34A (Bruker, 2013)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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         0.753
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details 
;
 Flack x determined using 1245 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.22(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     608
_refine_ls_number_reflns         5280
_refine_ls_number_restraints     578
_refine_ls_R_factor_all          0.1178
_refine_ls_R_factor_gt           0.0883
_refine_ls_restrained_S_all      0.999
_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)+(0.0504P)²+27.8208P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1966
_refine_ls_wR_factor_ref         0.2131
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.663(7)
 0.337(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C6) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C9(H9), C11(H11), C17(H17), C19(H19), C20(H20),
 C24(H24), C26(H26), C33(H33), C34(H34), C36(H36), C39(H39), C41(H41), C48(H48),
  C49(H49), C51(H51), C54(H54), C56(H56)
5.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C28(H28A,H28B,
 H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C43(H43A,H43B,H43C), C44(H44A,
 H44B,H44C), C45(H45A,H45B,H45C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C),
 C60(H60A,H60B,H60C)
;
_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
S1 S 0.7150(3) 0.4924(2) 0.6890(2) 0.0264(9) Uani 1 1 d . U . . .
S2 S 0.4712(3) 0.4973(2) 0.1887(2) 0.0265(9) Uani 1 1 d . U . . .
O1 O 0.7689(6) 0.4389(6) 0.7348(6) 0.029(2) Uani 1 1 d . U . . .
O2 O 0.7559(6) 0.5552(6) 0.6550(6) 0.031(2) Uani 1 1 d . U . . .
O3 O 0.5264(6) 0.5387(5) 0.2470(6) 0.030(2) Uani 1 1 d . U . . .
O4 O 0.5141(6) 0.4511(5) 0.1379(6) 0.032(2) Uani 1 1 d . U . . .
C1 C 0.6334(9) 0.5259(7) 0.7377(8) 0.020(2) Uani 1 1 d . U . . .
C2 C 0.6450(10) 0.5727(8) 0.8015(8) 0.024(3) Uani 1 1 d . U . . .
H2 H 0.7006 0.5912 0.8224 0.029 Uiso 1 1 calc R . . . .
C3 C 0.5700(10) 0.5915(8) 0.8340(8) 0.025(3) Uani 1 1 d . U . . .
C4 C 0.4904(10) 0.5611(8) 0.8017(8) 0.024(3) Uani 1 1 d . U . . .
H4 H 0.4413 0.5730 0.8247 0.029 Uiso 1 1 calc R . . . .
C5 C 0.4782(9) 0.5151(7) 0.7387(8) 0.023(3) Uani 1 1 d . U . . .
H5 H 0.4227 0.4963 0.7180 0.028 Uiso 1 1 calc R . . . .
C6 C 0.5511(9) 0.4980(8) 0.7074(7) 0.018(2) Uani 1 1 d . U . . .
C7 C 0.5811(9) 0.6384(8) 0.9039(8) 0.024(3) Uani 1 1 d . U . . .
C8 C 0.5709(10) 0.7198(8) 0.8993(9) 0.029(3) Uani 1 1 d . U . . .
C9 C 0.5840(10) 0.7617(9) 0.9657(9) 0.034(3) Uani 1 1 d . U . . .
H9 H 0.5758 0.8160 0.9633 0.040 Uiso 1 1 calc R . . . .
C10 C 0.6077(9) 0.7291(9) 1.0333(9) 0.029(3) Uani 1 1 d . U . . .
C11 C 0.6174(10) 0.6479(9) 1.0380(9) 0.035(3) Uani 1 1 d . U . . .
H11 H 0.6348 0.6243 1.0854 0.043 Uiso 1 1 calc R . . . .
C12 C 0.6013(10) 0.6021(9) 0.9732(8) 0.029(3) Uani 1 1 d . U . . .
C13 C 0.5459(11) 0.7586(9) 0.8244(9) 0.036(4) Uani 1 1 d . U . . .
H13A H 0.5858 0.7426 0.7903 0.054 Uiso 1 1 calc GR . . . .
H13B H 0.5488 0.8147 0.8309 0.054 Uiso 1 1 calc GR . . . .
H13C H 0.4869 0.7436 0.8032 0.054 Uiso 1 1 calc GR . . . .
C14 C 0.6272(12) 0.7766(10) 1.1045(9) 0.045(4) Uani 1 1 d . U . . .
H14A H 0.6875 0.7940 1.1109 0.068 Uiso 1 1 calc GR . . . .
H14B H 0.6179 0.7450 1.1476 0.068 Uiso 1 1 calc GR . . . .
H14C H 0.5887 0.8216 1.1010 0.068 Uiso 1 1 calc GR . . . .
C15 C 0.6095(12) 0.5164(9) 0.9795(9) 0.042(4) Uani 1 1 d . U . . .
H15A H 0.5579 0.4921 0.9515 0.062 Uiso 1 1 calc GR . . . .
H15B H 0.6152 0.5013 1.0323 0.062 Uiso 1 1 calc GR . . . .
H15C H 0.6608 0.4996 0.9587 0.062 Uiso 1 1 calc GR . . . .
C16 C 0.6394(10) 0.4440(8) 0.6213(8) 0.025(3) Uani 1 1 d . U . . .
C17 C 0.6582(10) 0.4066(7) 0.5578(8) 0.021(3) Uani 1 1 d . U . . .
H17 H 0.7160 0.4040 0.5478 0.026 Uiso 1 1 calc R . . . .
C18 C 0.5915(10) 0.3731(8) 0.5090(8) 0.024(3) Uani 1 1 d . U . . .
C19 C 0.5075(10) 0.3795(8) 0.5265(8) 0.025(3) Uani 1 1 d . U . . .
H19 H 0.4615 0.3565 0.4935 0.031 Uiso 1 1 calc R . . . .
C20 C 0.4882(9) 0.4177(7) 0.5892(8) 0.020(3) Uani 1 1 d . U . . .
H20 H 0.4304 0.4206 0.5993 0.025 Uiso 1 1 calc R . . . .
C21 C 0.5561(10) 0.4517(7) 0.6372(8) 0.022(3) Uani 1 1 d . U . . .
C22 C 0.6066(9) 0.3373(8) 0.4375(9) 0.024(3) Uani 1 1 d . U . . .
C23 C 0.6359(10) 0.3849(8) 0.3819(8) 0.029(3) Uani 1 1 d . U . . .
C24 C 0.6449(10) 0.3532(8) 0.3126(9) 0.031(3) Uani 1 1 d . U . . .
H24 H 0.6619 0.3854 0.2748 0.037 Uiso 1 1 calc R . . . .
C25 C 0.6294(10) 0.2745(9) 0.2975(9) 0.034(3) Uani 1 1 d . U . . .
C26 C 0.5994(10) 0.2304(9) 0.3522(9) 0.033(3) Uani 1 1 d . U . . .
H26 H 0.5867 0.1775 0.3420 0.039 Uiso 1 1 calc R . . . .
C27 C 0.5870(10) 0.2600(8) 0.4217(9) 0.026(3) Uani 1 1 d . U . . .
C28 C 0.6555(11) 0.4691(8) 0.3974(9) 0.033(4) Uani 1 1 d . U . . .
H28A H 0.6055 0.4939 0.4142 0.049 Uiso 1 1 calc GR . . . .
H28B H 0.6677 0.4942 0.3514 0.049 Uiso 1 1 calc GR . . . .
H28C H 0.7060 0.4738 0.4365 0.049 Uiso 1 1 calc GR . . . .
C29 C 0.6408(13) 0.2410(9) 0.2234(9) 0.048(5) Uani 1 1 d . U . . .
H29A H 0.6595 0.2815 0.1915 0.072 Uiso 1 1 calc GR . . . .
H29B H 0.5857 0.2194 0.1992 0.072 Uiso 1 1 calc GR . . . .
H29C H 0.6845 0.2002 0.2308 0.072 Uiso 1 1 calc GR . . . .
C30 C 0.5543(10) 0.2079(8) 0.4771(9) 0.030(4) Uani 1 1 d . U . . .
H30A H 0.5736 0.2272 0.5280 0.045 Uiso 1 1 calc GR . . . .
H30B H 0.5770 0.1558 0.4723 0.045 Uiso 1 1 calc GR . . . .
H30C H 0.4910 0.2067 0.4675 0.045 Uiso 1 1 calc GR . . . .
C31 C 0.3898(10) 0.4439(8) 0.2246(8) 0.025(3) Uani 1 1 d . U . . .
C32 C 0.3068(9) 0.4764(8) 0.2016(8) 0.022(3) Uani 1 1 d . U . . .
C33 C 0.2356(10) 0.4428(8) 0.2239(8) 0.024(3) Uani 1 1 d . U . . .
H33 H 0.1794 0.4634 0.2090 0.029 Uiso 1 1 calc R . . . .
C34 C 0.2480(10) 0.3777(8) 0.2691(8) 0.025(3) Uani 1 1 d . U . . .
H34 H 0.1986 0.3539 0.2840 0.030 Uiso 1 1 calc R . . . .
C35 C 0.3284(10) 0.3453(8) 0.2937(8) 0.025(3) Uani 1 1 d . U . . .
C36 C 0.4013(10) 0.3797(8) 0.2709(8) 0.026(3) Uani 1 1 d . U . . .
H36 H 0.4574 0.3595 0.2869 0.031 Uiso 1 1 calc R . . . .
C37 C 0.3350(10) 0.2747(8) 0.3406(9) 0.027(3) Uani 1 1 d . U . . .
C38 C 0.3625(11) 0.2049(8) 0.3133(9) 0.034(4) Uani 1 1 d . U . . .
C39 C 0.3642(9) 0.1388(8) 0.3571(9) 0.029(3) Uani 1 1 d . U . . .
H39 H 0.3817 0.0915 0.3375 0.035 Uiso 1 1 calc R . . . .
C40 C 0.3419(10) 0.1393(7) 0.4273(9) 0.025(3) Uani 1 1 d . U . . .
C41 C 0.3127(10) 0.2085(8) 0.4539(9) 0.029(3) Uani 1 1 d . U . . .
H41 H 0.2943 0.2093 0.5017 0.035 Uiso 1 1 calc R . . . .
C42 C 0.3096(10) 0.2765(8) 0.4122(9) 0.026(3) Uani 1 1 d . U . . .
C43 C 0.3871(11) 0.1987(8) 0.2360(9) 0.035(4) Uani 1 1 d . U . . .
H43A H 0.3425 0.2233 0.1997 0.053 Uiso 1 1 calc GR . . . .
H43B H 0.3923 0.1442 0.2230 0.053 Uiso 1 1 calc GR . . . .
H43C H 0.4426 0.2247 0.2351 0.053 Uiso 1 1 calc GR . . . .
C44 C 0.3465(12) 0.0665(9) 0.4753(9) 0.042(4) Uani 1 1 d . U . . .
H44A H 0.3236 0.0227 0.4441 0.063 Uiso 1 1 calc GR . . . .
H44B H 0.3121 0.0737 0.5159 0.063 Uiso 1 1 calc GR . . . .
H44C H 0.4068 0.0563 0.4967 0.063 Uiso 1 1 calc GR . . . .
C45 C 0.2797(10) 0.3509(8) 0.4448(9) 0.030(4) Uani 1 1 d . U . . .
H45A H 0.3201 0.3925 0.4377 0.045 Uiso 1 1 calc GR . . . .
H45B H 0.2780 0.3439 0.4984 0.045 Uiso 1 1 calc GR . . . .
H45C H 0.2219 0.3642 0.4191 0.045 Uiso 1 1 calc GR . . . .
C46 C 0.3949(10) 0.5628(8) 0.1401(8) 0.026(3) Uani 1 1 d . U . . .
C47 C 0.3106(10) 0.5457(8) 0.1527(8) 0.023(3) Uani 1 1 d . U . . .
C48 C 0.2437(10) 0.5926(8) 0.1227(8) 0.027(3) Uani 1 1 d . U . . .
H48 H 0.1865 0.5827 0.1318 0.032 Uiso 1 1 calc R . . . .
C49 C 0.2614(10) 0.6562(8) 0.0779(8) 0.025(3) Uani 1 1 d . U . . .
H49 H 0.2151 0.6886 0.0567 0.030 Uiso 1 1 calc R . . . .
C50 C 0.3433(10) 0.6719(8) 0.0645(8) 0.026(3) Uani 1 1 d . U . . .
C51 C 0.4129(10) 0.6243(8) 0.0954(8) 0.024(3) Uani 1 1 d . U . . .
H51 H 0.4701 0.6340 0.0861 0.029 Uiso 1 1 calc R . . . .
C52 C 0.3593(9) 0.7409(8) 0.0202(8) 0.022(3) Uani 1 1 d . U . . .
C53 C 0.3845(10) 0.8112(8) 0.0560(8) 0.026(3) Uani 1 1 d . U . . .
C54 C 0.3953(11) 0.8777(9) 0.0122(9) 0.035(4) Uani 1 1 d . U . . .
H54 H 0.4108 0.9253 0.0366 0.042 Uiso 1 1 calc R . . . .
C55 C 0.3840(9) 0.8744(9) -0.0631(9) 0.030(3) Uani 1 1 d . U . . .
C56 C 0.3552(11) 0.8043(9) -0.0987(10) 0.036(3) Uani 1 1 d . U . . .
H56 H 0.3419 0.8026 -0.1518 0.043 Uiso 1 1 calc R . . . .
C57 C 0.3460(10) 0.7382(8) -0.0576(9) 0.025(3) Uani 1 1 d . U . . .
C58 C 0.3980(12) 0.8156(9) 0.1408(9) 0.040(4) Uani 1 1 d . U . . .
H58A H 0.3424 0.8094 0.1588 0.061 Uiso 1 1 calc GR . . . .
H58B H 0.4230 0.8658 0.1569 0.061 Uiso 1 1 calc GR . . . .
H58C H 0.4375 0.7745 0.1615 0.061 Uiso 1 1 calc GR . . . .
C59 C 0.3971(12) 0.9447(9) -0.1088(10) 0.045(4) Uani 1 1 d . U . . .
H59A H 0.3412 0.9619 -0.1356 0.067 Uiso 1 1 calc GR . . . .
H59B H 0.4358 0.9320 -0.1450 0.067 Uiso 1 1 calc GR . . . .
H59C H 0.4228 0.9860 -0.0756 0.067 Uiso 1 1 calc GR . . . .
C60 C 0.3191(11) 0.6632(9) -0.0982(9) 0.035(4) Uani 1 1 d . U . . .
H60A H 0.3622 0.6233 -0.0822 0.053 Uiso 1 1 calc GR . . . .
H60B H 0.3149 0.6712 -0.1524 0.053 Uiso 1 1 calc GR . . . .
H60C H 0.2627 0.6470 -0.0862 0.053 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
S1 O1 1.430(10) . ?
S1 O2 1.445(10) . ?
S1 C1 1.754(15) . ?
S1 C16 1.778(15) . ?
S2 O3 1.447(11) . ?
S2 O4 1.456(10) . ?
S2 C31 1.774(15) . ?
S2 C46 1.780(15) . ?
C1 C2 1.399(19) . ?
C1 C6 1.41(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.43(2) . ?
C3 C4 1.40(2) . ?
C3 C7 1.49(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.38(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.380(19) . ?
C6 C21 1.511(19) . ?
C7 C8 1.42(2) . ?
C7 C12 1.39(2) . ?
C8 C9 1.39(2) . ?
C8 C13 1.51(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.34(2) . ?
C10 C11 1.42(2) . ?
C10 C14 1.52(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.40(2) . ?
C12 C15 1.49(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.39(2) . ?
C16 C21 1.38(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.39(2) . ?
C18 C19 1.40(2) . ?
C18 C22 1.48(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.383(19) . ?
C20 H20 0.9500 . ?
C20 C21 1.397(19) . ?
C22 C23 1.43(2) . ?
C22 C27 1.394(19) . ?
C23 C24 1.39(2) . ?
C23 C28 1.51(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.40(2) . ?
C25 C26 1.38(2) . ?
C25 C29 1.49(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.40(2) . ?
C27 C30 1.49(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.42(2) . ?
C31 C36 1.387(19) . ?
C32 C33 1.37(2) . ?
C32 C47 1.498(19) . ?
C33 H33 0.9500 . ?
C33 C34 1.39(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.39(2) . ?
C35 C36 1.40(2) . ?
C35 C37 1.48(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.40(2) . ?
C37 C42 1.41(2) . ?
C38 C39 1.39(2) . ?
C38 C43 1.51(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.36(2) . ?
C40 C41 1.39(2) . ?
C40 C44 1.53(2) . ?
C41 H41 0.9500 . ?
C41 C42 1.40(2) . ?
C42 C45 1.52(2) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.40(2) . ?
C46 C51 1.39(2) . ?
C47 C48 1.37(2) . ?
C48 H48 0.9500 . ?
C48 C49 1.42(2) . ?
C49 H49 0.9500 . ?
C49 C50 1.37(2) . ?
C50 C51 1.41(2) . ?
C50 C52 1.48(2) . ?
C51 H51 0.9500 . ?
C52 C53 1.41(2) . ?
C52 C57 1.39(2) . ?
C53 C54 1.42(2) . ?
C53 C58 1.52(2) . ?
C54 H54 0.9500 . ?
C54 C55 1.34(2) . ?
C55 C56 1.42(2) . ?
C55 C59 1.50(2) . ?
C56 H56 0.9500 . ?
C56 C57 1.38(2) . ?
C57 C60 1.52(2) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?

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
O1 S1 O2 118.3(6) . . ?
O1 S1 C1 109.6(6) . . ?
O1 S1 C16 111.4(6) . . ?
O2 S1 C1 111.4(6) . . ?
O2 S1 C16 110.8(7) . . ?
C1 S1 C16 92.4(7) . . ?
O3 S2 O4 116.8(6) . . ?
O3 S2 C31 112.1(6) . . ?
O3 S2 C46 108.9(6) . . ?
O4 S2 C31 111.5(6) . . ?
O4 S2 C46 112.3(7) . . ?
C31 S2 C46 92.7(7) . . ?
C2 C1 S1 126.2(11) . . ?
C2 C1 C6 121.2(13) . . ?
C6 C1 S1 112.6(10) . . ?
C1 C2 H2 121.4 . . ?
C1 C2 C3 117.3(13) . . ?
C3 C2 H2 121.4 . . ?
C2 C3 C7 118.4(13) . . ?
C4 C3 C2 118.6(13) . . ?
C4 C3 C7 122.9(14) . . ?
C3 C4 H4 117.7 . . ?
C5 C4 C3 124.6(14) . . ?
C5 C4 H4 117.7 . . ?
C4 C5 H5 121.9 . . ?
C4 C5 C6 116.2(14) . . ?
C6 C5 H5 121.9 . . ?
C1 C6 C21 110.4(12) . . ?
C5 C6 C1 122.1(13) . . ?
C5 C6 C21 127.4(13) . . ?
C8 C7 C3 119.7(13) . . ?
