# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_zh025
_database_code_depnum_ccdc_archive 'CCDC 1960706'
loop_
_audit_author_name
_audit_author_address
'Brian O. Patrick'
;University of British Columbia
Canada
;
_audit_update_record             
;
2019-10-21 deposited with the CCDC.	2020-03-11 downloaded from the CCDC.
;
_audit_creation_date             2018-11-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        HMAT2SO2
_chemical_formula_moiety         'C54 H52 N2 O2 S'
_chemical_formula_sum            'C54 H52 N2 O2 S'
_chemical_formula_weight         793.03
_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'
N N 0.0061 0.0033 '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/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                   14.6045(6)
_cell_length_b                   10.5284(4)
_cell_length_c                   26.4015(11)
_cell_angle_alpha                90
_cell_angle_beta                 94.3480(10)
_cell_angle_gamma                90
_cell_volume                     4047.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9909
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.965
_exptl_absorpt_coefficient_mu    0.127
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0535 before and 0.0491 after correction. The Ratio of minimum to maximum transmission is 0.9305. 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    1.301
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       flake
_exptl_crystal_F_000             1688
_exptl_crystal_recrystallization_method 
'The material was recrystallised from DCM by slow evaporation'
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_av_unetI/netI     0.0621
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            46632
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.308
_diffrn_reflns_theta_min         1.398
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Bruker-Nonius Kappa diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6835
_reflns_number_total             10051
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     637
_refine_ls_number_reflns         10051
_refine_ls_number_restraints     1627
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0567
_refine_ls_restrained_S_all      0.932
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0635P)²+2.5738P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1249
_refine_ls_wR_factor_ref         0.1417
_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
 C35A-C34 \\sim C35-C34
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(C46A) = Uanis(C46)
Uanis(C36) = Uanis(C36A)
Uanis(C35) = Uanis(C35A)
Uanis(C40) = Uanis(C40A)
Uanis(N2A) = Uanis(N2)
Uanis(C39A) = Uanis(C39)
Uanis(C42) = Uanis(C42A)
Uanis(C47A) = Uanis(C47)
Uanis(C45) = Uanis(C45A)
4. 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
5. Others
 Sof(C46A)=Sof(C45A)=Sof(H45A)=Sof(C44A)=Sof(H44A)=Sof(C47A)=Sof(C42A)=
 Sof(C43A)=Sof(H43A)=Sof(N2A)=Sof(C40A)=Sof(C39A)=Sof(C41A)=Sof(C51A)=Sof(H51D)=
 Sof(H51E)=Sof(H51F)=Sof(C52A)=Sof(H52D)=Sof(H52E)=Sof(H52F)=Sof(C35A)=
 Sof(C36A)=Sof(H36A)=Sof(C37A)=Sof(H37A)=Sof(C38A)=Sof(H38A)=1-FVAR(1)
 Sof(N2)=Sof(C35)=Sof(C36)=Sof(H36)=Sof(C37)=Sof(H37)=Sof(C38)=Sof(H38)=
 Sof(C39)=Sof(C40)=Sof(C41)=Sof(C42)=Sof(C43)=Sof(H43)=Sof(C44)=Sof(H44)=
 Sof(C45)=Sof(H45)=Sof(C46)=Sof(C47)=Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)=
 Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H52C)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6), C9(H9), C10(H10), C11(H11), C16(H16), C17(H17), C18(H18),
 C29(H29), C33(H33), C36(H36), C37(H37), C38(H38), C43(H43), C44(H44), C45(H45),
  C45A(H45A), C44A(H44A), C43A(H43A), C36A(H36A), C37A(H37A), C38A(H38A)
6.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C49(H49A,H49B,H49C), C50(H50A,
 H50B,H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C),
 C54(H54A,H54B,H54C), C51A(H51D,H51E,H51F), C52A(H52D,H52E,H52F)
;
_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 0.50736(3) 0.59768(5) 0.25240(2) 0.00980(11) Uani 1 1 d . U . . .
O1 O 0.49601(10) 0.47991(14) 0.22457(5) 0.0151(3) Uani 1 1 d . U . . .
O2 O 0.47341(10) 0.71400(14) 0.22879(5) 0.0142(3) Uani 1 1 d . U . . .
N1 N 0.35341(11) 0.55203(16) 0.45543(6) 0.0113(3) Uani 1 1 d . U . . .
N2 N 0.9039(16) 0.6384(17) 0.3210(10) 0.0117(15) Uani 0.515(15) 1 d . U P A 1
C1 C 0.45658(13) 0.58181(19) 0.31063(7) 0.0102(4) Uani 1 1 d . U . . .
C2 C 0.43085(13) 0.46450(19) 0.32837(7) 0.0110(4) Uani 1 1 d . U . . .
H2 H 0.438520 0.390746 0.308399 0.013 Uiso 1 1 calc R . . . .
C3 C 0.39368(13) 0.45350(19) 0.37542(7) 0.0106(4) Uani 1 1 d . U . . .
C4 C 0.38688(13) 0.56203(19) 0.40620(7) 0.0099(4) Uani 1 1 d . U . . .
C5 C 0.41463(13) 0.68061(19) 0.38800(7) 0.0111(4) Uani 1 1 d . U . . .
C6 C 0.44765(13) 0.6891(2) 0.34001(7) 0.0117(4) Uani 1 1 d . U . . .
H6 H 0.464242 0.769592 0.327308 0.014 Uiso 1 1 calc R . . . .
C7 C 0.36855(14) 0.32173(19) 0.39292(7) 0.0122(4) Uani 1 1 d . U . . .
C8 C 0.30922(14) 0.3302(2) 0.43747(8) 0.0159(4) Uani 1 1 d . U . . .
C9 C 0.25959(18) 0.2231(2) 0.45005(10) 0.0285(6) Uani 1 1 d . U . . .
H9 H 0.257787 0.151620 0.428055 0.034 Uiso 1 1 calc R . . . .
C10 C 0.2131(2) 0.2181(3) 0.49344(11) 0.0426(8) Uani 1 1 d . U . . .
H10 H 0.178059 0.145248 0.500755 0.051 Uiso 1 1 calc R . . . .
C11 C 0.2182(2) 0.3201(2) 0.52604(10) 0.0341(6) Uani 1 1 d . U . . .
H11 H 0.188002 0.315666 0.556632 0.041 Uiso 1 1 calc R . . . .
C12 C 0.26630(15) 0.4294(2) 0.51535(8) 0.0174(4) Uani 1 1 d . U . . .
C13 C 0.30955(14) 0.4369(2) 0.46929(7) 0.0135(4) Uani 1 1 d . U . . .
C14 C 0.28006(14) 0.5312(2) 0.55538(7) 0.0172(5) Uani 1 1 d . U . . .
C15 C 0.29976(14) 0.6574(2) 0.53101(7) 0.0166(4) Uani 1 1 d . U . . .
C16 C 0.28508(19) 0.7679(2) 0.55780(9) 0.0301(6) Uani 1 1 d . U . . .
H16 H 0.258338 0.762225 0.589424 0.036 Uiso 1 1 calc R . . . .
C17 C 0.3081(2) 0.8855(3) 0.53989(10) 0.0349(7) Uani 1 1 d . U . . .
H17 H 0.296828 0.960339 0.558510 0.042 Uiso 1 1 calc R . . . .
C18 C 0.34815(17) 0.8921(2) 0.49418(8) 0.0231(5) Uani 1 1 d . U . . .
H18 H 0.364751 0.972807 0.481690 0.028 Uiso 1 1 calc R . . . .
C19 C 0.36486(14) 0.7845(2) 0.46593(7) 0.0141(4) Uani 1 1 d . U . . .
C20 C 0.33918(13) 0.6650(2) 0.48383(7) 0.0123(4) Uani 1 1 d . U . . .
C21 C 0.41362(15) 0.8024(2) 0.41802(8) 0.0172(4) Uani 1 1 d . U . . .
C22 C 0.45757(16) 0.2511(2) 0.41029(9) 0.0235(5) Uani 1 1 d . U . . .
H22A H 0.496228 0.243518 0.381679 0.035 Uiso 1 1 calc GR . . . .
H22B H 0.442541 0.166221 0.422406 0.035 Uiso 1 1 calc GR . . . .
H22C H 0.490681 0.298650 0.437851 0.035 Uiso 1 1 calc GR . . . .
C23 C 0.3166(2) 0.2491(3) 0.34902(8) 0.0318(6) Uani 1 1 d . U . . .
H23A H 0.258128 0.291717 0.339608 0.048 Uiso 1 1 calc GR . . . .
H23B H 0.304756 0.161939 0.359848 0.048 Uiso 1 1 calc GR . . . .
H23C H 0.353829 0.247265 0.319672 0.048 Uiso 1 1 calc GR . . . .
C24 C 0.36380(19) 0.4936(3) 0.59122(11) 0.0436(8) Uani 1 1 d . U . . .
H24A H 0.352369 0.411168 0.606811 0.065 Uiso 1 1 calc GR . . . .
H24B H 0.374062 0.558003 0.617837 0.065 Uiso 1 1 calc GR . . . .
H24C H 0.418249 0.487577 0.571821 0.065 Uiso 1 1 calc GR . . . .
C25 C 0.19682(18) 0.5412(3) 0.58709(9) 0.0316(6) Uani 1 1 d . U . . .
H25A H 0.143281 0.569656 0.565437 0.047 Uiso 1 1 calc GR . . . .
H25B H 0.209863 0.602442 0.614646 0.047 Uiso 1 1 calc GR . . . .
H25C H 0.184054 0.457826 0.601493 0.047 Uiso 1 1 calc GR . . . .
C26 C 0.51254(18) 0.8448(3) 0.43199(10) 0.0366(7) Uani 1 1 d . U . . .
H26A H 0.544053 0.780625 0.453823 0.055 Uiso 1 1 calc GR . . . .
H26B H 0.512260 0.926006 0.450128 0.055 Uiso 1 1 calc GR . . . .
H26C H 0.544663 0.854942 0.400973 0.055 Uiso 1 1 calc GR . . . .