C12 C7 C3 119.7(12) . . ?
C12 C7 C8 120.6(13) . . ?
C7 C8 C13 120.4(14) . . ?
C9 C8 C7 117.9(14) . . ?
C9 C8 C13 121.7(13) . . ?
C8 C9 H9 118.4 . . ?
C10 C9 C8 123.2(15) . . ?
C10 C9 H9 118.4 . . ?
C9 C10 C11 119.0(15) . . ?
C9 C10 C14 122.2(15) . . ?
C11 C10 C14 118.8(14) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.5(15) . . ?
C12 C11 H11 119.8 . . ?
C7 C12 C11 118.7(14) . . ?
C7 C12 C15 121.5(13) . . ?
C11 C12 C15 119.8(14) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 S1 126.0(12) . . ?
C21 C16 S1 111.2(11) . . ?
C21 C16 C17 122.8(14) . . ?
C16 C17 H17 120.4 . . ?
C16 C17 C18 119.2(14) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 C19 117.7(13) . . ?
C17 C18 C22 121.7(13) . . ?
C19 C18 C22 120.5(14) . . ?
C18 C19 H19 118.3 . . ?
C20 C19 C18 123.4(14) . . ?
C20 C19 H19 118.3 . . ?
C19 C20 H20 121.0 . . ?
C19 C20 C21 118.1(13) . . ?
C21 C20 H20 121.0 . . ?
C16 C21 C6 113.3(12) . . ?
C16 C21 C20 118.8(13) . . ?
C20 C21 C6 127.9(13) . . ?
C23 C22 C18 118.7(12) . . ?
C27 C22 C18 121.4(13) . . ?
C27 C22 C23 119.7(13) . . ?
C22 C23 C28 120.4(13) . . ?
C24 C23 C22 119.4(13) . . ?
C24 C23 C28 120.2(14) . . ?
C23 C24 H24 119.3 . . ?
C23 C24 C25 121.3(15) . . ?
C25 C24 H24 119.3 . . ?
C24 C25 C29 120.7(15) . . ?
C26 C25 C24 117.6(14) . . ?
C26 C25 C29 121.5(14) . . ?
C25 C26 H26 118.5 . . ?
C25 C26 C27 123.1(15) . . ?
C27 C26 H26 118.5 . . ?
C22 C27 C26 118.8(14) . . ?
C22 C27 C30 122.1(14) . . ?
C26 C27 C30 119.2(13) . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C29 H29A 109.5 . . ?
C25 C29 H29B 109.5 . . ?
C25 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 S2 111.2(10) . . ?
C36 C31 S2 127.1(12) . . ?
C36 C31 C32 121.6(13) . . ?
C31 C32 C47 112.0(12) . . ?
C33 C32 C31 119.6(13) . . ?
C33 C32 C47 128.4(13) . . ?
C32 C33 H33 121.0 . . ?
C32 C33 C34 118.1(14) . . ?
C34 C33 H33 121.0 . . ?
C33 C34 H34 118.1 . . ?
C35 C34 C33 123.9(14) . . ?
C35 C34 H34 118.1 . . ?
C34 C35 C36 118.1(13) . . ?
C34 C35 C37 119.9(14) . . ?
C36 C35 C37 121.9(14) . . ?
C31 C36 C35 118.7(14) . . ?
C31 C36 H36 120.6 . . ?
C35 C36 H36 120.6 . . ?
C38 C37 C35 120.8(14) . . ?
C38 C37 C42 119.1(14) . . ?
C42 C37 C35 120.0(13) . . ?
C37 C38 C43 121.5(14) . . ?
C39 C38 C37 119.6(15) . . ?
C39 C38 C43 118.8(13) . . ?
C38 C39 H39 118.8 . . ?
C40 C39 C38 122.5(14) . . ?
C40 C39 H39 118.8 . . ?
C39 C40 C41 117.9(14) . . ?
C39 C40 C44 121.6(13) . . ?
C41 C40 C44 120.4(14) . . ?
C40 C41 H41 119.1 . . ?
C40 C41 C42 121.9(15) . . ?
C42 C41 H41 119.1 . . ?
C37 C42 C45 121.3(13) . . ?
C41 C42 C37 118.9(14) . . ?
C41 C42 C45 119.8(14) . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C40 C44 H44A 109.5 . . ?
C40 C44 H44B 109.5 . . ?
C40 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 S2 111.3(11) . . ?
C51 C46 S2 126.5(12) . . ?
C51 C46 C47 122.2(14) . . ?
C46 C47 C32 112.7(13) . . ?
C48 C47 C32 127.8(13) . . ?
C48 C47 C46 119.4(13) . . ?
C47 C48 H48 120.5 . . ?
C47 C48 C49 118.9(14) . . ?
C49 C48 H48 120.5 . . ?
C48 C49 H49 119.2 . . ?
C50 C49 C48 121.6(14) . . ?
C50 C49 H49 119.2 . . ?
C49 C50 C51 120.1(13) . . ?
C49 C50 C52 119.7(13) . . ?
C51 C50 C52 120.2(13) . . ?
C46 C51 C50 117.8(14) . . ?
C46 C51 H51 121.1 . . ?
C50 C51 H51 121.1 . . ?
C53 C52 C50 120.7(13) . . ?
C57 C52 C50 120.4(13) . . ?
C57 C52 C53 118.8(13) . . ?
C52 C53 C54 119.7(14) . . ?
C52 C53 C58 119.5(13) . . ?
C54 C53 C58 120.7(13) . . ?
C53 C54 H54 119.4 . . ?
C55 C54 C53 121.3(15) . . ?
C55 C54 H54 119.4 . . ?
C54 C55 C56 118.6(14) . . ?
C54 C55 C59 120.8(15) . . ?
C56 C55 C59 120.5(15) . . ?
C55 C56 H56 119.3 . . ?
C57 C56 C55 121.3(15) . . ?
C57 C56 H56 119.3 . . ?
C52 C57 C60 120.4(13) . . ?
C56 C57 C52 120.1(14) . . ?
C56 C57 C60 119.5(14) . . ?
C53 C58 H58A 109.5 . . ?
C53 C58 H58B 109.5 . . ?
C53 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C55 C59 H59A 109.5 . . ?
C55 C59 H59B 109.5 . . ?
C55 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.663(7)
2 0.337(7)

####################################################################### 
# 
# 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_MeF3_298K_publ
_database_code_depnum_ccdc_archive 'CCDC 1999755'
loop_
_audit_author_name
_audit_author_address
'Marc Little'
;University of Liverpool
United Kingdom
;
_audit_update_record             
;
2020-04-28 deposited with the CCDC.	2020-07-28 downloaded from the CCDC.
;
_audit_creation_date             2020-03-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H38'
_chemical_formula_sum            'C45 H38'
_chemical_formula_weight         578.75
_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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.5956(5)
_cell_length_b                   22.8016(4)
_cell_length_c                   16.5804(4)
_cell_angle_alpha                90
_cell_angle_beta                 109.790(3)
_cell_angle_gamma                90
_cell_volume                     6970.8(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    39312
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.4000
_cell_measurement_theta_min      1.7560
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.975
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65450
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.103
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2464
_exptl_crystal_size_max          0.412
_exptl_crystal_size_mid          0.293
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            145548
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.383
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -100.00  25.00   1.00   40.00    --  -10.00 -68.00   0.00  125
  2  ω   -100.00  25.00   1.00   40.00    --  -10.00 -68.00 120.00  125
  3  ω   -100.00  25.00   1.00   40.00    --  -10.00 -68.00 240.00  125
  4  ω   -100.00  25.00   1.00   40.00    --  -10.00 -30.00  90.00  125
  5  ω   -100.00  25.00   1.00   40.00    --  -10.00 -30.00 210.00  125
  6  ω    -90.00  90.00   1.00   40.00    --    0.00   0.00   0.00  180
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0081109000
_diffrn_orient_matrix_UB_12      0.0011211000
_diffrn_orient_matrix_UB_13      -0.0385332000
_diffrn_orient_matrix_UB_21      -0.0373565000
_diffrn_orient_matrix_UB_22      -0.0032971000
_diffrn_orient_matrix_UB_23      -0.0240293000
_diffrn_orient_matrix_UB_31      -0.0042765000
_diffrn_orient_matrix_UB_32      0.0309314000
_diffrn_orient_matrix_UB_33      -0.0012287000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7267
_reflns_number_total             14055
_reflns_odcompleteness_completeness 99.95
_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 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.693
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.572
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1077
_refine_ls_number_reflns         14055
_refine_ls_number_restraints     1309
_refine_ls_R_factor_all          0.1680
_refine_ls_R_factor_gt           0.0955
_refine_ls_restrained_S_all      1.554
_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)+(0.0900P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2331
_refine_ls_wR_factor_ref         0.2548
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C46A-C59A = C59B-C46B = C59A-C52A = C53B-C59B = C74A-C63A = C65B-C74B = C74B-
 C72B = C68A-C74A = C80B-C89B = C82B-C89B = C89A-C78A = C89A-C82A = C13-C1 =
 C13-C7 = C29-C18 = C23-C29
 1.53 with sigma of 0.02
 C58A-C59A = C58B-C59B = C60A-C59A = C59B-C60B = C75B-C74B = C75A-C74A = C73B-
 C74B = C73A-C74A = C88A-C89A = C90A-C89A = C89B-C90B
 1.54 with sigma of 0.02
 C52B-C47B = C47A-C53A = C67A-C64A = C64B-C67B = C83B-C79B = C79A-C87A = C8-C2
 = C19-C22
 1.46 with sigma of 0.02
 C76B-C70B = C70A-C76A
 1.49 with sigma of 0.01
 C15-C13 = C14-C13 = C29-C30 = C29-C28
 1.54 with sigma of 0.02
 C89B-C88B
 1.54 with sigma of 0.02
3. Restrained planarity
 C76B, C77B, C78B, C79B, C80B, C81B, C82B, C83B, C84B, C85B, C86B, C87B, C89B
 with sigma of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(C76A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: C47A(0.5) C46A(0.5) C51A(0.5) H51A(0.5) C50A(0.5) H50A(0.5)
 C49A(0.5) H49A(0.5) C48A(0.5) H48A(0.5) C56A(0.5) C57A(0.5) H57A(0.5)
 C52A(0.5) C53A(0.5) C54A(0.5) H54A(0.5) C55A(0.5) H55A(0.5) C58A(0.5)
 H58A(0.5) H58B(0.5) H58C(0.5) C59A(0.5) C60A(0.5) H60A(0.5) H60B(0.5)
 H60C(0.5) C63A(0.5) C64A(0.5) C65A(0.5) H65A(0.5) C66A(0.5) H66A(0.5)
 C61A(0.5) C62A(0.5) H62A(0.5) C68A(0.5) C69A(0.5) H69A(0.5) C70A(0.5)
 C71A(0.5) H71A(0.5) C72A(0.5) H72A(0.5) C67A(0.5) C73A(0.5) H73A(0.5)
 H73B(0.5) H73C(0.5) C74A(0.5) C75A(0.5) H75A(0.5) H75B(0.5) H75C(0.5)
 C76A(0.5) C81A(0.5) H81A(0.5) C80A(0.5) H80A(0.5) C79A(0.5) C78A(0.5)
 C77A(0.5) H77A(0.5) C87A(0.5) C86A(0.5) H86A(0.5) C85A(0.5) H85A(0.5)
 C84A(0.5) H84A(0.5) C83A(0.5) H83A(0.5) C82A(0.5) C88A(0.5) H88A(0.5)
 H88B(0.5) H88C(0.5) C89A(0.5) C90A(0.5) H90A(0.5) H90B(0.5) H90C(0.5)
 C47B(0.5) C46B(0.5) C51B(0.5) H51B(0.5) C50B(0.5) H50B(0.5) C49B(0.5)
 H49B(0.5) C48B(0.5) H48B(0.5) C55B(0.5) C54B(0.5) H54B(0.5) C53B(0.5)
 C52B(0.5) C57B(0.5) H57B(0.5) C56B(0.5) H56B(0.5) C58B(0.5) H58D(0.5)
 H58E(0.5) H58F(0.5) C59B(0.5) C60B(0.5) H60D(0.5) H60E(0.5) H60F(0.5)
 C64B(0.5) C63B(0.5) H63B(0.5) C62B(0.5) H62B(0.5) C61B(0.5) C66B(0.5)
 H66B(0.5) C65B(0.5) C72B(0.5) C71B(0.5) H71B(0.5) C70B(0.5) C69B(0.5)
 H69B(0.5) C68B(0.5) H68B(0.5) C67B(0.5) C73B(0.5) H73D(0.5) H73E(0.5)
 H73F(0.5) C74B(0.5) C75B(0.5) H75D(0.5) H75E(0.5) H75F(0.5) C76B(0.5)
 C81B(0.5) H81B(0.5) C80B(0.5) C79B(0.5) C78B(0.5) H78B(0.5) C77B(0.5)
 H77B(0.5) C82B(0.5) C87B(0.5) H87B(0.5) C86B(0.5) H86B(0.5) C85B(0.5)
 H85B(0.5) C84B(0.5) H84B(0.5) C83B(0.5) C88B(0.5) H88D(0.5) H88E(0.5)
 H88F(0.5) C89B(0.5) C90B(0.5) H90D(0.5) H90E(0.5) H90F(0.5)
7.a Me refined with riding coordinates:
 C90B(H90D,H90E,H90F)
7.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C12(H12), C17(H17),
 C20(H20), C21(H21), C24(H24), C26(H26), C27(H27), C32(H32), C35(H35), C36(H36),
  C39(H39), C40(H40), C41(H41), C42(H42), C51A(H51A), C50A(H50A), C49A(H49A),
 C48A(H48A), C57A(H57A), C54A(H54A), C55A(H55A), C65A(H65A), C66A(H66A),
 C62A(H62A), C69A(H69A), C71A(H71A), C72A(H72A), C81A(H81A), C80A(H80A),
 C77A(H77A), C86A(H86A), C85A(H85A), C84A(H84A), C83A(H83A), C51B(H51B),
 C50B(H50B), C49B(H49B), C48B(H48B), C54B(H54B), C57B(H57B), C56B(H56B),
 C63B(H63B), C62B(H62B), C66B(H66B), C71B(H71B), C69B(H69B), C68B(H68B),
 C81B(H81B), C78B(H78B), C77B(H77B), C87B(H87B), C86B(H86B), C85B(H85B),
 C84B(H84B)
7.c Fitted hexagon refined as free rotating group:
 C37(C38,C39,C40,C41,C42), C47A(C46A,C51A,C50A,C49A,C48A), C56A(C57A,C52A,C53A,
 C54A,C55A), C63A(C64A,C65A,C66A,C61A,C62A), C68A(C69A,C70A,C71A,C72A,C67A),
 C76A(C81A,C80A,C79A,C78A,C77A), C87A(C86A,C85A,C84A,C83A,C82A), C47B(C46B,C51B,
 C50B,C49B,C48B), C55B(C54B,C53B,C52B,C57B,C56B), C64B(C63B,C62B,C61B,C66B,
 C65B), C72B(C71B,C70B,C69B,C68B,C67B), C76B(C81B,C80B,C79B,C78B,C77B),
 C82B(C87B,C86B,C85B,C84B,C83B)
7.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C28(H28A,H28B,H28C), C30(H30A,H30B,
 H30C), C43(H43A,H43B,H43C), C45(H45A,H45B,H45C), C58A(H58A,H58B,H58C),
 C60A(H60A,H60B,H60C), C73A(H73A,H73B,H73C), C75A(H75A,H75B,H75C), C88A(H88A,
 H88B,H88C), C90A(H90A,H90B,H90C), C58B(H58D,H58E,H58F), C60B(H60D,H60E,H60F),
 C73B(H73D,H73E,H73F), C75B(H75D,H75E,H75F), C88B(H88D,H88E,H88F)
;
_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
C1 C 0.26661(16) 0.44163(13) 0.48435(19) 0.0967(8) Uani 1 1 d D . . A 1
C2 C 0.25220(16) 0.38488(12) 0.45044(19) 0.0916(8) Uani 1 1 d D . . A 1
C3 C 0.20439(18) 0.34890(15) 0.4746(2) 0.1099(9) Uani 1 1 d . . . A 1
H3 H 0.194933 0.310832 0.453688 0.132 Uiso 1 1 calc R U . A 1
C4 C 0.1717(2) 0.37069(18) 0.5297(3) 0.1240(11) Uani 1 1 d . . . A 1
H4 H 0.138893 0.347439 0.544686 0.149 Uiso 1 1 calc R U . A 1
C5 C 0.1867(2) 0.42606(19) 0.5629(2) 0.1261(11) Uani 1 1 d . . . A 1
H5 H 0.165173 0.439644 0.601502 0.151 Uiso 1 1 calc R U . A 1
C6 C 0.23375(19) 0.46189(16) 0.5393(2) 0.1168(10) Uani 1 1 d . . . A 1
H6 H 0.242933 0.499807 0.560930 0.140 Uiso 1 1 calc R U . A 1