C27 C 0.3618(2) 0.9052(2) 0.38471(9) 0.0291(6) Uani 1 1 d . U . . .
H27A H 0.395462 0.922576 0.354753 0.044 Uiso 1 1 calc GR . . . .
H27B H 0.357112 0.983385 0.404513 0.044 Uiso 1 1 calc GR . . . .
H27C H 0.300012 0.874513 0.373881 0.044 Uiso 1 1 calc GR . . . .
C28 C 0.62565(13) 0.6172(2) 0.26981(7) 0.0110(4) Uani 1 1 d . U . . .
C29 C 0.68447(14) 0.5164(2) 0.26392(7) 0.0128(4) Uani 1 1 d . U . . .
H29 H 0.660860 0.437553 0.251278 0.015 Uiso 1 1 calc R . . . .
C30 C 0.77815(14) 0.5302(2) 0.27643(7) 0.0144(4) Uani 1 1 d . U . . .
C31 C 0.81067(14) 0.6433(2) 0.29988(7) 0.0134(4) Uani 1 1 d . U . . .
C32 C 0.75295(13) 0.7507(2) 0.29950(7) 0.0116(4) Uani 1 1 d . U . . .
C33 C 0.65973(13) 0.7356(2) 0.28553(7) 0.0110(4) Uani 1 1 d . U . . .
H33 H 0.619312 0.806042 0.286722 0.013 Uiso 1 1 calc R . . . .
C34 C 0.84744(15) 0.4332(2) 0.26069(8) 0.0185(5) Uani 1 1 d D U . . .
C35 C 0.9207(16) 0.4101(16) 0.3037(8) 0.0163(15) Uani 0.515(15) 1 d D U P A 1
C36 C 0.9579(13) 0.2925(13) 0.3129(7) 0.0176(15) Uani 0.515(15) 1 d . U P A 1
H36 H 0.935754 0.220281 0.294247 0.021 Uiso 0.515(15) 1 calc R . P A 1
C37 C 1.0287(12) 0.2822(13) 0.3502(6) 0.022(2) Uani 0.515(15) 1 d . U P A 1
H37 H 1.055110 0.201593 0.358241 0.026 Uiso 0.515(15) 1 calc R . P A 1
C38 C 1.0603(10) 0.3862(11) 0.3753(5) 0.018(2) Uani 0.515(15) 1 d . U P A 1
H38 H 1.111139 0.377373 0.399637 0.022 Uiso 0.515(15) 1 calc R . P A 1
C39 C 1.0214(13) 0.5085(13) 0.3670(7) 0.0166(14) Uani 0.515(15) 1 d . U P A 1
C40 C 0.9505(16) 0.5191(15) 0.3304(10) 0.0144(14) Uani 0.515(15) 1 d . U P A 1
C41 C 1.0631(10) 0.6197(11) 0.3969(6) 0.0187(19) Uani 0.515(15) 1 d . U P A 1
C42 C 1.0076(11) 0.7396(13) 0.3860(6) 0.0168(15) Uani 0.515(15) 1 d . U P A 1
C43 C 1.0353(10) 0.8471(12) 0.4142(6) 0.025(2) Uani 0.515(15) 1 d . U P A 1
H43 H 1.088923 0.841875 0.436859 0.031 Uiso 0.515(15) 1 calc R . P A 1
C44 C 0.9880(9) 0.9600(13) 0.4104(6) 0.027(2) Uani 0.515(15) 1 d . U P A 1
H44 H 1.007837 1.032080 0.429944 0.033 Uiso 0.515(15) 1 calc R . P A 1
C45 C 0.9097(11) 0.9642(15) 0.3767(8) 0.0202(16) Uani 0.515(15) 1 d . U P A 1
H45 H 0.875668 1.041047 0.373749 0.024 Uiso 0.515(15) 1 calc R . P A 1
C46 C 0.8789(15) 0.8592(16) 0.3469(10) 0.0132(15) Uani 0.515(15) 1 d . U P A 1
C47 C 0.9319(13) 0.7468(15) 0.3509(8) 0.0118(15) Uani 0.515(15) 1 d . U P A 1
C48 C 0.79585(14) 0.8813(2) 0.30733(8) 0.0153(4) Uani 1 1 d . U . . .
C49 C 0.80236(17) 0.3068(2) 0.24577(9) 0.0263(5) Uani 1 1 d . U . . .
H49A H 0.772870 0.271770 0.274832 0.039 Uiso 1 1 calc GR . . . .
H49B H 0.849128 0.247333 0.235487 0.039 Uiso 1 1 calc GR . . . .
H49C H 0.756092 0.319984 0.217394 0.039 Uiso 1 1 calc GR . . . .
C50 C 0.89218(16) 0.4876(2) 0.21370(8) 0.0243(5) Uani 1 1 d . U . . .
H50A H 0.844768 0.500464 0.185878 0.036 Uiso 1 1 calc GR . . . .
H50B H 0.938228 0.427625 0.202951 0.036 Uiso 1 1 calc GR . . . .
H50C H 0.921747 0.568932 0.222661 0.036 Uiso 1 1 calc GR . . . .
C51 C 1.0656(14) 0.5925(18) 0.4543(6) 0.024(3) Uani 0.515(15) 1 d . U P A 1
H51A H 1.002741 0.590672 0.464936 0.036 Uiso 0.515(15) 1 calc GR . P A 1
H51B H 1.100507 0.659389 0.472957 0.036 Uiso 0.515(15) 1 calc GR . P A 1
H51C H 1.095032 0.510188 0.461545 0.036 Uiso 0.515(15) 1 calc GR . P A 1
C52 C 1.1617(9) 0.6395(13) 0.3811(6) 0.028(2) Uani 0.515(15) 1 d . U P A 1
H52A H 1.196756 0.560616 0.386549 0.042 Uiso 0.515(15) 1 calc GR . P A 1
H52B H 1.191519 0.707504 0.401650 0.042 Uiso 0.515(15) 1 calc GR . P A 1
H52C H 1.159581 0.662884 0.345109 0.042 Uiso 0.515(15) 1 calc GR . P A 1
C53 C 0.72556(16) 0.9815(2) 0.32014(11) 0.0309(6) Uani 1 1 d . U . . .
H53A H 0.676795 0.986270 0.292583 0.046 Uiso 1 1 calc GR . . . .
H53B H 0.755874 1.064352 0.324220 0.046 Uiso 1 1 calc GR . . . .
H53C H 0.698926 0.958326 0.351829 0.046 Uiso 1 1 calc GR . . . .
C54 C 0.83616(17) 0.9217(2) 0.25705(8) 0.0234(5) Uani 1 1 d . U . . .
H54A H 0.877990 0.855636 0.246510 0.035 Uiso 1 1 calc GR . . . .
H54B H 0.869835 1.001715 0.262309 0.035 Uiso 1 1 calc GR . . . .
H54C H 0.786094 0.933296 0.230577 0.035 Uiso 1 1 calc GR . . . .
C46A C 0.8719(16) 0.8826(17) 0.3489(10) 0.0132(15) Uani 0.485(15) 1 d . U P A 2
C45A C 0.8925(12) 0.9870(16) 0.3783(8) 0.0202(16) Uani 0.485(15) 1 d . U P A 2
H45A H 0.855647 1.061225 0.374095 0.024 Uiso 0.485(15) 1 calc R . P A 2
C44A C 0.9665(10) 0.9851(14) 0.4140(7) 0.028(2) Uani 0.485(15) 1 d . U P A 2
H44A H 0.980816 1.058107 0.434200 0.033 Uiso 0.485(15) 1 calc R . P A 2
C47A C 0.9221(14) 0.7697(16) 0.3559(8) 0.0118(15) Uani 0.485(15) 1 d . U P A 2
C42A C 0.9991(11) 0.7671(13) 0.3928(7) 0.0168(15) Uani 0.485(15) 1 d . U P A 2
C43A C 1.0192(10) 0.8786(13) 0.4203(6) 0.025(2) Uani 0.485(15) 1 d . U P A 2
H43A H 1.071250 0.880038 0.444177 0.030 Uiso 0.485(15) 1 calc R . P A 2
N2A N 0.8994(17) 0.6598(18) 0.3246(11) 0.0117(15) Uani 0.485(15) 1 d . U P A 2
C40A C 0.9487(18) 0.5437(16) 0.3337(10) 0.0144(14) Uani 0.485(15) 1 d . U P A 2
C39A C 1.0237(13) 0.5371(13) 0.3724(8) 0.0166(14) Uani 0.485(15) 1 d . U P A 2
C41A C 1.0575(10) 0.6509(12) 0.4034(6) 0.0181(19) Uani 0.485(15) 1 d . U P A 2
C51A C 1.0558(15) 0.6187(19) 0.4615(6) 0.026(3) Uani 0.485(15) 1 d . U P A 2
H51D H 1.073993 0.693864 0.481716 0.039 Uiso 0.485(15) 1 calc GR . P A 2
H51E H 1.098805 0.549170 0.470208 0.039 Uiso 0.485(15) 1 calc GR . P A 2
H51F H 0.993696 0.592909 0.468764 0.039 Uiso 0.485(15) 1 calc GR . P A 2
C52A C 1.1575(10) 0.6775(15) 0.3914(6) 0.030(3) Uani 0.485(15) 1 d . U P A 2
H52D H 1.158787 0.702058 0.355646 0.045 Uiso 0.485(15) 1 calc GR . P A 2
H52E H 1.194506 0.600766 0.397818 0.045 Uiso 0.485(15) 1 calc GR . P A 2
H52F H 1.182635 0.746616 0.413086 0.045 Uiso 0.485(15) 1 calc GR . P A 2
C35A C 0.9211(17) 0.4341(17) 0.3049(9) 0.0163(15) Uani 0.485(15) 1 d D U P A 2
C36A C 0.9666(14) 0.3197(14) 0.3199(7) 0.0176(15) Uani 0.485(15) 1 d . U P A 2
H36A H 0.947704 0.243752 0.302636 0.021 Uiso 0.485(15) 1 calc R . P A 2
C37A C 1.0375(12) 0.3115(14) 0.3585(6) 0.023(3) Uani 0.485(15) 1 d . U P A 2
H37A H 1.065490 0.232239 0.367237 0.028 Uiso 0.485(15) 1 calc R . P A 2
C38A C 1.0658(11) 0.4209(12) 0.3834(6) 0.019(2) Uani 0.485(15) 1 d . U P A 2
H38A H 1.115391 0.417052 0.408839 0.023 Uiso 0.485(15) 1 calc R . 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
S1 O1 1.4445(15) . ?