C7 C 0.33524(16) 0.42436(10) 0.39497(18) 0.0893(8) Uani 1 1 d D . . A 1
C8 C 0.29393(15) 0.37410(11) 0.39547(16) 0.0841(7) Uani 1 1 d D . . A 1
C9 C 0.30113(16) 0.32539(11) 0.34792(18) 0.0909(8) Uani 1 1 d . . . A 1
H9 H 0.274527 0.291571 0.347643 0.109 Uiso 1 1 calc R U . A 1
C10 C 0.34698(16) 0.32728(10) 0.30196(18) 0.0880(8) Uani 1 1 d . . . A 1
H10 H 0.349685 0.294771 0.269307 0.106 Uiso 1 1 calc R U . A 1
C11 C 0.39026(14) 0.37615(9) 0.30181(16) 0.0816(7) Uani 1 1 d . . . A 1
C12 C 0.38296(16) 0.42494(10) 0.34924(17) 0.0891(8) Uani 1 1 d . . . A 1
H12 H 0.410489 0.458326 0.350201 0.107 Uiso 1 1 calc R U . A 1
C13 C 0.31958(17) 0.47270(12) 0.44913(19) 0.1010(9) Uani 1 1 d D . . A 1
C14 C 0.2824(2) 0.52573(12) 0.3937(2) 0.1326(12) Uani 1 1 d D . . A 1
H14A H 0.238698 0.513022 0.350028 0.199 Uiso 1 1 calc R U . A 1
H14B H 0.314576 0.542571 0.367413 0.199 Uiso 1 1 calc R U . A 1
H14C H 0.270775 0.554558 0.429229 0.199 Uiso 1 1 calc R U . A 1
C15 C 0.38928(19) 0.49262(16) 0.5207(2) 0.1285(12) Uani 1 1 d D . . A 1
H15A H 0.423075 0.507861 0.495459 0.193 Uiso 1 1 calc R U . A 1
H15B H 0.410595 0.459780 0.556609 0.193 Uiso 1 1 calc R U . A 1
H15C H 0.377525 0.522605 0.554452 0.193 Uiso 1 1 calc R U . A 1
C16 C 0.44188(14) 0.37580(9) 0.25430(16) 0.0784(7) Uani 1 1 d . . . A 1
C17 C 0.47317(15) 0.42771(9) 0.23656(17) 0.0817(7) Uani 1 1 d . . . A 1
H17 H 0.460888 0.463466 0.254911 0.098 Uiso 1 1 calc R U . A 1
C18 C 0.52133(14) 0.42664(9) 0.19284(16) 0.0768(7) Uani 1 1 d D . . A 1
C19 C 0.54002(14) 0.37342(9) 0.16319(16) 0.0783(7) Uani 1 1 d D . . A 1
C20 C 0.51068(16) 0.32184(10) 0.18017(19) 0.0896(8) Uani 1 1 d . . . A 1
H20 H 0.522653 0.286255 0.160985 0.107 Uiso 1 1 calc R U . A 1
C21 C 0.46389(16) 0.32335(10) 0.22536(18) 0.0879(8) Uani 1 1 d . . . A 1
H21 H 0.445696 0.288059 0.237612 0.105 Uiso 1 1 calc R U . A 1
C22 C 0.58933(14) 0.38542(10) 0.11559(17) 0.0826(7) Uani 1 1 d D . . A 1
C23 C 0.60319(14) 0.44596(10) 0.11928(16) 0.0800(7) Uani 1 1 d D . . A 1
C24 C 0.64776(15) 0.46915(11) 0.07908(17) 0.0870(7) Uani 1 1 d . . . A 1
H24 H 0.657138 0.509221 0.082493 0.104 Uiso 1 1 calc R U . A 1
C25 C 0.67899(15) 0.43352(11) 0.03339(18) 0.0881(7) Uani 1 1 d . . . A 1
C26 C 0.66491(17) 0.37317(12) 0.0313(2) 0.1011(9) Uani 1 1 d . . . A 1
H26 H 0.685970 0.348664 0.001458 0.121 Uiso 1 1 calc R U . A 1
C27 C 0.62092(16) 0.34906(11) 0.07189(19) 0.0931(8) Uani 1 1 d . . . A 1
H27 H 0.612630 0.308838 0.069890 0.112 Uiso 1 1 calc R U . A 1
C28 C 0.50766(15) 0.52182(10) 0.11330(19) 0.0933(8) Uani 1 1 d D . . A 1
H28A H 0.533823 0.551613 0.095008 0.140 Uiso 1 1 calc R U . A 1
H28B H 0.480450 0.539526 0.145348 0.140 Uiso 1 1 calc R U . A 1
H28C H 0.475102 0.502190 0.064038 0.140 Uiso 1 1 calc R U . A 1
C29 C 0.56122(14) 0.47740(9) 0.16988(16) 0.0801(7) Uani 1 1 d D . . A 1
C30 C 0.61281(16) 0.50660(11) 0.24943(18) 0.0991(8) Uani 1 1 d D . . A 1
H30A H 0.645925 0.477926 0.283686 0.149 Uiso 1 1 calc R U . A 1
H30B H 0.585624 0.523541 0.282091 0.149 Uiso 1 1 calc R U . A 1
H30C H 0.639521 0.536814 0.232847 0.149 Uiso 1 1 calc R U . A 1
C31 C 0.72458(17) 0.45852(13) -0.01593(18) 0.0943(8) Uani 1 1 d . . . A 1
C32 C 0.78181(17) 0.42816(14) -0.0238(2) 0.1070(9) Uani 1 1 d . . . A 1
H32 H 0.794526 0.392020 0.003076 0.128 Uiso 1 1 calc R U . A 1
C33 C 0.82093(17) 0.45100(14) -0.0718(2) 0.1033(9) Uani 1 1 d . . . A 1
C34 C 0.80174(16) 0.50449(13) -0.11341(19) 0.0977(8) Uani 1 1 d . . . A 1
C35 C 0.74308(18) 0.53471(13) -0.1073(2) 0.1047(9) Uani 1 1 d . . . A 1
H35 H 0.729246 0.570224 -0.135752 0.126 Uiso 1 1 calc R U . A 1
C36 C 0.70494(17) 0.51161(13) -0.0584(2) 0.1024(9) Uani 1 1 d . . . A 1
H36 H 0.665335 0.532013 -0.053747 0.123 Uiso 1 1 calc R U . A 1
C37 C 0.85050(13) 0.51751(12) -0.15998(16) 0.1117(9) Uani 1 1 d G . . A 1
C38 C 0.89980(17) 0.47162(12) -0.14668(19) 0.1442(14) Uani 1 1 d G . . A 1
C39 C 0.95273(18) 0.47273(16) -0.1852(3) 0.210(3) Uani 1 1 d G . . A 1
H39 H 0.985709 0.442026 -0.176273 0.252 Uiso 1 1 calc R U . A 1
C40 C 0.95636(18) 0.51971(19) -0.2370(2) 0.210(3) Uani 1 1 d G . . A 1
H40 H 0.991775 0.520452 -0.262733 0.252 Uiso 1 1 calc R U . A 1
C41 C 0.9071(2) 0.56560(15) -0.2503(2) 0.1696(16) Uani 1 1 d G . . A 1
H41 H 0.909499 0.597037 -0.284939 0.204 Uiso 1 1 calc R U . A 1
C42 C 0.85414(16) 0.56450(11) -0.21178(18) 0.1310(11) Uani 1 1 d G . . A 1
H42 H 0.821156 0.595196 -0.220685 0.157 Uiso 1 1 calc R U . A 1
C43 C 0.8620(3) 0.3653(2) -0.1420(4) 0.206(2) Uani 1 1 d . . . A 1
H43A H 0.845527 0.337954 -0.108531 0.309 Uiso 1 1 calc R U . A 1
H43B H 0.902403 0.348774 -0.154459 0.309 Uiso 1 1 calc R U . A 1
H43C H 0.823351 0.373305 -0.194658 0.309 Uiso 1 1 calc R U . A 1
C44 C 0.8862(2) 0.4242(2) -0.0899(3) 0.1542(15) Uani 1 1 d . . . A 1
C45 C 0.9489(2) 0.4175(3) -0.0053(4) 0.224(3) Uani 1 1 d . . . A 1
H45A H 0.939290 0.385053 0.026243 0.336 Uiso 1 1 calc R U . A 1
H45B H 0.953662 0.452746 0.027744 0.336 Uiso 1 1 calc R U . A 1
H45C H 0.993026 0.410368 -0.016728 0.336 Uiso 1 1 calc R U . A 1
C47A C 0.2596(5) 0.3233(7) 0.9779(7) 0.082(3) Uani 0.5 1 d DG . P B 1
C46A C 0.1927(5) 0.3438(6) 0.9245(6) 0.090(3) Uani 0.5 1 d DG . P B 1
C51A C 0.1340(4) 0.3454(5) 0.9536(5) 0.114(3) Uani 0.5 1 d G . P B 1
H51A H 0.089322 0.359110 0.917925 0.136 Uiso 0.5 1 calc R U P B 1
C50A C 0.1422(5) 0.3266(5) 1.0361(6) 0.111(2) Uani 0.5 1 d G . P B 1
H50A H 0.102953 0.327655 1.055582 0.133 Uiso 0.5 1 calc R U P B 1
C49A C 0.2091(6) 0.3061(7) 1.0895(6) 0.102(3) Uani 0.5 1 d G . P B 1
H49A H 0.214521 0.293466 1.144663 0.122 Uiso 0.5 1 calc R U P B 1
C48A C 0.2677(5) 0.3044(8) 1.0604(7) 0.090(3) Uani 0.5 1 d G . P B 1
H48A H 0.312459 0.290732 1.096088 0.108 Uiso 0.5 1 calc R U P B 1
C56A C 0.3804(5) 0.3336(6) 0.8107(6) 0.067(2) Uani 0.5 1 d G . P B 1
C57A C 0.3071(5) 0.3473(7) 0.7872(6) 0.081(3) Uani 0.5 1 d G . P B 1
H57A H 0.281456 0.358647 0.731213 0.097 Uiso 0.5 1 calc R U P B 1
C52A C 0.2721(5) 0.3439(7) 0.8473(8) 0.078(2) Uani 0.5 1 d DG . P B 1
C53A C 0.3104(6) 0.3270(8) 0.9309(7) 0.078(2) Uani 0.5 1 d DG . P B 1
C54A C 0.3837(5) 0.3133(7) 0.9545(6) 0.084(3) Uani 0.5 1 d G . P B 1
H54A H 0.409284 0.301940 1.010456 0.100 Uiso 0.5 1 calc R U P B 1
C55A C 0.4187(4) 0.3166(6) 0.8944(6) 0.090(3) Uani 0.5 1 d G . P B 1
H55A H 0.467695 0.307517 0.910134 0.108 Uiso 0.5 1 calc R U P B 1
C58A C 0.1770(10) 0.4289(6) 0.8223(12) 0.109(3) Uani 0.5 1 d D . P B 1
H58A H 0.183713 0.440638 0.769895 0.163 Uiso 0.5 1 calc R U P B 1
H58B H 0.208696 0.451227 0.869086 0.163 Uiso 0.5 1 calc R U P B 1
H58C H 0.127542 0.435773 0.818080 0.163 Uiso 0.5 1 calc R U P B 1
C59A C 0.1949(7) 0.3617(6) 0.8383(8) 0.089(3) Uani 0.5 1 d D . P B 1
C60A C 0.1374(10) 0.3241(6) 0.7753(10) 0.124(5) Uani 0.5 1 d D . P B 1
H60A H 0.090192 0.338119 0.771209 0.185 Uiso 0.5 1 calc R U P B 1
H60B H 0.142780 0.284127 0.794805 0.185 Uiso 0.5 1 calc R U P B 1
H60C H 0.142927 0.326124 0.720003 0.185 Uiso 0.5 1 calc R U P B 1
C63A C 0.5322(3) 0.3379(6) 0.7159(6) 0.068(2) Uani 0.5 1 d DG . P B 1
C64A C 0.4935(4) 0.3338(5) 0.6287(6) 0.066(2) Uani 0.5 1 d DG . P B 1
C65A C 0.4182(4) 0.3307(4) 0.6001(5) 0.074(2) Uani 0.5 1 d G . P B 1
H65A H 0.392281 0.327951 0.541802 0.089 Uiso 0.5 1 calc R U P B 1
C66A C 0.3816(3) 0.3318(4) 0.6588(5) 0.067(2) Uani 0.5 1 d G . P B 1
H66A H 0.331256 0.329752 0.639724 0.081 Uiso 0.5 1 calc R U P B 1
C61A C 0.4203(4) 0.3359(5) 0.7460(5) 0.075(2) Uani 0.5 1 d G . P B 1
C62A C 0.4956(4) 0.3390(7) 0.7745(5) 0.071(2) Uani 0.5 1 d G . P B 1
H62A H 0.521516 0.341791 0.832886 0.085 Uiso 0.5 1 calc R U P B 1
C68A C 0.6156(3) 0.3302(4) 0.6431(3) 0.0684(18) Uani 0.5 1 d DG . P B 1
C69A C 0.6756(2) 0.3233(3) 0.6173(4) 0.0740(19) Uani 0.5 1 d G . P B 1
H69A H 0.722060 0.323585 0.657720 0.089 Uiso 0.5 1 calc R U P B 1
C70A C 0.6662(2) 0.3161(3) 0.5309(4) 0.0771(17) Uani 0.5 1 d DG . P B 1
C71A C 0.5968(3) 0.3157(3) 0.4704(3) 0.086(2) Uani 0.5 1 d G . P B 1
H71A H 0.590486 0.310896 0.412658 0.104 Uiso 0.5 1 calc R U P B 1
C72A C 0.5368(2) 0.3226(3) 0.4963(4) 0.081(2) Uani 0.5 1 d G . P B 1
H72A H 0.490348 0.322296 0.455846 0.097 Uiso 0.5 1 calc R U P B 1
C67A C 0.5462(2) 0.3298(3) 0.5827(4) 0.0664(17) Uani 0.5 1 d DG . P B 1
C73A C 0.6417(8) 0.4011(7) 0.7635(11) 0.077(3) Uani 0.5 1 d D . P B 1
H73A H 0.613113 0.429696 0.723965 0.115 Uiso 0.5 1 calc R U P B 1
H73B H 0.691308 0.403865 0.766041 0.115 Uiso 0.5 1 calc R U P B 1
H73C H 0.638987 0.408201 0.819394 0.115 Uiso 0.5 1 calc R U P B 1
C74A C 0.6126(6) 0.3393(8) 0.7333(8) 0.070(3) Uani 0.5 1 d D . P B 1
C75A C 0.6543(11) 0.2929(8) 0.8007(12) 0.134(7) Uani 0.5 1 d D . P B 1
H75A H 0.663140 0.308116 0.857329 0.201 Uiso 0.5 1 calc R U P B 1
H75B H 0.699735 0.284127 0.793263 0.201 Uiso 0.5 1 calc R U P B 1
H75C H 0.625841 0.257745 0.793203 0.201 Uiso 0.5 1 calc R U P B 1
C76A C 0.72984(17) 0.30820(17) 0.4991(2) 0.0348(10) Uani 0.5 1 d DG U P B 1
C81A C 0.7886(2) 0.2765(2) 0.5519(2) 0.1104(19) Uani 0.5 1 d G . P B 1
H81A H 0.786576 0.259703 0.602128 0.132 Uiso 0.5 1 calc R U P B 1
C80A C 0.85041(18) 0.2698(2) 0.5295(3) 0.115(2) Uani 0.5 1 d G . P B 1
H80A H 0.889725 0.248589 0.564744 0.138 Uiso 0.5 1 calc R U P B 1
C79A C 0.85344(18) 0.2949(2) 0.4543(3) 0.0956(15) Uani 0.5 1 d DG . P B 1
C78A C 0.7947(2) 0.3266(2) 0.4016(2) 0.091(3) Uani 0.5 1 d DG . P B 1
C77A C 0.73287(18) 0.33327(17) 0.4240(2) 0.1039(17) Uani 0.5 1 d G . P B 1
H77A H 0.693556 0.354500 0.388722 0.125 Uiso 0.5 1 calc R U P B 1
C87A C 0.9109(3) 0.2967(2) 0.4166(3) 0.0982(18) Uani 0.5 1 d DG . P B 1
C86A C 0.9803(3) 0.2730(2) 0.4435(3) 0.121(2) Uani 0.5 1 d G . P B 1
H86A H 0.998527 0.254530 0.496563 0.145 Uiso 0.5 1 calc R U P B 1
C85A C 1.0225(2) 0.2767(2) 0.3911(4) 0.144(3) Uani 0.5 1 d G . P B 1
H85A H 1.068972 0.260807 0.409135 0.172 Uiso 0.5 1 calc R U P B 1
C84A C 0.9953(3) 0.3043(2) 0.3119(4) 0.146(3) Uani 0.5 1 d G . P B 1
H84A H 1.023575 0.306783 0.276811 0.176 Uiso 0.5 1 calc R U P B 1
C83A C 0.9259(3) 0.3281(2) 0.2850(3) 0.122(3) Uani 0.5 1 d G . P B 1
H83A H 0.907732 0.346485 0.231914 0.146 Uiso 0.5 1 calc R U P B 1
C82A C 0.8837(2) 0.3243(2) 0.3373(4) 0.1005(19) Uani 0.5 1 d DG . P B 1
C88A C 0.8013(5) 0.4117(4) 0.3085(6) 0.172(3) Uani 0.5 1 d D . P B 1
H88A H 0.759683 0.425999 0.320595 0.258 Uiso 0.5 1 calc R U P B 1
H88B H 0.796427 0.420837 0.250329 0.258 Uiso 0.5 1 calc R U P B 1
H88C H 0.844279 0.429889 0.346632 0.258 Uiso 0.5 1 calc R U P B 1
C89A C 0.8067(4) 0.3459(3) 0.3211(5) 0.1059(17) Uani 0.5 1 d D . P B 1
C90A C 0.7574(4) 0.3196(5) 0.2411(5) 0.179(4) Uani 0.5 1 d D . P B 1
H90A H 0.752886 0.278289 0.249342 0.269 Uiso 0.5 1 calc R U P B 1
H90B H 0.776681 0.325692 0.195698 0.269 Uiso 0.5 1 calc R U P B 1
H90C H 0.710496 0.337718 0.226214 0.269 Uiso 0.5 1 calc R U P B 1
C47B C 0.2420(5) 0.3235(8) 0.9914(8) 0.085(2) Uani 0.5 1 d DG . P C 2
C46B C 0.1742(6) 0.3407(8) 0.9363(7) 0.107(3) Uani 0.5 1 d DG . P C 2
C51B C 0.1150(5) 0.3411(8) 0.9646(8) 0.168(6) Uani 0.5 1 d G . P C 2
H51B H 0.069688 0.352628 0.927677 0.202 Uiso 0.5 1 calc R U P C 2
C50B C 0.1236(6) 0.3242(8) 1.0480(9) 0.191(7) Uani 0.5 1 d G . P C 2
H50B H 0.084040 0.324376 1.066890 0.229 Uiso 0.5 1 calc R U P C 2
C49B C 0.1914(7) 0.3069(9) 1.1031(7) 0.126(4) Uani 0.5 1 d G . P C 2
H49B H 0.197149 0.295564 1.158920 0.152 Uiso 0.5 1 calc R U P C 2
C48B C 0.2506(6) 0.3066(9) 1.0748(7) 0.099(4) Uani 0.5 1 d G . P C 2
H48B H 0.295906 0.295006 1.111737 0.118 Uiso 0.5 1 calc R U P C 2
C55B C 0.3686(5) 0.3354(6) 0.8309(6) 0.077(2) Uani 0.5 1 d G . P C 2
C54B C 0.2960(5) 0.3517(7) 0.8062(6) 0.076(3) Uani 0.5 1 d G . P C 2
H54B H 0.272129 0.364910 0.750712 0.091 Uiso 0.5 1 calc R U P C 2
C53B C 0.2593(5) 0.3484(7) 0.8645(7) 0.081(3) Uani 0.5 1 d DG . P C 2
C52B C 0.2950(5) 0.3287(7) 0.9475(7) 0.075(2) Uani 0.5 1 d DG . P C 2
C57B C 0.3675(5) 0.3123(6) 0.9722(6) 0.078(2) Uani 0.5 1 d G . P C 2
H57B H 0.391414 0.299158 1.027664 0.093 Uiso 0.5 1 calc R U P C 2
C56B C 0.4043(4) 0.3157(5) 0.9138(6) 0.069(2) Uani 0.5 1 d G . P C 2
H56B H 0.452816 0.304760 0.930344 0.083 Uiso 0.5 1 calc R U P C 2
C58B C 0.1602(13) 0.4212(9) 0.823(2) 0.198(10) Uani 0.5 1 d D . P C 2
H58D H 0.111495 0.429542 0.820843 0.297 Uiso 0.5 1 calc R U P C 2
H58E H 0.165197 0.429614 0.769029 0.297 Uiso 0.5 1 calc R U P C 2
H58F H 0.193468 0.445009 0.866962 0.297 Uiso 0.5 1 calc R U P C 2
C59B C 0.1775(7) 0.3542(8) 0.8459(10) 0.112(4) Uani 0.5 1 d D . P C 2
C60B C 0.1366(9) 0.3166(10) 0.7663(14) 0.184(8) Uani 0.5 1 d D . P C 2
H60D H 0.086283 0.314212 0.760595 0.276 Uiso 0.5 1 calc R U P C 2
H60E H 0.157082 0.277909 0.773164 0.276 Uiso 0.5 1 calc R U P C 2
H60F H 0.141194 0.334426 0.715949 0.276 Uiso 0.5 1 calc R U P C 2
C64B C 0.4708(4) 0.3273(5) 0.6392(5) 0.0660(18) Uani 0.5 1 d DG . P C 2
C63B C 0.3960(4) 0.3213(4) 0.6166(4) 0.075(2) Uani 0.5 1 d G . P C 2
H63B H 0.367729 0.315494 0.559526 0.091 Uiso 0.5 1 calc R U P C 2
C62B C 0.3636(3) 0.3239(4) 0.6792(5) 0.079(2) Uani 0.5 1 d G . P C 2
H62B H 0.313609 0.319912 0.664042 0.094 Uiso 0.5 1 calc R U P C 2
C61B C 0.4059(4) 0.3326(5) 0.7645(5) 0.0635(18) Uani 0.5 1 d G . P C 2
C66B C 0.4807(4) 0.3387(6) 0.7871(5) 0.072(2) Uani 0.5 1 d G . P C 2
H66B H 0.508957 0.344468 0.844208 0.087 Uiso 0.5 1 calc R U P C 2
C65B C 0.5131(3) 0.3360(6) 0.7245(6) 0.066(2) Uani 0.5 1 d DG . P C 2
C72B C 0.5896(3) 0.3330(3) 0.6425(3) 0.0708(19) Uani 0.5 1 d DG . P C 2
C71B C 0.6456(2) 0.3336(3) 0.6087(4) 0.0696(18) Uani 0.5 1 d G . P C 2
H71B H 0.693162 0.339389 0.644631 0.083 Uiso 0.5 1 calc R U P C 2
C70B C 0.6304(2) 0.3255(3) 0.5213(4) 0.0712(16) Uani 0.5 1 d DG . P C 2
C69B C 0.5593(3) 0.3169(3) 0.4677(3) 0.079(2) Uani 0.5 1 d G . P C 2
H69B H 0.549190 0.311503 0.409168 0.095 Uiso 0.5 1 calc R U P C 2
C68B C 0.5034(2) 0.3163(3) 0.5015(3) 0.0787(18) Uani 0.5 1 d G . P C 2
H68B H 0.455806 0.310538 0.465569 0.094 Uiso 0.5 1 calc R U P C 2
C67B C 0.5185(2) 0.3244(3) 0.5889(4) 0.0613(17) Uani 0.5 1 d DG . P C 2
C73B C 0.6186(8) 0.4057(7) 0.7697(13) 0.089(4) Uani 0.5 1 d D . P C 2
H73D H 0.616522 0.409075 0.826575 0.133 Uiso 0.5 1 calc R U P C 2
H73E H 0.587344 0.434492 0.733260 0.133 Uiso 0.5 1 calc R U P C 2
H73F H 0.667476 0.411936 0.771377 0.133 Uiso 0.5 1 calc R U P C 2
C74B C 0.5932(7) 0.3432(7) 0.7340(8) 0.071(3) Uani 0.5 1 d D . P C 2
C75B C 0.6442(7) 0.2967(5) 0.7948(8) 0.072(3) Uani 0.5 1 d D . P C 2
H75D H 0.693564 0.304385 0.799201 0.107 Uiso 0.5 1 calc R U P C 2
H75E H 0.630668 0.258152 0.771776 0.107 Uiso 0.5 1 calc R U P C 2
H75F H 0.639772 0.299235 0.850554 0.107 Uiso 0.5 1 calc R U P C 2
C76B C 0.68681(19) 0.33047(13) 0.4786(2) 0.0850(14) Uani 0.5 1 d DG . P C 2
C81B C 0.7577(2) 0.31326(14) 0.5229(2) 0.0787(17) Uani 0.5 1 d G . P C 2
H81B H 0.770331 0.299918 0.579031 0.094 Uiso 0.5 1 calc R U P C 2
C80B C 0.80976(17) 0.31600(13) 0.4832(3) 0.117(2) Uani 0.5 1 d DG . P C 2
C79B C 0.7909(2) 0.33594(14) 0.3992(3) 0.122(4) Uani 0.5 1 d DG . P C 2
C78B C 0.7200(2) 0.35315(17) 0.3550(2) 0.1099(18) Uani 0.5 1 d G . P C 2
H78B H 0.707388 0.366493 0.298828 0.132 Uiso 0.5 1 calc R U P C 2
C77B C 0.66796(18) 0.35041(15) 0.3947(2) 0.0954(15) Uani 0.5 1 d G . P C 2
H77B H 0.620521 0.361923 0.365100 0.114 Uiso 0.5 1 calc R U P C 2
C82B C 0.9107(5) 0.3129(2) 0.4455(4) 0.266(9) Uani 0.5 1 d DG . P C 2
C87B C 0.9790(4) 0.3070(3) 0.4383(6) 0.361(16) Uani 0.5 1 d G . P C 2
H87B H 1.017519 0.292933 0.484328 0.433 Uiso 0.5 1 calc R U P C 2
C86B C 0.9897(4) 0.3220(3) 0.3622(8) 0.40(2) Uani 0.5 1 d G . P C 2
H86B H 1.035373 0.318013 0.357327 0.475 Uiso 0.5 1 calc R U P C 2
C85B C 0.9321(6) 0.3430(3) 0.2934(6) 0.324(14) Uani 0.5 1 d G . P C 2
H85B H 0.939271 0.353023 0.242457 0.389 Uiso 0.5 1 calc R U P C 2
C84B C 0.8638(5) 0.3489(3) 0.3006(4) 0.209(6) Uani 0.5 1 d G . P C 2
H84B H 0.825315 0.362954 0.254587 0.251 Uiso 0.5 1 calc R U P C 2
C83B C 0.8531(4) 0.3339(2) 0.3767(5) 0.148(3) Uani 0.5 1 d DG . P C 2
C88B C 0.9285(5) 0.3485(7) 0.5903(7) 0.246(6) Uani 0.5 1 d D . P C 2
H88D H 0.912935 0.386340 0.565657 0.370 Uiso 0.5 1 calc R U P C 2
H88E H 0.979990 0.344882 0.603833 0.370 Uiso 0.5 1 calc R U P C 2
H88F H 0.916681 0.344063 0.641601 0.370 Uiso 0.5 1 calc R U P C 2
C89B C 0.8885(4) 0.2988(2) 0.5234(6) 0.162(3) Uani 0.5 1 d D . P C 2
C90B C 0.9011(6) 0.2386(6) 0.5578(10) 0.268(7) Uani 0.5 1 d D . P C 2
H90D H 0.952295 0.231468 0.581973 0.402 Uiso 0.5 1 calc R U P C 2
H90E H 0.879408 0.234010 0.601363 0.402 Uiso 0.5 1 calc R U P C 2
H90F H 0.879755 0.211098 0.512357 0.402 Uiso 0.5 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.401(4) . ?
C1 C6 1.362(4) . ?
C1 C13 1.527(4) . ?
C2 C3 1.402(4) . ?
C2 C8 1.437(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.373(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.369(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.384(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.405(4) . ?
C7 C12 1.389(4) . ?
C7 C13 1.517(4) . ?
C8 C9 1.397(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.361(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.401(3) . ?
C11 C12 1.397(4) . ?
C11 C16 1.478(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.544(4) . ?
C13 C15 1.543(4) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.409(3) . ?
C16 C21 1.410(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.371(3) . ?
C18 C19 1.404(3) . ?
C18 C29 1.515(3) . ?
C19 C20 1.379(4) . ?
C19 C22 1.466(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.367(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.404(3) . ?
C22 C27 1.378(4) . ?
C23 C24 1.371(4) . ?
C23 C29 1.537(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.386(4) . ?
C25 C26 1.401(4) . ?
C25 C31 1.512(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.376(4) . ?
C27 H27 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C28 C29 1.530(3) . ?
C29 C30 1.517(3) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.361(4) . ?
C31 C36 1.387(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.380(4) . ?
C33 C34 1.389(4) . ?
C33 C44 1.537(5) . ?
C34 C35 1.373(4) . ?
C34 C37 1.448(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.380(4) . ?
C36 H36 0.9300 . ?
C37 C38 1.3900 . ?
C37 C42 1.3900 . ?
C38 C39 1.3900 . ?
C38 C44 1.515(5) . ?
C39 H39 0.9300 . ?
C39 C40 1.3900 . ?
C40 H40 0.9300 . ?
C40 C41 1.3900 . ?
C41 H41 0.9300 . ?
C41 C42 1.3900 . ?
C42 H42 0.9300 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C43 C44 1.580(7) . ?
C44 C45 1.527(7) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C47A C46A 1.3900 . ?
C47A C48A 1.3900 . ?
C47A C53A 1.459(8) . ?
C46A C51A 1.3900 . ?
C46A C59A 1.501(11) . ?
C51A H51A 0.9300 . ?
C51A C50A 1.3900 . ?
C50A H50A 0.9300 . ?
C50A C49A 1.3900 . ?
C49A H49A 0.9300 . ?
C49A C48A 1.3900 . ?
C48A H48A 0.9300 . ?
C56A C57A 1.3900 . ?
C56A C55A 1.3900 . ?
C56A C61A 1.529(8) . ?
C57A H57A 0.9300 . ?
C57A C52A 1.3900 . ?
C52A C53A 1.3900 . ?
C52A C59A 1.523(11) . ?
C53A C54A 1.3900 . ?
C54A H54A 0.9300 . ?
C54A C55A 1.3900 . ?
C55A H55A 0.9300 . ?
C58A H58A 0.9600 . ?
C58A H58B 0.9600 . ?
C58A H58C 0.9600 . ?
C58A C59A 1.575(12) . ?
C59A C60A 1.516(13) . ?
C60A H60A 0.9600 . ?
C60A H60B 0.9600 . ?
C60A H60C 0.9600 . ?
C63A C64A 1.3900 . ?
C63A C62A 1.3900 . ?
C63A C74A 1.503(10) . ?
C64A C65A 1.3900 . ?
C64A C67A 1.481(6) . ?
C65A H65A 0.9300 . ?
C65A C66A 1.3900 . ?
C66A H66A 0.9300 . ?
C66A C61A 1.3900 . ?
C61A C62A 1.3900 . ?
C62A H62A 0.9300 . ?
C68A C69A 1.3900 . ?
C68A C67A 1.3900 . ?
C68A C74A 1.530(12) . ?
C69A H69A 0.9300 . ?
C69A C70A 1.3900 . ?
C70A C71A 1.3900 . ?
C70A C76A 1.520(5) . ?
C71A H71A 0.9300 . ?
C71A C72A 1.3900 . ?
C72A H72A 0.9300 . ?
C72A C67A 1.3900 . ?
C73A H73A 0.9600 . ?
C73A H73B 0.9600 . ?
C73A H73C 0.9600 . ?
C73A C74A 1.539(13) . ?
C74A C75A 1.555(14) . ?
C75A H75A 0.9600 . ?
C75A H75B 0.9600 . ?
C75A H75C 0.9600 . ?
C76A C81A 1.3900 . ?
C76A C77A 1.3900 . ?
C81A H81A 0.9300 . ?
C81A C80A 1.3900 . ?
C80A H80A 0.9300 . ?
C80A C79A 1.3900 . ?
C79A C78A 1.3900 . ?
C79A C87A 1.462(5) . ?
C78A C77A 1.3900 . ?
C78A C89A 1.497(7) . ?
C77A H77A 0.9300 . ?
C87A C86A 1.3900 . ?
C87A C82A 1.3900 . ?
C86A H86A 0.9300 . ?
C86A C85A 1.3900 . ?
C85A H85A 0.9300 . ?
C85A C84A 1.3900 . ?
C84A H84A 0.9300 . ?
C84A C83A 1.3900 . ?
C83A H83A 0.9300 . ?
C83A C82A 1.3900 . ?
C82A C89A 1.523(8) . ?
C88A H88A 0.9600 . ?
C88A H88B 0.9600 . ?
C88A H88C 0.9600 . ?
C88A C89A 1.513(9) . ?
C89A C90A 1.479(10) . ?
C90A H90A 0.9600 . ?
C90A H90B 0.9600 . ?
C90A H90C 0.9600 . ?
C47B C46B 1.3900 . ?
C47B C48B 1.3900 . ?
C47B C52B 1.462(8) . ?
C46B C51B 1.3900 . ?
C46B C59B 1.552(13) . ?
C51B H51B 0.9300 . ?
C51B C50B 1.3900 . ?
C50B H50B 0.9300 . ?
C50B C49B 1.3900 . ?
C49B H49B 0.9300 . ?
C49B C48B 1.3900 . ?
C48B H48B 0.9300 . ?
C55B C54B 1.3900 . ?
C55B C56B 1.3900 . ?
C55B C61B 1.516(8) . ?
C54B H54B 0.9300 . ?
C54B C53B 1.3900 . ?
C53B C52B 1.3900 . ?
C53B C59B 1.531(11) . ?
C52B C57B 1.3900 . ?
C57B H57B 0.9300 . ?
C57B C56B 1.3900 . ?
C56B H56B 0.9300 . ?
C58B H58D 0.9600 . ?
C58B H58E 0.9600 . ?
C58B H58F 0.9600 . ?
C58B C59B 1.581(15) . ?
C59B C60B 1.550(16) . ?
C60B H60D 0.9600 . ?
C60B H60E 0.9600 . ?
C60B H60F 0.9600 . ?
C64B C63B 1.3900 . ?
C64B C65B 1.3900 . ?
C64B C67B 1.451(6) . ?
C63B H63B 0.9300 . ?
C63B C62B 1.3900 . ?
C62B H62B 0.9300 . ?
C62B C61B 1.3900 . ?
C61B C66B 1.3900 . ?
C66B H66B 0.9300 . ?
C66B C65B 1.3900 . ?
C65B C74B 1.533(11) . ?
C72B C71B 1.3900 . ?
C72B C67B 1.3900 . ?
C72B C74B 1.512(12) . ?
C71B H71B 0.9300 . ?
C71B C70B 1.3900 . ?
C70B C69B 1.3900 . ?
C70B C76B 1.504(5) . ?
C69B H69B 0.9300 . ?
C69B C68B 1.3900 . ?
C68B H68B 0.9300 . ?
C68B C67B 1.3900 . ?
C73B H73D 0.9600 . ?
C73B H73E 0.9600 . ?
C73B H73F 0.9600 . ?
C73B C74B 1.559(13) . ?
C74B C75B 1.566(13) . ?
C75B H75D 0.9600 . ?
C75B H75E 0.9600 . ?
C75B H75F 0.9600 . ?
C76B C81B 1.3900 . ?
C76B C77B 1.3900 . ?
C81B H81B 0.9300 . ?
C81B C80B 1.3900 . ?
C80B C79B 1.3900 . ?
C80B C89B 1.511(9) . ?
C79B C78B 1.3900 . ?
C79B C83B 1.392(7) . ?
C78B H78B 0.9300 . ?
C78B C77B 1.3900 . ?
C77B H77B 0.9300 . ?
C82B C87B 1.3900 . ?
C82B C83B 1.3900 . ?
C82B C89B 1.530(10) . ?
C87B H87B 0.9300 . ?
C87B C86B 1.3900 . ?
C86B H86B 0.9300 . ?
C86B C85B 1.3900 . ?
C85B H85B 0.9300 . ?
C85B C84B 1.3900 . ?
C84B H84B 0.9300 . ?
C84B C83B 1.3900 . ?
C88B H88D 0.9600 . ?
C88B H88E 0.9600 . ?
C88B H88F 0.9600 . ?
C88B C89B 1.593(12) . ?
C89B C90B 1.475(12) . ?
C90B H90D 0.9600 . ?
C90B H90E 0.9600 . ?
C90B H90F 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
C2 C1 C13 110.2(3) . . ?
C6 C1 C2 120.3(3) . . ?
C6 C1 C13 129.4(3) . . ?
C1 C2 C3 119.3(3) . . ?
C1 C2 C8 109.4(2) . . ?
C3 C2 C8 131.3(3) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 119.1(3) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.1(3) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.2(4) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C5 120.0(3) . . ?
C1 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C8 C7 C13 110.9(3) . . ?
C12 C7 C8 120.5(2) . . ?
C12 C7 C13 128.7(2) . . ?
C7 C8 C2 108.5(2) . . ?
C9 C8 C2 133.0(2) . . ?
C9 C8 C7 118.5(3) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.2(2) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 118.6 . . ?
C9 C10 C11 122.7(3) . . ?
C11 C10 H10 118.6 . . ?
C10 C11 C16 121.4(2) . . ?
C12 C11 C10 117.1(3) . . ?
C12 C11 C16 121.5(2) . . ?
C7 C12 C11 121.0(2) . . ?
C7 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C1 C13 C14 110.2(3) . . ?
C1 C13 C15 112.5(2) . . ?
C7 C13 C1 100.9(2) . . ?
C7 C13 C14 111.5(2) . . ?
C7 C13 C15 111.4(3) . . ?
C15 C13 C14 110.1(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C11 122.1(2) . . ?
C17 C16 C21 115.9(3) . . ?
C21 C16 C11 122.0(2) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 C16 121.4(2) . . ?
C18 C17 H17 119.3 . . ?
C17 C18 C19 120.5(2) . . ?
C17 C18 C29 128.70(19) . . ?
C19 C18 C29 110.8(2) . . ?
C18 C19 C22 109.0(2) . . ?
C20 C19 C18 119.3(3) . . ?
C20 C19 C22 131.7(2) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.6(2) . . ?
C21 C20 H20 120.2 . . ?
C16 C21 H21 118.4 . . ?
C20 C21 C16 123.2(2) . . ?
C20 C21 H21 118.4 . . ?
C23 C22 C19 108.2(2) . . ?
C27 C22 C19 131.8(2) . . ?
C27 C22 C23 120.0(3) . . ?
C22 C23 C29 110.5(2) . . ?
C24 C23 C22 120.2(2) . . ?
C24 C23 C29 129.2(2) . . ?
C23 C24 H24 119.6 . . ?
C23 C24 C25 120.7(2) . . ?
C25 C24 H24 119.6 . . ?
C24 C25 C26 118.0(3) . . ?