S1 O2 1.4447(15) . ?
S1 C1 1.7648(19) . ?
S1 C28 1.766(2) . ?
N1 C4 1.427(2) . ?
N1 C13 1.432(3) . ?
N1 C20 1.430(3) . ?
N2 C31 1.43(2) . ?
N2 C40 1.441(15) . ?
N2 C47 1.430(15) . ?
C1 C2 1.383(3) . ?
C1 C6 1.382(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.398(3) . ?
C3 C4 1.410(3) . ?
C3 C7 1.516(3) . ?
C4 C5 1.408(3) . ?
C5 C6 1.392(3) . ?
C5 C21 1.508(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.516(3) . ?
C7 C22 1.537(3) . ?
C7 C23 1.540(3) . ?
C8 C9 1.394(3) . ?
C8 C13 1.403(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.376(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.374(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.389(3) . ?
C12 C13 1.414(3) . ?
C12 C14 1.508(3) . ?
C14 C15 1.512(3) . ?
C14 C24 1.541(3) . ?
C14 C25 1.531(3) . ?
C15 C16 1.387(3) . ?
C15 C20 1.414(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.376(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.382(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.388(3) . ?
C19 C20 1.405(3) . ?
C19 C21 1.510(3) . ?
C21 C26 1.530(3) . ?
C21 C27 1.555(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.381(3) . ?
C28 C33 1.394(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.390(3) . ?
C30 C31 1.408(3) . ?
C30 C34 1.517(3) . ?
C31 C32 1.410(3) . ?
C31 N2A 1.42(2) . ?
C32 C33 1.392(3) . ?
C32 C48 1.518(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.521(6) . ?
C34 C49 1.524(3) . ?
C34 C50 1.554(3) . ?
C34 C35A 1.525(6) . ?
C35 C36 1.367(15) . ?
C35 C40 1.399(14) . ?
C36 H36 0.9500 . ?
C36 C37 1.376(16) . ?
C37 H37 0.9500 . ?
C37 C38 1.342(10) . ?
C38 H38 0.9500 . ?
C38 C39 1.417(13) . ?
C39 C40 1.37(2) . ?
C39 C41 1.514(12) . ?
C41 C42 1.516(12) . ?
C41 C51 1.541(19) . ?
C41 C52 1.543(19) . ?
C42 C43 1.398(12) . ?
C42 C47 1.39(2) . ?
C43 H43 0.9500 . ?
C43 C44 1.375(10) . ?
C44 H44 0.9500 . ?
C44 C45 1.396(15) . ?
C45 H45 0.9500 . ?
C45 C46 1.411(18) . ?
C46 C47 1.414(12) . ?
C46 C48 1.556(19) . ?
C48 C53 1.528(3) . ?
C48 C54 1.552(3) . ?
C48 C46A 1.50(2) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C46A C45A 1.366(18) . ?
C46A C47A 1.401(14) . ?
C45A H45A 0.9500 . ?
C45A C44A 1.381(17) . ?
C44A H44A 0.9500 . ?
C44A C43A 1.363(10) . ?
C47A C42A 1.43(2) . ?
C47A N2A 1.446(16) . ?
C42A C43A 1.400(12) . ?
C42A C41A 1.504(13) . ?
C43A H43A 0.9500 . ?
N2A C40A 1.429(16) . ?
C40A C39A 1.44(2) . ?
C40A C35A 1.424(15) . ?
C39A C41A 1.513(12) . ?
C39A C38A 1.389(14) . ?
C41A C51A 1.57(2) . ?
C41A C52A 1.544(19) . ?
C51A H51D 0.9800 . ?
C51A H51E 0.9800 . ?
C51A H51F 0.9800 . ?
C52A H52D 0.9800 . ?
C52A H52E 0.9800 . ?
C52A H52F 0.9800 . ?
C35A C36A 1.418(16) . ?
C36A H36A 0.9500 . ?
C36A C37A 1.400(16) . ?
C37A H37A 0.9500 . ?
C37A C38A 1.375(10) . ?
C38A H38A 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
O1 S1 O2 119.06(8) . . ?
O1 S1 C1 108.80(9) . . ?
O1 S1 C28 107.74(9) . . ?
O2 S1 C1 107.63(9) . . ?
O2 S1 C28 108.10(9) . . ?
C1 S1 C28 104.58(9) . . ?
C4 N1 C13 119.08(16) . . ?
C4 N1 C20 119.32(16) . . ?
C20 N1 C13 119.01(16) . . ?
C31 N2 C40 121.4(15) . . ?
C47 N2 C31 114.2(12) . . ?