C24 C25 C31 121.7(2) . . ?
C26 C25 C31 120.3(3) . . ?
C25 C26 H26 119.0 . . ?
C27 C26 C25 122.1(3) . . ?
C27 C26 H26 119.0 . . ?
C22 C27 H27 120.5 . . ?
C26 C27 C22 119.0(2) . . ?
C26 C27 H27 120.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
C18 C29 C23 101.41(18) . . ?
C18 C29 C28 110.8(2) . . ?
C28 C29 C23 110.9(2) . . ?
C30 C29 C18 111.4(2) . . ?
C30 C29 C23 110.9(2) . . ?
C30 C29 C28 111.1(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C25 121.1(3) . . ?
C32 C31 C36 119.4(3) . . ?
C36 C31 C25 119.3(3) . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 120.0(3) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 C34 120.5(3) . . ?
C32 C33 C44 128.6(3) . . ?
C34 C33 C44 110.8(3) . . ?
C33 C34 C37 109.2(3) . . ?
C35 C34 C33 119.8(3) . . ?
C35 C34 C37 131.0(3) . . ?
C34 C35 H35 120.5 . . ?
C34 C35 C36 119.0(3) . . ?
C36 C35 H35 120.5 . . ?
C31 C36 H36 119.4 . . ?
C35 C36 C31 121.2(3) . . ?
C35 C36 H36 119.4 . . ?
C38 C37 C34 108.0(2) . . ?
C38 C37 C42 120.0 . . ?
C42 C37 C34 132.0(2) . . ?
C37 C38 C39 120.0 . . ?
C37 C38 C44 112.2(2) . . ?
C39 C38 C44 127.8(2) . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C40 120.0 . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 120.0 . . ?
C39 C40 C41 120.0 . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 120.0 . . ?
C42 C41 H41 120.0 . . ?
C37 C42 H42 120.0 . . ?
C41 C42 C37 120.0 . . ?
C41 C42 H42 120.0 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
C33 C44 C43 109.2(4) . . ?
C38 C44 C33 99.8(3) . . ?
C38 C44 C43 110.6(4) . . ?
C38 C44 C45 112.8(4) . . ?
C45 C44 C33 108.9(4) . . ?
C45 C44 C43 114.6(4) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C46A C47A C48A 120.0 . . ?
C46A C47A C53A 107.9(6) . . ?
C48A C47A C53A 132.1(7) . . ?
C47A C46A C59A 111.9(7) . . ?
C51A C46A C47A 120.0 . . ?
C51A C46A C59A 128.1(7) . . ?
C46A C51A H51A 120.0 . . ?
C46A C51A C50A 120.0 . . ?
C50A C51A H51A 120.0 . . ?
C51A C50A H50A 120.0 . . ?
C49A C50A C51A 120.0 . . ?
C49A C50A H50A 120.0 . . ?
C50A C49A H49A 120.0 . . ?
C50A C49A C48A 120.0 . . ?
C48A C49A H49A 120.0 . . ?
C47A C48A H48A 120.0 . . ?
C49A C48A C47A 120.0 . . ?
C49A C48A H48A 120.0 . . ?
C57A C56A C55A 120.0 . . ?
C57A C56A C61A 121.4(6) . . ?
C55A C56A C61A 118.6(6) . . ?
C56A C57A H57A 120.0 . . ?
C52A C57A C56A 120.0 . . ?
C52A C57A H57A 120.0 . . ?
C57A C52A C53A 120.0 . . ?
C57A C52A C59A 129.1(7) . . ?
C53A C52A C59A 110.7(7) . . ?
C52A C53A C47A 108.2(7) . . ?
C54A C53A C47A 131.6(7) . . ?
C54A C53A C52A 120.0 . . ?
C53A C54A H54A 120.0 . . ?
C55A C54A C53A 120.0 . . ?
C55A C54A H54A 120.0 . . ?
C56A C55A H55A 120.0 . . ?
C54A C55A C56A 120.0 . . ?
C54A C55A H55A 120.0 . . ?
H58A C58A H58B 109.5 . . ?
H58A C58A H58C 109.5 . . ?
H58B C58A H58C 109.5 . . ?
C59A C58A H58A 109.5 . . ?
C59A C58A H58B 109.5 . . ?
C59A C58A H58C 109.5 . . ?
C46A C59A C52A 100.5(8) . . ?
C46A C59A C58A 110.4(12) . . ?
C46A C59A C60A 104.4(12) . . ?
C52A C59A C58A 115.6(11) . . ?
C60A C59A C52A 113.5(13) . . ?
C60A C59A C58A 111.3(11) . . ?
C59A C60A H60A 109.5 . . ?
C59A C60A H60B 109.5 . . ?
C59A C60A H60C 109.5 . . ?
H60A C60A H60B 109.5 . . ?
H60A C60A H60C 109.5 . . ?
H60B C60A H60C 109.5 . . ?
C64A C63A C62A 120.0 . . ?
C64A C63A C74A 111.6(7) . . ?
C62A C63A C74A 128.3(7) . . ?
C63A C64A C65A 120.0 . . ?
C63A C64A C67A 108.0(5) . . ?
C65A C64A C67A 131.8(5) . . ?
C64A C65A H65A 120.0 . . ?
C66A C65A C64A 120.0 . . ?
C66A C65A H65A 120.0 . . ?
C65A C66A H66A 120.0 . . ?
C61A C66A C65A 120.0 . . ?
C61A C66A H66A 120.0 . . ?
C66A C61A C56A 119.9(6) . . ?
C66A C61A C62A 120.0 . . ?
C62A C61A C56A 120.0(6) . . ?
C63A C62A H62A 120.0 . . ?
C61A C62A C63A 120.0 . . ?
C61A C62A H62A 120.0 . . ?
C69A C68A C67A 120.0 . . ?
C69A C68A C74A 129.3(5) . . ?
C67A C68A C74A 110.7(5) . . ?
C68A C69A H69A 120.0 . . ?
C70A C69A C68A 120.0 . . ?
C70A C69A H69A 120.0 . . ?
C69A C70A C76A 122.2(4) . . ?
C71A C70A C69A 120.0 . . ?
C71A C70A C76A 117.8(4) . . ?
C70A C71A H71A 120.0 . . ?
C70A C71A C72A 120.0 . . ?
C72A C71A H71A 120.0 . . ?
C71A C72A H72A 120.0 . . ?
C67A C72A C71A 120.0 . . ?
C67A C72A H72A 120.0 . . ?
C68A C67A C64A 108.1(5) . . ?
C72A C67A C64A 131.7(5) . . ?
C72A C67A C68A 120.0 . . ?
H73A C73A H73B 109.5 . . ?
H73A C73A H73C 109.5 . . ?
H73B C73A H73C 109.5 . . ?
C74A C73A H73A 109.5 . . ?
C74A C73A H73B 109.5 . . ?
C74A C73A H73C 109.5 . . ?
C63A C74A C68A 101.2(8) . . ?
C63A C74A C73A 109.3(11) . . ?
C63A C74A C75A 112.7(13) . . ?
C68A C74A C73A 108.0(11) . . ?
C68A C74A C75A 115.1(12) . . ?
C73A C74A C75A 110.0(12) . . ?
C74A C75A H75A 109.5 . . ?
C74A C75A H75B 109.5 . . ?
C74A C75A H75C 109.5 . . ?
H75A C75A H75B 109.5 . . ?
H75A C75A H75C 109.5 . . ?
H75B C75A H75C 109.5 . . ?
C81A C76A C70A 116.5(3) . . ?
C81A C76A C77A 120.0 . . ?
C77A C76A C70A 123.4(3) . . ?
C76A C81A H81A 120.0 . . ?
C80A C81A C76A 120.0 . . ?
C80A C81A H81A 120.0 . . ?
C81A C80A H80A 120.0 . . ?
C81A C80A C79A 120.0 . . ?
C79A C80A H80A 120.0 . . ?
C80A C79A C87A 131.9(3) . . ?
C78A C79A C80A 120.0 . . ?
C78A C79A C87A 108.1(3) . . ?
C79A C78A C77A 120.0 . . ?
C79A C78A C89A 111.5(4) . . ?
C77A C78A C89A 128.3(4) . . ?
C76A C77A H77A 120.0 . . ?
C78A C77A C76A 120.0 . . ?
C78A C77A H77A 120.0 . . ?
C86A C87A C79A 131.5(4) . . ?
C86A C87A C82A 120.0 . . ?
C82A C87A C79A 108.3(4) . . ?
C87A C86A H86A 120.0 . . ?
C85A C86A C87A 120.0 . . ?
C85A C86A H86A 120.0 . . ?
C86A C85A H85A 120.0 . . ?
C86A C85A C84A 120.0 . . ?
C84A C85A H85A 120.0 . . ?
C85A C84A H84A 120.0 . . ?
C83A C84A C85A 120.0 . . ?
C83A C84A H84A 120.0 . . ?
C84A C83A H83A 120.0 . . ?
C84A C83A C82A 120.0 . . ?
C82A C83A H83A 120.0 . . ?
C87A C82A C89A 110.7(4) . . ?
C83A C82A C87A 120.0 . . ?
C83A C82A C89A 129.3(4) . . ?
H88A C88A H88B 109.5 . . ?
H88A C88A H88C 109.5 . . ?
H88B C88A H88C 109.5 . . ?
C89A C88A H88A 109.5 . . ?
C89A C88A H88B 109.5 . . ?
C89A C88A H88C 109.5 . . ?
C78A C89A C82A 101.1(5) . . ?
C78A C89A C88A 112.9(6) . . ?
C88A C89A C82A 111.3(6) . . ?
C90A C89A C78A 115.4(6) . . ?
C90A C89A C82A 109.6(6) . . ?
C90A C89A C88A 106.5(8) . . ?
C89A C90A H90A 109.5 . . ?
C89A C90A H90B 109.5 . . ?
C89A C90A H90C 109.5 . . ?
H90A C90A H90B 109.5 . . ?
H90A C90A H90C 109.5 . . ?
H90B C90A H90C 109.5 . . ?
C46B C47B C48B 120.0 . . ?
C46B C47B C52B 109.3(7) . . ?
C48B C47B C52B 130.6(7) . . ?
C47B C46B C51B 120.0 . . ?
C47B C46B C59B 110.4(7) . . ?
C51B C46B C59B 129.5(7) . . ?
C46B C51B H51B 120.0 . . ?
C50B C51B C46B 120.0 . . ?
C50B C51B H51B 120.0 . . ?
C51B C50B H50B 120.0 . . ?
C49B C50B C51B 120.0 . . ?
C49B C50B H50B 120.0 . . ?
C50B C49B H49B 120.0 . . ?
C48B C49B C50B 120.0 . . ?
C48B C49B H49B 120.0 . . ?
C47B C48B H48B 120.0 . . ?
C49B C48B C47B 120.0 . . ?
C49B C48B H48B 120.0 . . ?
C54B C55B C56B 120.0 . . ?
C54B C55B C61B 119.6(6) . . ?
C56B C55B C61B 120.0(6) . . ?
C55B C54B H54B 120.0 . . ?
C55B C54B C53B 120.0 . . ?
C53B C54B H54B 120.0 . . ?
C54B C53B C52B 120.0 . . ?
C54B C53B C59B 127.5(7) . . ?
C52B C53B C59B 111.7(7) . . ?
C53B C52B C47B 108.3(6) . . ?
C53B C52B C57B 120.0 . . ?
C57B C52B C47B 131.3(6) . . ?
C52B C57B H57B 120.0 . . ?
C56B C57B C52B 120.0 . . ?
C56B C57B H57B 120.0 . . ?
C55B C56B H56B 120.0 . . ?
C57B C56B C55B 120.0 . . ?
C57B C56B H56B 120.0 . . ?
H58D C58B H58E 109.5 . . ?
H58D C58B H58F 109.5 . . ?
H58E C58B H58F 109.5 . . ?
C59B C58B H58D 109.5 . . ?
C59B C58B H58E 109.5 . . ?
C59B C58B H58F 109.5 . . ?
C46B C59B C58B 110.0(17) . . ?
C53B C59B C46B 99.8(9) . . ?
C53B C59B C58B 104.9(14) . . ?
C53B C59B C60B 109.1(12) . . ?
C60B C59B C46B 122.3(16) . . ?
C60B C59B C58B 109.0(16) . . ?
C59B C60B H60D 109.5 . . ?
C59B C60B H60E 109.5 . . ?
C59B C60B H60F 109.5 . . ?
H60D C60B H60E 109.5 . . ?
H60D C60B H60F 109.5 . . ?
H60E C60B H60F 109.5 . . ?
C63B C64B C65B 120.0 . . ?
C63B C64B C67B 131.7(5) . . ?
C65B C64B C67B 108.2(5) . . ?
C64B C63B H63B 120.0 . . ?
C64B C63B C62B 120.0 . . ?
C62B C63B H63B 120.0 . . ?
C63B C62B H62B 120.0 . . ?
C61B C62B C63B 120.0 . . ?
C61B C62B H62B 120.0 . . ?
C62B C61B C55B 118.4(6) . . ?
C62B C61B C66B 120.0 . . ?
C66B C61B C55B 121.6(6) . . ?
C61B C66B H66B 120.0 . . ?
C65B C66B C61B 120.0 . . ?
C65B C66B H66B 120.0 . . ?
C64B C65B C74B 110.9(6) . . ?
C66B C65B C64B 120.0 . . ?
C66B C65B C74B 129.1(6) . . ?
C71B C72B C67B 120.0 . . ?
C71B C72B C74B 128.9(5) . . ?
C67B C72B C74B 111.1(5) . . ?
C72B C71B H71B 120.0 . . ?
C70B C71B C72B 120.0 . . ?
C70B C71B H71B 120.0 . . ?
C71B C70B C69B 120.0 . . ?
C71B C70B C76B 123.3(3) . . ?
C69B C70B C76B 116.5(3) . . ?
C70B C69B H69B 120.0 . . ?
C68B C69B C70B 120.0 . . ?
C68B C69B H69B 120.0 . . ?
C69B C68B H68B 120.0 . . ?
C69B C68B C67B 120.0 . . ?
C67B C68B H68B 120.0 . . ?
C72B C67B C64B 109.1(4) . . ?
C68B C67B C64B 130.9(4) . . ?
C68B C67B C72B 120.0 . . ?
H73D C73B H73E 109.5 . . ?
H73D C73B H73F 109.5 . . ?
H73E C73B H73F 109.5 . . ?
C74B C73B H73D 109.5 . . ?
C74B C73B H73E 109.5 . . ?
C74B C73B H73F 109.5 . . ?
C65B C74B C73B 108.6(10) . . ?
C65B C74B C75B 113.7(11) . . ?
C72B C74B C65B 100.5(8) . . ?
C72B C74B C73B 114.9(12) . . ?
C72B C74B C75B 110.2(10) . . ?
C73B C74B C75B 108.8(12) . . ?
C74B C75B H75D 109.5 . . ?
C74B C75B H75E 109.5 . . ?
C74B C75B H75F 109.5 . . ?
H75D C75B H75E 109.5 . . ?
H75D C75B H75F 109.5 . . ?
H75E C75B H75F 109.5 . . ?
C81B C76B C70B 119.5(3) . . ?
C81B C76B C77B 120.0 . . ?
C77B C76B C70B 120.4(3) . . ?
C76B C81B H81B 120.0 . . ?
C80B C81B C76B 120.0 . . ?
C80B C81B H81B 120.0 . . ?
C81B C80B C79B 120.0 . . ?
C81B C80B C89B 125.6(4) . . ?
C79B C80B C89B 114.4(4) . . ?
C80B C79B C78B 120.0 . . ?
C80B C79B C83B 107.3(4) . . ?
C78B C79B C83B 132.7(4) . . ?
C79B C78B H78B 120.0 . . ?
C77B C78B C79B 120.0 . . ?
C77B C78B H78B 120.0 . . ?
C76B C77B H77B 120.0 . . ?
C78B C77B C76B 120.0 . . ?
C78B C77B H77B 120.0 . . ?
C87B C82B C83B 120.0 . . ?
C87B C82B C89B 127.6(7) . . ?
C83B C82B C89B 112.4(7) . . ?
C82B C87B H87B 120.0 . . ?
C86B C87B C82B 120.0 . . ?
C86B C87B H87B 120.0 . . ?
C87B C86B H86B 120.0 . . ?
C87B C86B C85B 120.0 . . ?
C85B C86B H86B 120.0 . . ?
C86B C85B H85B 120.0 . . ?
C84B C85B C86B 120.0 . . ?
C84B C85B H85B 120.0 . . ?
C85B C84B H84B 120.0 . . ?
C85B C84B C83B 120.0 . . ?
C83B C84B H84B 120.0 . . ?
C82B C83B C79B 109.4(6) . . ?
C84B C83B C79B 130.6(6) . . ?
C84B C83B C82B 120.0 . . ?
H88D C88B H88E 109.5 . . ?
H88D C88B H88F 109.5 . . ?
H88E C88B H88F 109.5 . . ?
C89B C88B H88D 109.5 . . ?
C89B C88B H88E 109.5 . . ?
C89B C88B H88F 109.5 . . ?
C80B C89B C82B 96.5(7) . . ?
C80B C89B C88B 108.1(6) . . ?
C82B C89B C88B 102.9(6) . . ?
C90B C89B C80B 115.1(7) . . ?
C90B C89B C82B 117.6(7) . . ?
C90B C89B C88B 114.5(10) . . ?
C89B C90B H90D 109.5 . . ?
C89B C90B H90E 109.5 . . ?
C89B C90B H90F 109.5 . . ?
H90D C90B H90E 109.5 . . ?
H90D C90B H90F 109.5 . . ?
H90E C90B H90F 109.5 . . ?

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
C1 C2 C3 C4 1.3(4) . . . . ?
C1 C2 C8 C7 0.2(3) . . . . ?
C1 C2 C8 C9 178.5(3) . . . . ?
C2 C1 C6 C5 1.0(5) . . . . ?
C2 C1 C13 C7 -2.8(3) . . . . ?
C2 C1 C13 C14 115.2(3) . . . . ?
C2 C1 C13 C15 -121.6(3) . . . . ?
C2 C3 C4 C5 -1.9(5) . . . . ?
C2 C8 C9 C10 -178.5(3) . . . . ?
C3 C2 C8 C7 -178.0(3) . . . . ?
C3 C2 C8 C9 0.2(5) . . . . ?
C3 C4 C5 C6 2.0(6) . . . . ?
C4 C5 C6 C1 -1.5(5) . . . . ?
C6 C1 C2 C3 -0.9(4) . . . . ?
C6 C1 C2 C8 -179.4(3) . . . . ?
C6 C1 C13 C7 178.5(3) . . . . ?
C6 C1 C13 C14 -63.6(4) . . . . ?
C6 C1 C13 C15 59.7(4) . . . . ?
C7 C8 C9 C10 -0.4(4) . . . . ?
C8 C2 C3 C4 179.4(3) . . . . ?
C8 C7 C12 C11 1.0(4) . . . . ?
C8 C7 C13 C1 2.9(3) . . . . ?
C8 C7 C13 C14 -114.1(3) . . . . ?
C8 C7 C13 C15 122.5(3) . . . . ?
C8 C9 C10 C11 2.1(4) . . . . ?
C9 C10 C11 C12 -2.1(4) . . . . ?
C9 C10 C11 C16 177.2(2) . . . . ?
C10 C11 C12 C7 0.6(4) . . . . ?
C10 C11 C16 C17 164.9(2) . . . . ?
C10 C11 C16 C21 -16.3(4) . . . . ?
C11 C16 C17 C18 179.6(2) . . . . ?
C11 C16 C21 C20 179.0(2) . . . . ?
C12 C7 C8 C2 177.5(2) . . . . ?
C12 C7 C8 C9 -1.1(4) . . . . ?
C12 C7 C13 C1 -176.6(3) . . . . ?
C12 C7 C13 C14 66.3(4) . . . . ?
C12 C7 C13 C15 -57.1(4) . . . . ?
C12 C11 C16 C17 -15.7(4) . . . . ?
C12 C11 C16 C21 163.0(2) . . . . ?
C13 C1 C2 C3 -179.8(3) . . . . ?
C13 C1 C2 C8 1.7(3) . . . . ?
C13 C1 C6 C5 179.7(3) . . . . ?
C13 C7 C8 C2 -2.1(3) . . . . ?
C13 C7 C8 C9 179.3(2) . . . . ?
C13 C7 C12 C11 -179.5(3) . . . . ?
C16 C11 C12 C7 -178.8(2) . . . . ?
C16 C17 C18 C19 1.0(4) . . . . ?
C16 C17 C18 C29 -178.6(2) . . . . ?
C17 C16 C21 C20 -2.2(4) . . . . ?
C17 C18 C19 C20 -1.5(4) . . . . ?
C17 C18 C19 C22 177.4(2) . . . . ?
C17 C18 C29 C23 -178.1(2) . . . . ?
C17 C18 C29 C28 -60.3(3) . . . . ?
C17 C18 C29 C30 63.8(3) . . . . ?
C18 C19 C20 C21 0.1(4) . . . . ?
C18 C19 C22 C23 2.5(3) . . . . ?
C18 C19 C22 C27 -177.5(3) . . . . ?
C19 C18 C29 C23 2.3(3) . . . . ?
C19 C18 C29 C28 120.1(2) . . . . ?
C19 C18 C29 C30 -115.8(2) . . . . ?
C19 C20 C21 C16 1.8(4) . . . . ?
C19 C22 C23 C24 -179.6(2) . . . . ?
C19 C22 C23 C29 -0.9(3) . . . . ?
C19 C22 C27 C26 179.0(3) . . . . ?
C20 C19 C22 C23 -178.9(3) . . . . ?
C20 C19 C22 C27 1.1(5) . . . . ?
C21 C16 C17 C18 0.8(4) . . . . ?
C22 C19 C20 C21 -178.4(2) . . . . ?
C22 C23 C24 C25 0.8(4) . . . . ?
C22 C23 C29 C18 -0.8(3) . . . . ?
C22 C23 C29 C28 -118.4(2) . . . . ?
C22 C23 C29 C30 117.7(2) . . . . ?
C23 C22 C27 C26 -1.0(4) . . . . ?
C23 C24 C25 C26 -1.4(4) . . . . ?
C23 C24 C25 C31 176.2(2) . . . . ?
C24 C23 C29 C18 177.7(3) . . . . ?
C24 C23 C29 C28 60.0(3) . . . . ?
C24 C23 C29 C30 -63.9(3) . . . . ?
C24 C25 C26 C27 0.8(4) . . . . ?
C24 C25 C31 C32 146.8(3) . . . . ?
C24 C25 C31 C36 -37.4(4) . . . . ?
C25 C26 C27 C22 0.4(4) . . . . ?
C25 C31 C32 C33 177.6(3) . . . . ?
C25 C31 C36 C35 -177.0(3) . . . . ?
C26 C25 C31 C32 -35.7(4) . . . . ?
C26 C25 C31 C36 140.2(3) . . . . ?
C27 C22 C23 C24 0.4(4) . . . . ?
C27 C22 C23 C29 179.0(2) . . . . ?
C29 C18 C19 C20 178.2(2) . . . . ?
C29 C18 C19 C22 -3.0(3) . . . . ?
C29 C23 C24 C25 -177.5(2) . . . . ?
C31 C25 C26 C27 -176.9(3) . . . . ?
C31 C32 C33 C34 -1.0(5) . . . . ?
C31 C32 C33 C44 -179.3(4) . . . . ?
C32 C31 C36 C35 -1.1(4) . . . . ?
C32 C33 C34 C35 -0.5(4) . . . . ?
C32 C33 C34 C37 -178.9(3) . . . . ?
C32 C33 C44 C38 179.0(3) . . . . ?
C32 C33 C44 C43 63.1(5) . . . . ?
C32 C33 C44 C45 -62.7(6) . . . . ?
C33 C34 C35 C36 1.1(4) . . . . ?
C33 C34 C37 C38 0.0(3) . . . . ?
C33 C34 C37 C42 179.3(2) . . . . ?
C34 C33 C44 C38 0.6(4) . . . . ?
C34 C33 C44 C43 -115.3(4) . . . . ?
C34 C33 C44 C45 118.9(4) . . . . ?
C34 C35 C36 C31 -0.4(4) . . . . ?
C34 C37 C38 C39 179.4(2) . . . . ?
C34 C37 C38 C44 0.4(3) . . . . ?
C34 C37 C42 C41 -179.2(3) . . . . ?
C35 C34 C37 C38 -178.3(3) . . . . ?
C35 C34 C37 C42 1.0(5) . . . . ?
C36 C31 C32 C33 1.8(4) . . . . ?
C37 C34 C35 C36 179.2(3) . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C37 C38 C44 C33 -0.6(4) . . . . ?
C37 C38 C44 C43 114.3(3) . . . . ?
C37 C38 C44 C45 -116.0(4) . . . . ?
C38 C37 C42 C41 0.0 . . . . ?
C38 C39 C40 C41 0.0 . . . . ?
C39 C38 C44 C33 -179.5(2) . . . . ?
C39 C38 C44 C43 -64.6(4) . . . . ?
C39 C38 C44 C45 65.2(5) . . . . ?
C39 C40 C41 C42 0.0 . . . . ?
C40 C41 C42 C37 0.0 . . . . ?
C42 C37 C38 C39 0.0 . . . . ?
C42 C37 C38 C44 -178.9(3) . . . . ?
C44 C33 C34 C35 178.1(3) . . . . ?
C44 C33 C34 C37 -0.4(4) . . . . ?
C44 C38 C39 C40 178.7(4) . . . . ?
C47A C46A C51A C50A 0.0 . . . . ?
C47A C46A C59A C52A 4.2(13) . . . . ?
C47A C46A C59A C58A -118.3(11) . . . . ?
C47A C46A C59A C60A 122.0(11) . . . . ?
C47A C53A C54A C55A 175.0(18) . . . . ?
C46A C47A C48A C49A 0.0 . . . . ?
C46A C47A C53A C52A -5.9(12) . . . . ?
C46A C47A C53A C54A 178.7(10) . . . . ?
C46A C51A C50A C49A 0.0 . . . . ?
C51A C46A C59A C52A -175.5(11) . . . . ?
C51A C46A C59A C58A 62.0(15) . . . . ?
C51A C46A C59A C60A -57.7(15) . . . . ?
C51A C50A C49A C48A 0.0 . . . . ?
C50A C49A C48A C47A 0.0 . . . . ?
C48A C47A C46A C51A 0.0 . . . . ?
C48A C47A C46A C59A -179.7(12) . . . . ?
C48A C47A C53A C52A 174.5(10) . . . . ?
C48A C47A C53A C54A -1(2) . . . . ?
C56A C57A C52A C53A 0.0 . . . . ?
C56A C57A C52A C59A 174.1(16) . . . . ?
C56A C61A C62A C63A 176.5(11) . . . . ?
C57A C56A C55A C54A 0.0 . . . . ?
C57A C56A C61A C66A -22.1(13) . . . . ?
C57A C56A C61A C62A 161.3(7) . . . . ?
C57A C52A C53A C47A -176.0(14) . . . . ?
C57A C52A C53A C54A 0.0 . . . . ?
C57A C52A C59A C46A 177.5(11) . . . . ?
C57A C52A C59A C58A -63.7(17) . . . . ?
C57A C52A C59A C60A 66.6(16) . . . . ?
C52A C53A C54A C55A 0.0 . . . . ?
C53A C47A C46A C51A -179.6(13) . . . . ?
C53A C47A C46A C59A 0.7(13) . . . . ?
C53A C47A C48A C49A 179.5(17) . . . . ?
C53A C52A C59A C46A -7.9(13) . . . . ?
C53A C52A C59A C58A 110.9(12) . . . . ?
C53A C52A C59A C60A -118.8(11) . . . . ?
C53A C54A C55A C56A 0.0 . . . . ?
C55A C56A C57A C52A 0.0 . . . . ?
C55A C56A C61A C66A 157.0(8) . . . . ?
C55A C56A C61A C62A -19.6(13) . . . . ?
C59A C46A C51A C50A 179.6(14) . . . . ?
C59A C52A C53A C47A 8.8(13) . . . . ?
C59A C52A C53A C54A -175.1(13) . . . . ?
C63A C64A C65A C66A 0.0 . . . . ?
C63A C64A C67A C68A 1.4(6) . . . . ?
C63A C64A C67A C72A 177.0(7) . . . . ?
C64A C63A C62A C61A 0.0 . . . . ?
C64A C63A C74A C68A -4.5(13) . . . . ?
C64A C63A C74A C73A 109.4(11) . . . . ?
C64A C63A C74A C75A -128.0(11) . . . . ?
C64A C65A C66A C61A 0.0 . . . . ?
C65A C64A C67A C68A -174.5(7) . . . . ?
C65A C64A C67A C72A 1.1(14) . . . . ?
C65A C66A C61A C56A -176.5(11) . . . . ?
C65A C66A C61A C62A 0.0 . . . . ?
C66A C61A C62A C63A 0.0 . . . . ?
C61A C56A C57A C52A 179.1(13) . . . . ?
C61A C56A C55A C54A -179.1(13) . . . . ?
C62A C63A C64A C65A 0.0 . . . . ?
C62A C63A C64A C67A -176.5(8) . . . . ?
C62A C63A C74A C68A 174.0(8) . . . . ?
C62A C63A C74A C73A -72.2(14) . . . . ?
C62A C63A C74A C75A 50.5(16) . . . . ?
C68A C69A C70A C71A 0.0 . . . . ?
C68A C69A C70A C76A -179.7(6) . . . . ?
C69A C68A C67A C64A 176.2(7) . . . . ?
C69A C68A C67A C72A 0.0 . . . . ?
C69A C68A C74A C63A -175.3(7) . . . . ?
C69A C68A C74A C73A 69.9(13) . . . . ?
C69A C68A C74A C75A -53.5(16) . . . . ?
C69A C70A C71A C72A 0.0 . . . . ?
C69A C70A C76A C81A 35.5(5) . . . . ?
C69A C70A C76A C77A -141.1(4) . . . . ?
C70A C71A C72A C67A 0.0 . . . . ?
C70A C76A C81A C80A -176.8(4) . . . . ?
C70A C76A C77A C78A 176.5(4) . . . . ?
C71A C70A C76A C81A -144.2(4) . . . . ?
C71A C70A C76A C77A 39.1(5) . . . . ?
C71A C72A C67A C64A -175.2(9) . . . . ?
C71A C72A C67A C68A 0.0 . . . . ?
C67A C64A C65A C66A 175.5(11) . . . . ?
C67A C68A C69A C70A 0.0 . . . . ?
C67A C68A C74A C63A 5.3(12) . . . . ?
C67A C68A C74A C73A -109.4(9) . . . . ?
C67A C68A C74A C75A 127.2(10) . . . . ?
C74A C63A C64A C65A 178.6(11) . . . . ?
C74A C63A C64A C67A 2.2(10) . . . . ?
C74A C63A C62A C61A -178.4(13) . . . . ?
C74A C68A C69A C70A -179.3(11) . . . . ?
C74A C68A C67A C64A -4.4(9) . . . . ?
C74A C68A C67A C72A 179.4(9) . . . . ?
C76A C70A C71A C72A 179.7(5) . . . . ?
C76A C81A C80A C79A 0.0 . . . . ?
C81A C76A C77A C78A 0.0 . . . . ?
C81A C80A C79A C78A 0.0 . . . . ?
C81A C80A C79A C87A 177.7(5) . . . . ?
C80A C79A C78A C77A 0.0 . . . . ?
C80A C79A C78A C89A -175.7(5) . . . . ?
C80A C79A C87A C86A 1.4(7) . . . . ?
C80A C79A C87A C82A 176.0(3) . . . . ?
C79A C78A C77A C76A 0.0 . . . . ?
C79A C78A C89A C82A -3.7(5) . . . . ?
C79A C78A C89A C88A -122.8(6) . . . . ?
C79A C78A C89A C90A 114.4(7) . . . . ?
C79A C87A C86A C85A 174.1(5) . . . . ?
C79A C87A C82A C83A -175.4(4) . . . . ?
C79A C87A C82A C89A 3.7(5) . . . . ?
C78A C79A C87A C86A 179.3(3) . . . . ?
C78A C79A C87A C82A -6.1(4) . . . . ?
C77A C76A C81A C80A 0.0 . . . . ?
C77A C78A C89A C82A -178.9(3) . . . . ?
C77A C78A C89A C88A 62.0(8) . . . . ?
C77A C78A C89A C90A -60.9(8) . . . . ?
C87A C79A C78A C77A -178.2(4) . . . . ?
C87A C79A C78A C89A 6.1(5) . . . . ?
C87A C86A C85A C84A 0.0 . . . . ?
C87A C82A C89A C78A -0.1(5) . . . . ?
C87A C82A C89A C88A 120.1(6) . . . . ?
C87A C82A C89A C90A -122.4(6) . . . . ?
C86A C87A C82A C83A 0.0 . . . . ?
C86A C87A C82A C89A 179.1(5) . . . . ?
C86A C85A C84A C83A 0.0 . . . . ?
C85A C84A C83A C82A 0.0 . . . . ?
C84A C83A C82A C87A 0.0 . . . . ?
C84A C83A C82A C89A -178.9(6) . . . . ?
C83A C82A C89A C78A 178.8(4) . . . . ?
C83A C82A C89A C88A -61.0(8) . . . . ?
C83A C82A C89A C90A 56.6(7) . . . . ?
C82A C87A C86A C85A 0.0 . . . . ?
C89A C78A C77A C76A 174.9(6) . . . . ?
C47B C46B C51B C50B 0.0 . . . . ?
C47B C46B C59B C53B -6.3(15) . . . . ?
C47B C46B C59B C58B -116.3(13) . . . . ?
C47B C46B C59B C60B 113.9(14) . . . . ?
C47B C52B C57B C56B 172.2(19) . . . . ?
C46B C47B C48B C49B 0.0 . . . . ?
C46B C47B C52B C53B -0.9(13) . . . . ?
C46B C47B C52B C57B -173.8(11) . . . . ?
C46B C51B C50B C49B 0.0 . . . . ?
C51B C46B C59B C53B 177.2(12) . . . . ?
C51B C46B C59B C58B 67.2(19) . . . . ?
C51B C46B C59B C60B -63(2) . . . . ?
C51B C50B C49B C48B 0.0 . . . . ?
C50B C49B C48B C47B 0.0 . . . . ?
C48B C47B C46B C51B 0.0 . . . . ?
C48B C47B C46B C59B -176.9(15) . . . . ?
C48B C47B C52B C53B -179.0(11) . . . . ?
C48B C47B C52B C57B 8(2) . . . . ?
C55B C54B C53B C52B 0.0 . . . . ?
C55B C54B C53B C59B -168.8(16) . . . . ?
C55B C61B C66B C65B -179.9(10) . . . . ?
C54B C55B C56B C57B 0.0 . . . . ?
C54B C55B C61B C62B -24.6(12) . . . . ?
C54B C55B C61B C66B 155.3(7) . . . . ?
C54B C53B C52B C47B -173.8(15) . . . . ?
C54B C53B C52B C57B 0.0 . . . . ?
C54B C53B C59B C46B 175.3(12) . . . . ?
C54B C53B C59B C58B -70.7(19) . . . . ?
C54B C53B C59B C60B 46.0(19) . . . . ?
C53B C52B C57B C56B 0.0 . . . . ?
C52B C47B C46B C51B -178.3(15) . . . . ?
C52B C47B C46B C59B 4.8(15) . . . . ?
C52B C47B C48B C49B 177.9(19) . . . . ?
C52B C53B C59B C46B 5.8(15) . . . . ?
C52B C53B C59B C58B 119.8(14) . . . . ?
C52B C53B C59B C60B -123.5(13) . . . . ?
C52B C57B C56B C55B 0.0 . . . . ?
C56B C55B C54B C53B 0.0 . . . . ?
C56B C55B C61B C62B 148.6(8) . . . . ?
C56B C55B C61B C66B -31.6(13) . . . . ?
C59B C46B C51B C50B 176.2(18) . . . . ?
C59B C53B C52B C47B -3.4(14) . . . . ?
C59B C53B C52B C57B 170.4(14) . . . . ?
C64B C63B C62B C61B 0.0 . . . . ?
C64B C65B C74B C72B -3.7(12) . . . . ?
C64B C65B C74B C73B 117.3(12) . . . . ?
C64B C65B C74B C75B -121.4(9) . . . . ?
C63B C64B C65B C66B 0.0 . . . . ?
C63B C64B C65B C74B -178.4(11) . . . . ?
C63B C64B C67B C72B -179.5(7) . . . . ?
C63B C64B C67B C68B 2.3(14) . . . . ?
C63B C62B C61B C55B 179.9(10) . . . . ?
C63B C62B C61B C66B 0.0 . . . . ?
C62B C61B C66B C65B 0.0 . . . . ?
C61B C55B C54B C53B 173.1(13) . . . . ?
C61B C55B C56B C57B -173.1(13) . . . . ?
C61B C66B C65B C64B 0.0 . . . . ?
C61B C66B C65B C74B 178.1(13) . . . . ?
C66B C65B C74B C72B 178.1(7) . . . . ?
C66B C65B C74B C73B -60.9(15) . . . . ?
C66B C65B C74B C75B 60.4(14) . . . . ?
C65B C64B C63B C62B 0.0 . . . . ?
C65B C64B C67B C72B -1.8(6) . . . . ?
C65B C64B C67B C68B 180.0(6) . . . . ?
C72B C71B C70B C69B 0.0 . . . . ?
C72B C71B C70B C76B 174.8(5) . . . . ?