C47 N2 C40 119.3(15) . . ?
C2 C1 S1 121.49(15) . . ?
C6 C1 S1 118.40(15) . . ?
C6 C1 C2 120.01(17) . . ?
C1 C2 H2 119.7 . . ?
C1 C2 C3 120.58(18) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 C4 119.62(18) . . ?
C2 C3 C7 117.77(17) . . ?
C4 C3 C7 122.45(17) . . ?
C3 C4 N1 120.61(17) . . ?
C5 C4 N1 120.24(17) . . ?
C5 C4 C3 119.15(17) . . ?
C4 C5 C21 124.05(17) . . ?
C6 C5 C4 119.71(18) . . ?
C6 C5 C21 116.22(18) . . ?
C1 C6 C5 120.84(19) . . ?
C1 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C3 C7 C22 108.34(17) . . ?
C3 C7 C23 110.01(16) . . ?
C8 C7 C3 110.42(17) . . ?
C8 C7 C22 108.49(16) . . ?
C8 C7 C23 109.58(18) . . ?
C22 C7 C23 110.0(2) . . ?
C9 C8 C7 118.43(19) . . ?
C9 C8 C13 118.89(19) . . ?
C13 C8 C7 122.37(18) . . ?
C8 C9 H9 119.1 . . ?
C10 C9 C8 121.9(2) . . ?
C10 C9 H9 119.1 . . ?
C9 C10 H10 120.5 . . ?
C11 C10 C9 119.0(2) . . ?
C11 C10 H10 120.5 . . ?
C10 C11 H11 119.2 . . ?
C10 C11 C12 121.6(2) . . ?
C12 C11 H11 119.2 . . ?
C11 C12 C13 119.1(2) . . ?
C11 C12 C14 119.31(19) . . ?
C13 C12 C14 121.22(19) . . ?
C8 C13 N1 120.44(17) . . ?
C8 C13 C12 119.26(19) . . ?
C12 C13 N1 120.30(18) . . ?
C12 C14 C15 110.23(16) . . ?
C12 C14 C24 107.7(2) . . ?
C12 C14 C25 111.26(19) . . ?
C15 C14 C24 108.63(19) . . ?
C15 C14 C25 110.9(2) . . ?
C25 C14 C24 107.9(2) . . ?
C16 C15 C14 118.54(18) . . ?
C16 C15 C20 119.4(2) . . ?
C20 C15 C14 121.89(19) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 C15 121.9(2) . . ?
C17 C16 H16 119.1 . . ?
C16 C17 H17 120.8 . . ?
C16 C17 C18 118.4(2) . . ?
C18 C17 H17 120.8 . . ?
C17 C18 H18 118.9 . . ?
C17 C18 C19 122.1(2) . . ?
C19 C18 H18 118.9 . . ?
C18 C19 C20 119.18(19) . . ?
C18 C19 C21 117.50(19) . . ?
C20 C19 C21 123.27(18) . . ?
C15 C20 N1 119.98(18) . . ?
C19 C20 N1 121.04(17) . . ?
C19 C20 C15 118.98(19) . . ?
C5 C21 C19 110.99(17) . . ?
C5 C21 C26 109.14(19) . . ?
C5 C21 C27 108.57(17) . . ?
C19 C21 C26 109.34(18) . . ?
C19 C21 C27 108.68(18) . . ?
C26 C21 C27 110.1(2) . . ?
C7 C22 H22A 109.5 . . ?
C7 C22 H22B 109.5 . . ?
C7 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C7 C23 H23A 109.5 . . ?
C7 C23 H23B 109.5 . . ?
C7 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C14 C24 H24A 109.5 . . ?
C14 C24 H24B 109.5 . . ?
C14 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C14 C25 H25A 109.5 . . ?
C14 C25 H25B 109.5 . . ?
C14 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C21 C27 H27A 109.5 . . ?
C21 C27 H27B 109.5 . . ?
C21 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 S1 119.07(16) . . ?
C29 C28 C33 120.61(18) . . ?
C33 C28 S1 120.13(15) . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.18(19) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 C31 119.03(19) . . ?
C29 C30 C34 121.99(19) . . ?
C31 C30 C34 118.66(19) . . ?
C30 C31 N2 114.8(6) . . ?
C30 C31 C32 119.59(18) . . ?
C30 C31 N2A 124.9(7) . . ?
C32 C31 N2 125.6(6) . . ?
C32 C31 N2A 115.5(7) . . ?
C31 C32 C48 119.01(18) . . ?
C33 C32 C31 118.81(19) . . ?
C33 C32 C48 121.66(19) . . ?
C28 C33 H33 120.0 . . ?
C32 C33 C28 120.08(19) . . ?
C32 C33 H33 120.0 . . ?
C30 C34 C35 110.5(9) . . ?
C30 C34 C49 111.99(19) . . ?
C30 C34 C50 107.49(17) . . ?
C30 C34 C35A 103.5(10) . . ?
C35 C34 C49 108.6(7) . . ?
C35 C34 C50 109.9(12) . . ?
C49 C34 C50 108.35(19) . . ?