C71B C72B C67B C64B -178.4(7) . . . . ?
C71B C72B C67B C68B 0.0 . . . . ?
C71B C72B C74B C65B -179.9(7) . . . . ?
C71B C72B C74B C73B 63.6(13) . . . . ?
C71B C72B C74B C75B -59.6(14) . . . . ?
C71B C70B C69B C68B 0.0 . . . . ?
C71B C70B C76B C81B 33.6(5) . . . . ?
C71B C70B C76B C77B -148.3(3) . . . . ?
C70B C69B C68B C67B 0.0 . . . . ?
C70B C76B C81B C80B 178.1(3) . . . . ?
C70B C76B C77B C78B -178.1(3) . . . . ?
C69B C70B C76B C81B -151.4(3) . . . . ?
C69B C70B C76B C77B 26.6(4) . . . . ?
C69B C68B C67B C64B 178.0(9) . . . . ?
C69B C68B C67B C72B 0.0 . . . . ?
C67B C64B C63B C62B 177.5(10) . . . . ?
C67B C64B C65B C66B -178.0(8) . . . . ?
C67B C64B C65B C74B 3.5(10) . . . . ?
C67B C72B C71B C70B 0.0 . . . . ?
C67B C72B C74B C65B 2.5(12) . . . . ?
C67B C72B C74B C73B -113.9(10) . . . . ?
C67B C72B C74B C75B 122.8(8) . . . . ?
C74B C72B C71B C70B -177.3(11) . . . . ?
C74B C72B C67B C64B -0.6(9) . . . . ?
C74B C72B C67B C68B 177.8(9) . . . . ?
C76B C70B C69B C68B -175.2(5) . . . . ?
C76B C81B C80B C79B 0.0 . . . . ?
C76B C81B C80B C89B 180.0 . . . . ?
C81B C76B C77B C78B 0.0 . . . . ?
C81B C80B C79B C78B 0.0 . . . . ?
C81B C80B C79B C83B 180.0 . . . . ?
C81B C80B C89B C82B 180.0 . . . . ?
C81B C80B C89B C88B -74.1(7) . . . . ?
C81B C80B C89B C90B 55.3(9) . . . . ?
C80B C79B C78B C77B 0.0 . . . . ?
C80B C79B C83B C82B 0.0 . . . . ?
C80B C79B C83B C84B 180.0 . . . . ?
C79B C80B C89B C82B 0.0 . . . . ?
C79B C80B C89B C88B 105.9(7) . . . . ?
C79B C80B C89B C90B -124.7(9) . . . . ?
C79B C78B C77B C76B 0.0 . . . . ?
C78B C79B C83B C82B 180.0 . . . . ?
C78B C79B C83B C84B 0.0 . . . . ?
C77B C76B C81B C80B 0.0 . . . . ?
C82B C87B C86B C85B 0.0 . . . . ?
C87B C82B C83B C79B -180.0 . . . . ?
C87B C82B C83B C84B 0.0 . . . . ?
C87B C82B C89B C80B 180.0 . . . . ?
C87B C82B C89B C88B 69.7(6) . . . . ?
C87B C82B C89B C90B -57.2(9) . . . . ?
C87B C86B C85B C84B 0.0 . . . . ?
C86B C85B C84B C83B 0.0 . . . . ?
C85B C84B C83B C79B 180.0 . . . . ?
C85B C84B C83B C82B 0.0 . . . . ?
C83B C79B C78B C77B 180.0 . . . . ?
C83B C82B C87B C86B 0.0 . . . . ?
C83B C82B C89B C80B 0.0 . . . . ?
C83B C82B C89B C88B -110.3(6) . . . . ?
C83B C82B C89B C90B 122.8(9) . . . . ?
C89B C80B C79B C78B -180.0 . . . . ?
C89B C80B C79B C83B 0.0 . . . . ?
C89B C82B C87B C86B -180.0 . . . . ?
C89B C82B C83B C79B 0.0 . . . . ?
C89B C82B C83B C84B 180.0 . . . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.538
_oxdiff_exptl_absorpt_empirical_full_min 0.727
####################################################################### 
# 
# 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_S3_298k
_database_code_depnum_ccdc_archive 'CCDC 1999754'
loop_
_audit_author_name
_audit_author_address
'Marc Little'
;University of Liverpool
United Kingdom
;
_audit_update_record             
;
2020-04-28 deposited with the CCDC.	2020-07-28 downloaded from the CCDC.
;
_audit_creation_date             2018-02-02
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C36 H20 O6 S3)'
_chemical_formula_sum            'C72 H40 O12 S6'
_chemical_formula_weight         1289.40
_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 0.0030 0.0020 '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 0.0100 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1190 0.1170 '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                   7.6704(19)
_cell_length_b                   16.878(3)
_cell_length_c                   23.693(5)
_cell_angle_alpha                71.258(16)
_cell_angle_beta                 84.16(2)
_cell_angle_gamma                78.786(18)
_cell_volume                     2846.6(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    298
_cell_measurement_reflns_used    6868
_cell_measurement_theta_max      31.2414853538
_cell_measurement_theta_min      0.900946419207
_shelx_estimated_absorpt_T_max   0.998
_shelx_estimated_absorpt_T_min   0.975
_exptl_absorpt_coefficient_mu    0.283
_exptl_absorpt_correction_T_min  0.985726981993
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
CCP4 7.0.048: AIMLESS, version 0.5.32 : 29/03/17
Scaling & analysis of unmerged intensities, absorption correction using spherical harmonics
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1328
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.006
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1731
_diffrn_reflns_av_unetI/netI     0.1358
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            37013
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        24.415
_diffrn_reflns_theta_max         25.848
_diffrn_reflns_theta_min         1.253
_diffrn_ambient_temperature      298.0
_diffrn_detector                 'Photon counting pixel array'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            PILATUS_2M_S_N_24_0107_Diamond
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device       'Fixed χ 3-circle diffractometer'
_diffrn_measurement_device_type  'Fluid Film Devices'
_diffrn_measurement_method       'shutterless scans'
_diffrn_radiation_collimation    '0.3 x 1.5 Double Pinhole'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.6889
_diffrn_source                   'Diamond Light Source Beamline I19-1'
_diffrn_source_type              'Undulator, I19, DLS, RAL'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5372
_reflns_number_total             11880
_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       
'DIALS 2theta refinement, DIALS 1.8.4-g04a6c08a-release'
_computing_data_collection       'Diamond Light Source Beamline I19-1 GUI'
_computing_data_reduction        
'XIA2 0.5.487-ge624e5ac-dials-1.8 (Winter, G., 2010)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.596
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         11880
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1546
_refine_ls_R_factor_gt           0.0854
_refine_ls_restrained_S_all      0.945
_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)+(0.1218P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2218
_refine_ls_wR_factor_ref         0.2427
_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:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C11(H11), C12(H12), C14(H14),
 C15(H15), C18(H18), C20(H20), C21(H21), C23(H23), C26(H26), C29(H29), C30(H30),
  C33(H33), C34(H34), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40),
 C41(H41), C44(H44), C45(H45), C47(H47), C50(H50), C53(H53), C54(H54), C57(H57),
  C59(H59), C60(H60), C62(H62), C63(H63), C66(H66), C68(H68), C69(H69),
 C70(H70), C71(H71)
;
_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 -0.01959(18) 1.25559(7) 0.76940(5) 0.0721(4) Uani 1 1 d . . . . .
S2 S 0.34086(16) 0.87279(6) 0.54783(5) 0.0626(3) Uani 1 1 d . . . . .
S3 S 0.53425(16) 0.99610(7) 0.13092(5) 0.0624(3) Uani 1 1 d . . . . .
S4 S 0.14123(17) 0.50430(7) 0.87101(5) 0.0665(3) Uani 1 1 d . . . . .
S5 S 0.24991(16) 0.61960(6) 0.45375(5) 0.0619(3) Uani 1 1 d . . . . .
S6 S 0.54853(18) 0.23709(7) 0.22981(5) 0.0681(3) Uani 1 1 d . . . . .
O1 O 0.1379(5) 1.2929(2) 0.75977(15) 0.0888(10) Uani 1 1 d . . . . .
O2 O -0.1810(5) 1.3098(2) 0.74351(17) 0.0977(11) Uani 1 1 d . . . . .
O3 O 0.5209(4) 0.84038(19) 0.56631(14) 0.0770(9) Uani 1 1 d . . . . .
O4 O 0.2172(5) 0.81412(18) 0.56612(13) 0.0773(9) Uani 1 1 d . . . . .
O5 O 0.6876(4) 1.03576(19) 0.12056(13) 0.0767(9) Uani 1 1 d . . . . .
O6 O 0.3691(4) 1.05057(18) 0.10789(13) 0.0769(9) Uani 1 1 d . . . . .
O7 O 0.3246(4) 0.46864(19) 0.88542(14) 0.0806(9) Uani 1 1 d . . . . .
O8 O 0.0148(5) 0.44721(19) 0.89159(13) 0.0818(9) Uani 1 1 d . . . . .
O9 O 0.4037(5) 0.65921(19) 0.44068(14) 0.0776(9) Uani 1 1 d . . . . .
O10 O 0.0846(4) 0.67373(18) 0.43088(13) 0.0772(9) Uani 1 1 d . . . . .
O11 O 0.7299(5) 0.20241(19) 0.24573(14) 0.0819(9) Uani 1 1 d . . . . .
O12 O 0.4217(5) 0.1805(2) 0.25098(15) 0.0896(10) Uani 1 1 d . . . . .
C1 C -0.0615(6) 1.2050(3) 0.8461(2) 0.0717(12) Uani 1 1 d . . . . .
C2 C -0.0939(7) 1.2433(3) 0.8908(2) 0.0817(14) Uani 1 1 d . . . . .
H2 H -0.0926 1.3009 0.8825 0.098 Uiso 1 1 calc R . . . .
C3 C -0.1283(7) 1.1926(4) 0.9487(2) 0.0868(15) Uani 1 1 d . . . . .
H3 H -0.1468 1.2159 0.9799 0.104 Uiso 1 1 calc R . . . .
C4 C -0.1349(7) 1.1069(4) 0.9598(2) 0.0843(14) Uani 1 1 d . . . . .
H4 H -0.1632 1.0742 0.9983 0.101 Uiso 1 1 calc R . . . .
C5 C -0.1003(7) 1.0692(3) 0.9147(2) 0.0738(13) Uani 1 1 d . . . . .
H5 H -0.1030 1.0117 0.9231 0.089 Uiso 1 1 calc R . . . .
C6 C -0.0617(6) 1.1182(3) 0.85704(19) 0.0633(11) Uani 1 1 d . . . . .
C7 C -0.0173(6) 1.0914(2) 0.80221(18) 0.0600(10) Uani 1 1 d . . . . .
C8 C 0.0159(6) 1.1594(3) 0.75118(19) 0.0632(11) Uani 1 1 d . . . . .
C9 C 0.0672(6) 1.1486(3) 0.69618(19) 0.0666(12) Uani 1 1 d . . . . .
H9 H 0.0902 1.1948 0.6640 0.080 Uiso 1 1 calc R . . . .
C10 C 0.0847(6) 1.0674(2) 0.68871(18) 0.0602(11) Uani 1 1 d . . . . .
C11 C 0.0502(6) 1.0003(3) 0.73966(19) 0.0639(11) Uani 1 1 d . . . . .
H11 H 0.0596 0.9464 0.7359 0.077 Uiso 1 1 calc R . . . .
C12 C 0.0026(6) 1.0109(3) 0.79525(19) 0.0657(11) Uani 1 1 d . . . . .
H12 H -0.0160 0.9644 0.8279 0.079 Uiso 1 1 calc R . . . .
C13 C 0.1306(6) 1.0549(3) 0.62928(18) 0.0614(11) Uani 1 1 d . . . . .
C14 C 0.0867(6) 1.1222(3) 0.57712(19) 0.0668(12) Uani 1 1 d . . . . .
H14 H 0.0317 1.1747 0.5805 0.080 Uiso 1 1 calc R . . . .
C15 C 0.1219(6) 1.1134(3) 0.52105(19) 0.0684(12) Uani 1 1 d . . . . .
H15 H 0.0914 1.1597 0.4875 0.082 Uiso 1 1 calc R . . . .
C16 C 0.2036(6) 1.0349(2) 0.51462(18) 0.0605(11) Uani 1 1 d . . . . .
C17 C 0.2488(6) 0.9671(2) 0.56679(18) 0.0580(10) Uani 1 1 d . . . . .
C18 C 0.2171(6) 0.9754(3) 0.62336(18) 0.0621(11) Uani 1 1 d . . . . .
H18 H 0.2517 0.9298 0.6569 0.075 Uiso 1 1 calc R . . . .
C19 C 0.2492(6) 1.0114(3) 0.45896(18) 0.0626(11) Uani 1 1 d . . . . .
C20 C 0.2207(6) 1.0626(3) 0.39998(18) 0.0643(11) Uani 1 1 d . . . . .
H20 H 0.1630 1.1186 0.3918 0.077 Uiso 1 1 calc R . . . .
C21 C 0.2788(6) 1.0292(3) 0.35439(18) 0.0646(11) Uani 1 1 d . . . . .
H21 H 0.2606 1.0642 0.3154 0.078 Uiso 1 1 calc R . . . .
C22 C 0.3646(6) 0.9446(3) 0.36358(18) 0.0605(11) Uani 1 1 d . . . . .
C23 C 0.3916(6) 0.8915(3) 0.42315(18) 0.0613(11) Uani 1 1 d . . . . .
H23 H 0.4481 0.8353 0.4313 0.074 Uiso 1 1 calc R . . . .
C24 C 0.3310(6) 0.9260(3) 0.46922(18) 0.0600(10) Uani 1 1 d . . . . .
C25 C 0.4233(6) 0.9125(3) 0.31150(18) 0.0613(11) Uani 1 1 d . . . . .
C26 C 0.4592(6) 0.9679(3) 0.25500(17) 0.0595(10) Uani 1 1 d . . . . .
H26 H 0.4568 1.0251 0.2498 0.071 Uiso 1 1 calc R . . . .
C27 C 0.4983(6) 0.9367(3) 0.20707(18) 0.0592(10) Uani 1 1 d . . . . .
C28 C 0.5074(6) 0.8502(3) 0.21247(18) 0.0624(11) Uani 1 1 d . . . . .
C29 C 0.4747(7) 0.7951(3) 0.2686(2) 0.0712(12) Uani 1 1 d . . . . .
H29 H 0.4813 0.7376 0.2741 0.085 Uiso 1 1 calc R . . . .
C30 C 0.4317(6) 0.8268(3) 0.31690(19) 0.0696(12) Uani 1 1 d . . . . .
H30 H 0.4077 0.7894 0.3542 0.084 Uiso 1 1 calc R . . . .
C31 C 0.5504(6) 0.8316(3) 0.15486(19) 0.0663(11) Uani 1 1 d . . . . .
C32 C 0.5778(6) 0.9035(3) 0.10688(18) 0.0622(11) Uani 1 1 d . . . . .
C33 C 0.6227(6) 0.9016(3) 0.0496(2) 0.0726(12) Uani 1 1 d . . . . .
H33 H 0.6411 0.9505 0.0190 0.087 Uiso 1 1 calc R . . . .
C34 C 0.6400(7) 0.8227(3) 0.0389(2) 0.0765(13) Uani 1 1 d . . . . .
H34 H 0.6671 0.8192 0.0005 0.092 Uiso 1 1 calc R . . . .
C35 C 0.6164(7) 0.7509(3) 0.0855(2) 0.0787(14) Uani 1 1 d . . . . .
H35 H 0.6320 0.6990 0.0782 0.094 Uiso 1 1 calc R . . . .
C36 C 0.5700(7) 0.7542(3) 0.1431(2) 0.0744(13) Uani 1 1 d . . . . .
H36 H 0.5520 0.7052 0.1736 0.089 Uiso 1 1 calc R . . . .
C37 C 0.0653(6) 0.5987(3) 0.89245(19) 0.0624(11) Uani 1 1 d . . . . .
C38 C 0.0548(6) 0.6031(3) 0.95023(19) 0.0700(12) Uani 1 1 d . . . . .
H38 H 0.0940 0.5560 0.9823 0.084 Uiso 1 1 calc R . . . .
C39 C -0.0180(7) 0.6822(3) 0.9578(2) 0.0778(13) Uani 1 1 d . . . . .
H39 H -0.0266 0.6884 0.9957 0.093 Uiso 1 1 calc R . . . .
C40 C -0.0766(7) 0.7504(3) 0.9099(2) 0.0784(14) Uani 1 1 d . . . . .
H40 H -0.1256 0.8018 0.9163 0.094 Uiso 1 1 calc R . . . .
C41 C -0.0656(6) 0.7459(3) 0.8522(2) 0.0726(12) Uani 1 1 d . . . . .
H41 H -0.1059 0.7933 0.8205 0.087 Uiso 1 1 calc R . . . .
C42 C 0.0085(6) 0.6671(3) 0.84294(19) 0.0647(11) Uani 1 1 d . . . . .
C43 C 0.0382(6) 0.6462(3) 0.78653(18) 0.0639(11) Uani 1 1 d . . . . .
C44 C 0.0004(6) 0.6978(3) 0.7285(2) 0.0699(12) Uani 1 1 d . . . . .
H44 H -0.0533 0.7542 0.7218 0.084 Uiso 1 1 calc R . . . .
C45 C 0.0423(6) 0.6655(3) 0.68067(19) 0.0663(12) Uani 1 1 d . . . . .
H45 H 0.0140 0.7010 0.6425 0.080 Uiso 1 1 calc R . . . .
C46 C 0.1263(6) 0.5808(3) 0.68820(17) 0.0595(11) Uani 1 1 d . . . . .
C47 C 0.1625(6) 0.5278(3) 0.74668(17) 0.0618(11) Uani 1 1 d . . . . .
H47 H 0.2164 0.4714 0.7535 0.074 Uiso 1 1 calc R . . . .
C48 C 0.1172(6) 0.5603(3) 0.79384(18) 0.0606(11) Uani 1 1 d . . . . .
C49 C 0.1665(6) 0.5476(3) 0.63617(18) 0.0610(11) Uani 1 1 d . . . . .
C50 C 0.1954(6) 0.6008(2) 0.57761(17) 0.0598(10) Uani 1 1 d . . . . .
H50 H 0.1957 0.6584 0.5700 0.072 Uiso 1 1 calc R . . . .
C51 C 0.2234(6) 0.5647(2) 0.53192(17) 0.0583(10) Uani 1 1 d . . . . .
C52 C 0.2277(6) 0.4784(3) 0.54015(18) 0.0610(11) Uani 1 1 d . . . . .
C53 C 0.2040(6) 0.4263(3) 0.59838(19) 0.0686(12) Uani 1 1 d . . . . .
H53 H 0.2110 0.3682 0.6060 0.082 Uiso 1 1 calc R . . . .