C49 C34 C35A 118.0(8) . . ?
C35A C34 C50 107.0(13) . . ?
C36 C35 C34 121.8(11) . . ?
C36 C35 C40 123.3(10) . . ?
C40 C35 C34 114.8(12) . . ?
C35 C36 H36 121.1 . . ?
C35 C36 C37 117.7(9) . . ?
C37 C36 H36 121.1 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 120.0(11) . . ?
C38 C37 H37 120.0 . . ?
C37 C38 H38 118.4 . . ?
C37 C38 C39 123.1(11) . . ?
C39 C38 H38 118.4 . . ?
C38 C39 C41 118.9(11) . . ?
C40 C39 C38 117.1(10) . . ?
C40 C39 C41 123.9(11) . . ?
C35 C40 N2 120.3(15) . . ?
C39 C40 N2 121.1(13) . . ?
C39 C40 C35 118.6(12) . . ?
C39 C41 C42 110.9(10) . . ?
C39 C41 C51 110.3(12) . . ?
C39 C41 C52 108.1(10) . . ?
C42 C41 C51 108.3(11) . . ?
C42 C41 C52 109.5(11) . . ?
C51 C41 C52 109.8(12) . . ?
C43 C42 C41 116.4(11) . . ?
C47 C42 C41 124.0(10) . . ?
C47 C42 C43 119.6(10) . . ?
C42 C43 H43 118.7 . . ?
C44 C43 C42 122.6(11) . . ?
C44 C43 H43 118.7 . . ?
C43 C44 H44 121.4 . . ?
C43 C44 C45 117.2(11) . . ?
C45 C44 H44 121.4 . . ?
C44 C45 H45 118.6 . . ?
C44 C45 C46 122.9(11) . . ?
C46 C45 H45 118.6 . . ?
C45 C46 C47 117.6(14) . . ?
C45 C46 C48 117.2(11) . . ?
C47 C46 C48 124.8(13) . . ?
C42 C47 N2 120.3(12) . . ?
C42 C47 C46 120.0(12) . . ?
C46 C47 N2 119.7(14) . . ?
C32 C48 C46 104.4(7) . . ?
C32 C48 C53 112.23(18) . . ?
C32 C48 C54 108.12(17) . . ?
C53 C48 C46 117.2(7) . . ?
C53 C48 C54 107.74(19) . . ?
C54 C48 C46 106.7(11) . . ?
C46A C48 C32 112.5(8) . . ?
C46A C48 C53 107.7(8) . . ?
C46A C48 C54 108.3(12) . . ?
C34 C49 H49A 109.5 . . ?
C34 C49 H49B 109.5 . . ?
C34 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C34 C50 H50A 109.5 . . ?
C34 C50 H50B 109.5 . . ?
C34 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C41 C51 H51A 109.5 . . ?
C41 C51 H51B 109.5 . . ?
C41 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C41 C52 H52A 109.5 . . ?
C41 C52 H52B 109.5 . . ?
C41 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C48 C53 H53A 109.5 . . ?
C48 C53 H53B 109.5 . . ?
C48 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C48 C54 H54A 109.5 . . ?
C48 C54 H54B 109.5 . . ?
C48 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C45A C46A C48 122.8(12) . . ?
C45A C46A C47A 121.2(15) . . ?
C47A C46A C48 116.1(13) . . ?
C46A C45A H45A 119.9 . . ?
C46A C45A C44A 120.2(12) . . ?
C44A C45A H45A 119.9 . . ?
C45A C44A H44A 119.9 . . ?
C43A C44A C45A 120.1(12) . . ?
C43A C44A H44A 119.9 . . ?
C46A C47A C42A 118.9(13) . . ?
C46A C47A N2A 120.5(15) . . ?
C42A C47A N2A 120.5(12) . . ?
C47A C42A C41A 123.2(10) . . ?
C43A C42A C47A 117.4(11) . . ?
C43A C42A C41A 119.4(12) . . ?
C44A C43A C42A 122.1(12) . . ?
C44A C43A H43A 118.9 . . ?
C42A C43A H43A 118.9 . . ?
C31 N2A C47A 121.6(14) . . ?
C31 N2A C40A 113.8(14) . . ?
C40A N2A C47A 119.8(16) . . ?
N2A C40A C39A 120.5(13) . . ?
C35A C40A N2A 119.0(16) . . ?
C35A C40A C39A 120.6(12) . . ?
C40A C39A C41A 122.9(12) . . ?
C38A C39A C40A 119.5(10) . . ?
C38A C39A C41A 117.6(12) . . ?
C42A C41A C39A 112.7(11) . . ?
C42A C41A C51A 107.9(11) . . ?
C42A C41A C52A 110.2(11) . . ?
C39A C41A C51A 109.2(12) . . ?
C39A C41A C52A 107.9(11) . . ?
C52A C41A C51A 108.9(13) . . ?
C41A C51A H51D 109.5 . . ?
C41A C51A H51E 109.5 . . ?
C41A C51A H51F 109.5 . . ?
H51D C51A H51E 109.5 . . ?
H51D C51A H51F 109.5 . . ?