C54 C 0.1703(6) 0.4605(3) 0.64465(18) 0.0650(11) Uani 1 1 d . . . . .
H54 H 0.1493 0.4250 0.6829 0.078 Uiso 1 1 calc R . . . .
C55 C 0.2623(6) 0.4546(3) 0.48472(18) 0.0603(11) Uani 1 1 d . . . . .
C56 C 0.2839(6) 0.5248(2) 0.43346(18) 0.0585(10) Uani 1 1 d . . . . .
C57 C 0.3217(6) 0.5166(3) 0.37725(18) 0.0625(11) Uani 1 1 d . . . . .
H57 H 0.3379 0.5637 0.3448 0.075 Uiso 1 1 calc R . . . .
C58 C 0.3359(6) 0.4357(3) 0.36923(18) 0.0612(11) Uani 1 1 d . . . . .
C59 C 0.3094(6) 0.3667(3) 0.42077(19) 0.0668(12) Uani 1 1 d . . . . .
H59 H 0.3151 0.3134 0.4164 0.080 Uiso 1 1 calc R . . . .
C60 C 0.2756(6) 0.3752(3) 0.47664(18) 0.0659(11) Uani 1 1 d . . . . .
H60 H 0.2615 0.3280 0.5093 0.079 Uiso 1 1 calc R . . . .
C61 C 0.3696(6) 0.4227(3) 0.30958(18) 0.0600(11) Uani 1 1 d . . . . .
C62 C 0.3165(6) 0.4892(3) 0.25719(19) 0.0659(12) Uani 1 1 d . . . . .
H62 H 0.2649 0.5423 0.2604 0.079 Uiso 1 1 calc R . . . .
C63 C 0.3383(6) 0.4785(3) 0.20178(19) 0.0686(12) Uani 1 1 d . . . . .
H63 H 0.3015 0.5239 0.1684 0.082 Uiso 1 1 calc R . . . .
C64 C 0.4158(6) 0.3994(2) 0.19528(18) 0.0606(11) Uani 1 1 d . . . . .
C65 C 0.4689(6) 0.3333(2) 0.24724(18) 0.0592(10) Uani 1 1 d . . . . .
C66 C 0.4504(6) 0.3433(3) 0.30344(19) 0.0622(11) Uani 1 1 d . . . . .
H66 H 0.4907 0.2983 0.3366 0.075 Uiso 1 1 calc R . . . .
C67 C 0.4486(6) 0.3725(3) 0.14079(18) 0.0628(11) Uani 1 1 d . . . . .
C68 C 0.4098(6) 0.4207(3) 0.0821(2) 0.0724(12) Uani 1 1 d . . . . .
H68 H 0.3561 0.4774 0.0732 0.087 Uiso 1 1 calc R . . . .
C69 C 0.4527(7) 0.3826(4) 0.0368(2) 0.0808(14) Uani 1 1 d . . . . .
H69 H 0.4274 0.4146 -0.0023 0.097 Uiso 1 1 calc R . . . .
C70 C 0.5321(7) 0.2982(3) 0.0493(2) 0.0822(14) Uani 1 1 d . . . . .
H70 H 0.5604 0.2744 0.0185 0.099 Uiso 1 1 calc R . . . .
C71 C 0.5701(7) 0.2488(3) 0.1075(2) 0.0769(13) Uani 1 1 d . . . . .
H71 H 0.6226 0.1919 0.1161 0.092 Uiso 1 1 calc R . . . .
C72 C 0.5278(6) 0.2862(3) 0.15226(19) 0.0630(11) 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 O1 1.433(4) . ?
S1 O2 1.449(4) . ?
S1 C1 1.768(5) . ?
S1 C8 1.774(4) . ?
S2 O3 1.440(3) . ?
S2 O4 1.440(3) . ?
S2 C17 1.786(4) . ?
S2 C24 1.791(4) . ?
S3 O5 1.426(3) . ?
S3 O6 1.453(3) . ?
S3 C27 1.783(4) . ?
S3 C32 1.792(4) . ?
S4 O7 1.447(3) . ?
S4 O8 1.440(3) . ?
S4 C37 1.799(4) . ?
S4 C48 1.778(4) . ?
S5 O9 1.426(3) . ?
S5 O10 1.451(3) . ?
S5 C51 1.795(4) . ?
S5 C56 1.779(4) . ?
S6 O11 1.438(4) . ?
S6 O12 1.437(4) . ?
S6 C65 1.782(4) . ?
S6 C72 1.766(5) . ?
C1 C2 1.388(6) . ?
C1 C6 1.405(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.393(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.395(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.388(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.388(6) . ?
C6 C7 1.495(6) . ?
C7 C8 1.415(6) . ?
C7 C12 1.399(6) . ?
C8 C9 1.381(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.417(6) . ?
C10 C11 1.409(6) . ?
C10 C13 1.487(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.389(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.401(6) . ?
C13 C18 1.420(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.377(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.399(6) . ?
C16 C17 1.408(6) . ?
C16 C19 1.486(6) . ?
C17 C18 1.385(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.400(6) . ?
C19 C24 1.409(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.370(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.409(6) . ?
C22 C23 1.419(6) . ?
C22 C25 1.497(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.395(6) . ?
C25 C26 1.401(6) . ?
C25 C30 1.399(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.382(5) . ?
C27 C28 1.411(6) . ?
C28 C29 1.388(6) . ?
C28 C31 1.488(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.396(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.405(6) . ?
C31 C36 1.399(6) . ?
C32 C33 1.375(6) . ?
C33 H33 0.9300 . ?
C33 C34 1.413(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.381(7) . ?
C35 H35 0.9300 . ?
C35 C36 1.389(6) . ?
C36 H36 0.9300 . ?
C37 C38 1.388(6) . ?
C37 C42 1.392(6) . ?
C38 H38 0.9300 . ?
C38 C39 1.404(6) . ?
C39 H39 0.9300 . ?
C39 C40 1.370(7) . ?
C40 H40 0.9300 . ?
C40 C41 1.386(6) . ?
C41 H41 0.9300 . ?
C41 C42 1.417(6) . ?
C42 C43 1.474(6) . ?
C43 C44 1.394(6) . ?
C43 C48 1.421(6) . ?
C44 H44 0.9300 . ?
C44 C45 1.394(6) . ?
C45 H45 0.9300 . ?
C45 C46 1.411(6) . ?
C46 C47 1.408(6) . ?
C46 C49 1.493(6) . ?
C47 H47 0.9300 . ?
C47 C48 1.382(5) . ?
C49 C50 1.412(5) . ?
C49 C54 1.413(6) . ?
C50 H50 0.9300 . ?
C50 C51 1.383(5) . ?
C51 C52 1.400(6) . ?
C52 C53 1.393(6) . ?
C52 C55 1.478(6) . ?
C53 H53 0.9300 . ?
C53 C54 1.376(6) . ?
C54 H54 0.9300 . ?
C55 C56 1.420(6) . ?
C55 C60 1.396(6) . ?
C56 C57 1.379(6) . ?
C57 H57 0.9300 . ?
C57 C58 1.420(6) . ?
C58 C59 1.420(6) . ?
C58 C61 1.488(6) . ?
C59 H59 0.9300 . ?
C59 C60 1.370(6) . ?
C60 H60 0.9300 . ?
C61 C62 1.413(6) . ?
C61 C66 1.409(5) . ?
C62 H62 0.9300 . ?
C62 C63 1.372(6) . ?
C63 H63 0.9300 . ?
C63 C64 1.402(6) . ?
C64 C65 1.403(6) . ?
C64 C67 1.484(6) . ?
C65 C66 1.385(6) . ?
C66 H66 0.9300 . ?
C67 C68 1.396(6) . ?
C67 C72 1.413(6) . ?
C68 H68 0.9300 . ?
C68 C69 1.400(6) . ?
C69 H69 0.9300 . ?
C69 C70 1.383(7) . ?
C70 H70 0.9300 . ?
C70 C71 1.388(7) . ?
C71 H71 0.9300 . ?
C71 C72 1.383(6) . ?

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
O1 S1 O2 117.4(2) . . ?
O1 S1 C1 111.3(2) . . ?
O1 S1 C8 112.4(2) . . ?
O2 S1 C1 109.5(2) . . ?
O2 S1 C8 110.2(2) . . ?
C1 S1 C8 93.6(2) . . ?
O3 S2 C17 112.2(2) . . ?
O3 S2 C24 112.2(2) . . ?
O4 S2 O3 117.0(2) . . ?
O4 S2 C17 109.64(19) . . ?
O4 S2 C24 110.0(2) . . ?
C17 S2 C24 93.47(19) . . ?
O5 S3 O6 116.31(19) . . ?
O5 S3 C27 113.5(2) . . ?
O5 S3 C32 110.7(2) . . ?
O6 S3 C27 109.57(19) . . ?
O6 S3 C32 111.3(2) . . ?
C27 S3 C32 93.20(19) . . ?
O7 S4 C37 111.9(2) . . ?
O7 S4 C48 112.5(2) . . ?
O8 S4 O7 116.6(2) . . ?
O8 S4 C37 110.4(2) . . ?
O8 S4 C48 110.1(2) . . ?
C48 S4 C37 92.93(19) . . ?
O9 S5 O10 115.91(19) . . ?
O9 S5 C51 111.8(2) . . ?
O9 S5 C56 112.2(2) . . ?
O10 S5 C51 110.73(19) . . ?
O10 S5 C56 110.5(2) . . ?
C56 S5 C51 93.51(18) . . ?
O11 S6 C65 112.5(2) . . ?
O11 S6 C72 112.6(2) . . ?
O12 S6 O11 116.7(2) . . ?
O12 S6 C65 110.1(2) . . ?
O12 S6 C72 108.7(2) . . ?
C72 S6 C65 93.75(19) . . ?
C2 C1 S1 126.6(4) . . ?
C2 C1 C6 122.7(5) . . ?
C6 C1 S1 110.7(3) . . ?
C1 C2 H2 121.0 . . ?
C1 C2 C3 117.9(5) . . ?
C3 C2 H2 121.0 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0(4) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 119.2 . . ?
C5 C4 C3 121.5(5) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 H5 120.3 . . ?
C6 C5 C4 119.4(5) . . ?
C6 C5 H5 120.3 . . ?
C1 C6 C7 112.7(4) . . ?
C5 C6 C1 118.5(4) . . ?
C5 C6 C7 128.8(4) . . ?
C8 C7 C6 112.6(4) . . ?
C12 C7 C6 129.9(4) . . ?
C12 C7 C8 117.4(4) . . ?
C7 C8 S1 110.1(3) . . ?
C9 C8 S1 127.2(3) . . ?
C9 C8 C7 122.6(4) . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.2(4) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 C13 121.2(4) . . ?
C11 C10 C9 116.8(4) . . ?
C11 C10 C13 121.9(4) . . ?
C10 C11 H11 118.5 . . ?
C12 C11 C10 123.0(4) . . ?
C12 C11 H11 118.5 . . ?
C7 C12 H12 120.0 . . ?
C11 C12 C7 120.0(4) . . ?
C11 C12 H12 120.0 . . ?
C14 C13 C10 120.2(4) . . ?
C14 C13 C18 118.1(4) . . ?
C18 C13 C10 121.8(4) . . ?
C13 C14 H14 118.7 . . ?
C15 C14 C13 122.5(4) . . ?
C15 C14 H14 118.7 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0(4) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C17 117.9(4) . . ?
C15 C16 C19 128.7(4) . . ?
C17 C16 C19 113.5(4) . . ?
C16 C17 S2 109.9(3) . . ?
C18 C17 S2 127.4(3) . . ?
C18 C17 C16 122.7(4) . . ?
C13 C18 H18 120.6 . . ?
C17 C18 C13 118.8(4) . . ?
C17 C18 H18 120.6 . . ?
C20 C19 C16 128.4(4) . . ?
C20 C19 C24 118.3(4) . . ?
C24 C19 C16 113.3(4) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 C19 119.3(4) . . ?
C21 C20 H20 120.4 . . ?
C20 C21 H21 118.3 . . ?
C20 C21 C22 123.3(4) . . ?
C22 C21 H21 118.3 . . ?
C21 C22 C23 118.1(4) . . ?
C21 C22 C25 120.3(4) . . ?
C23 C22 C25 121.7(4) . . ?
C22 C23 H23 120.9 . . ?
C24 C23 C22 118.1(4) . . ?
C24 C23 H23 120.9 . . ?
C19 C24 S2 109.7(3) . . ?
C23 C24 S2 127.4(3) . . ?
C23 C24 C19 122.9(4) . . ?
C26 C25 C22 121.3(4) . . ?
C30 C25 C22 120.7(4) . . ?
C30 C25 C26 117.9(4) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 C25 119.3(4) . . ?
C27 C26 H26 120.3 . . ?
C26 C27 S3 127.1(3) . . ?
C26 C27 C28 122.9(4) . . ?
C28 C27 S3 110.0(3) . . ?
C27 C28 C31 113.3(4) . . ?
C29 C28 C27 117.8(4) . . ?
C29 C28 C31 128.9(4) . . ?
C28 C29 H29 120.3 . . ?
C28 C29 C30 119.5(4) . . ?
C30 C29 H29 120.3 . . ?
C25 C30 H30 118.7 . . ?
C29 C30 C25 122.7(4) . . ?
C29 C30 H30 118.7 . . ?
C32 C31 C28 113.1(4) . . ?
C36 C31 C28 129.3(4) . . ?
C36 C31 C32 117.6(4) . . ?
C31 C32 S3 110.1(3) . . ?
C33 C32 S3 126.1(3) . . ?
C33 C32 C31 123.7(4) . . ?
C32 C33 H33 121.2 . . ?
C32 C33 C34 117.5(4) . . ?
C34 C33 H33 121.2 . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.8(4) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 119.1 . . ?
C34 C35 C36 121.8(4) . . ?
C36 C35 H35 119.1 . . ?
C31 C36 H36 120.2 . . ?
C35 C36 C31 119.6(4) . . ?
C35 C36 H36 120.2 . . ?
C38 C37 S4 125.6(3) . . ?
C38 C37 C42 124.0(4) . . ?
C42 C37 S4 110.3(3) . . ?
C37 C38 H38 121.7 . . ?
C37 C38 C39 116.6(4) . . ?
C39 C38 H38 121.7 . . ?
C38 C39 H39 119.7 . . ?
C40 C39 C38 120.5(4) . . ?
C40 C39 H39 119.7 . . ?
C39 C40 H40 118.6 . . ?
C39 C40 C41 122.8(4) . . ?
C41 C40 H40 118.6 . . ?
C40 C41 H41 120.9 . . ?
C40 C41 C42 118.1(4) . . ?
C42 C41 H41 120.9 . . ?
C37 C42 C41 117.9(4) . . ?
C37 C42 C43 113.3(4) . . ?
C41 C42 C43 128.8(4) . . ?
C44 C43 C42 129.6(4) . . ?
C44 C43 C48 116.8(4) . . ?
C48 C43 C42 113.6(4) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 C43 120.5(4) . . ?
C45 C44 H44 119.7 . . ?
C44 C45 H45 118.9 . . ?
C44 C45 C46 122.2(4) . . ?
C46 C45 H45 118.9 . . ?
C45 C46 C49 120.9(4) . . ?
C47 C46 C45 117.7(4) . . ?
C47 C46 C49 121.3(4) . . ?
C46 C47 H47 120.3 . . ?
C48 C47 C46 119.4(4) . . ?
C48 C47 H47 120.3 . . ?
C43 C48 S4 109.6(3) . . ?
C47 C48 S4 127.2(3) . . ?
C47 C48 C43 123.2(4) . . ?
C50 C49 C46 122.4(4) . . ?
C50 C49 C54 118.0(4) . . ?
C54 C49 C46 119.6(4) . . ?
C49 C50 H50 121.0 . . ?
C51 C50 C49 118.1(4) . . ?
C51 C50 H50 121.0 . . ?
C50 C51 S5 126.5(3) . . ?
C50 C51 C52 124.1(4) . . ?
C52 C51 S5 109.3(3) . . ?
C51 C52 C55 114.3(4) . . ?
C53 C52 C51 117.2(4) . . ?
C53 C52 C55 128.5(4) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 C52 120.2(4) . . ?
C54 C53 H53 119.9 . . ?
C49 C54 H54 118.8 . . ?
C53 C54 C49 122.4(4) . . ?
C53 C54 H54 118.8 . . ?
C56 C55 C52 112.7(4) . . ?
C60 C55 C52 129.5(4) . . ?
C60 C55 C56 117.8(4) . . ?
C55 C56 S5 109.9(3) . . ?
C57 C56 S5 127.6(3) . . ?
C57 C56 C55 122.5(4) . . ?
C56 C57 H57 120.2 . . ?
C56 C57 C58 119.6(4) . . ?
C58 C57 H57 120.2 . . ?
C57 C58 C61 122.5(4) . . ?
C59 C58 C57 117.1(4) . . ?
C59 C58 C61 120.4(4) . . ?
C58 C59 H59 118.6 . . ?
C60 C59 C58 122.9(4) . . ?
C60 C59 H59 118.6 . . ?
C55 C60 H60 119.9 . . ?
C59 C60 C55 120.2(4) . . ?
C59 C60 H60 119.9 . . ?
C62 C61 C58 120.9(4) . . ?
C66 C61 C58 121.4(4) . . ?
C66 C61 C62 117.7(4) . . ?
C61 C62 H62 118.8 . . ?
C63 C62 C61 122.5(4) . . ?
C63 C62 H62 118.8 . . ?
C62 C63 H63 119.9 . . ?
C62 C63 C64 120.3(4) . . ?
C64 C63 H63 119.9 . . ?
C63 C64 C65 117.3(4) . . ?
C63 C64 C67 129.8(4) . . ?
C65 C64 C67 112.9(4) . . ?
C64 C65 S6 110.0(3) . . ?
C66 C65 S6 126.7(3) . . ?
C66 C65 C64 123.2(4) . . ?
C61 C66 H66 120.5 . . ?
C65 C66 C61 119.0(4) . . ?
C65 C66 H66 120.5 . . ?
C68 C67 C64 128.4(4) . . ?
C68 C67 C72 118.3(4) . . ?
C72 C67 C64 113.3(4) . . ?
C67 C68 H68 120.4 . . ?
C67 C68 C69 119.1(5) . . ?
C69 C68 H68 120.4 . . ?
C68 C69 H69 119.4 . . ?
C70 C69 C68 121.2(5) . . ?
C70 C69 H69 119.4 . . ?
C69 C70 H70 119.7 . . ?
C69 C70 C71 120.7(4) . . ?
C71 C70 H70 119.7 . . ?
C70 C71 H71 120.9 . . ?
C72 C71 C70 118.3(5) . . ?
C72 C71 H71 120.9 . . ?
C67 C72 S6 109.8(3) . . ?
C71 C72 S6 127.7(4) . . ?
C71 C72 C67 122.4(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