H51E C51A H51F 109.5 . . ?
C41A C52A H52D 109.5 . . ?
C41A C52A H52E 109.5 . . ?
C41A C52A H52F 109.5 . . ?
H52D C52A H52E 109.5 . . ?
H52D C52A H52F 109.5 . . ?
H52E C52A H52F 109.5 . . ?
C40A C35A C34 124.6(13) . . ?
C36A C35A C34 119.8(12) . . ?
C36A C35A C40A 115.6(10) . . ?
C35A C36A H36A 117.9 . . ?
C37A C36A C35A 124.1(9) . . ?
C37A C36A H36A 117.9 . . ?
C36A C37A H37A 120.8 . . ?
C38A C37A C36A 118.4(12) . . ?
C38A C37A H37A 120.8 . . ?
C39A C38A H38A 119.2 . . ?
C37A C38A C39A 121.7(11) . . ?
C37A C38A H38A 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
S1 C1 C2 C3 177.76(15) . . . . ?
S1 C1 C6 C5 -175.03(15) . . . . ?
S1 C28 C29 C30 178.76(14) . . . . ?
S1 C28 C33 C32 179.68(14) . . . . ?
O1 S1 C1 C2 13.03(18) . . . . ?
O1 S1 C1 C6 -170.69(15) . . . . ?
O1 S1 C28 C29 -11.33(17) . . . . ?
O1 S1 C28 C33 163.76(15) . . . . ?
O2 S1 C1 C2 143.32(16) . . . . ?
O2 S1 C1 C6 -40.40(17) . . . . ?
O2 S1 C28 C29 -141.21(15) . . . . ?
O2 S1 C28 C33 33.89(17) . . . . ?
N1 C4 C5 C6 179.65(18) . . . . ?
N1 C4 C5 C21 1.4(3) . . . . ?
N2 C31 C32 C33 -169.1(15) . . . . ?
N2 C31 C32 C48 19.1(15) . . . . ?
C1 S1 C28 C29 104.32(16) . . . . ?
C1 S1 C28 C33 -80.59(17) . . . . ?
C1 C2 C3 C4 -3.4(3) . . . . ?
C1 C2 C3 C7 -178.94(17) . . . . ?
C2 C1 C6 C5 1.3(3) . . . . ?
C2 C3 C4 N1 -176.87(17) . . . . ?
C2 C3 C4 C5 2.4(3) . . . . ?
C2 C3 C7 C8 -166.38(17) . . . . ?
C2 C3 C7 C22 74.9(2) . . . . ?
C2 C3 C7 C23 -45.3(2) . . . . ?
C3 C4 C5 C6 0.4(3) . . . . ?
C3 C4 C5 C21 -177.87(18) . . . . ?
C3 C7 C8 C9 163.1(2) . . . . ?
C3 C7 C8 C13 -23.3(3) . . . . ?
C4 N1 C13 C8 7.6(3) . . . . ?
C4 N1 C13 C12 -172.62(18) . . . . ?
C4 N1 C20 C15 175.37(18) . . . . ?
C4 N1 C20 C19 -5.4(3) . . . . ?
C4 C3 C7 C8 18.2(3) . . . . ?
C4 C3 C7 C22 -100.5(2) . . . . ?
C4 C3 C7 C23 139.2(2) . . . . ?
C4 C5 C6 C1 -2.3(3) . . . . ?
C4 C5 C21 C19 -9.3(3) . . . . ?
C4 C5 C21 C26 111.2(2) . . . . ?
C4 C5 C21 C27 -128.7(2) . . . . ?
C6 C1 C2 C3 1.5(3) . . . . ?
C6 C5 C21 C19 172.34(17) . . . . ?
C6 C5 C21 C26 -67.1(2) . . . . ?
C6 C5 C21 C27 52.9(2) . . . . ?
C7 C3 C4 N1 -1.5(3) . . . . ?
C7 C3 C4 C5 177.72(17) . . . . ?
C7 C8 C9 C10 172.0(3) . . . . ?
C7 C8 C13 N1 11.6(3) . . . . ?
C7 C8 C13 C12 -168.20(19) . . . . ?
C8 C9 C10 C11 -2.0(5) . . . . ?
C9 C8 C13 N1 -174.8(2) . . . . ?
C9 C8 C13 C12 5.4(3) . . . . ?
C9 C10 C11 C12 2.3(5) . . . . ?
C10 C11 C12 C13 1.3(4) . . . . ?
C10 C11 C12 C14 -172.1(3) . . . . ?
C11 C12 C13 N1 175.0(2) . . . . ?
C11 C12 C13 C8 -5.2(3) . . . . ?
C11 C12 C14 C15 -158.3(2) . . . . ?
C11 C12 C14 C24 83.3(3) . . . . ?
C11 C12 C14 C25 -34.8(3) . . . . ?
C12 C14 C15 C16 159.3(2) . . . . ?
C12 C14 C15 C20 -25.7(3) . . . . ?
C13 N1 C4 C3 -12.6(3) . . . . ?
C13 N1 C4 C5 168.20(17) . . . . ?
C13 N1 C20 C15 13.7(3) . . . . ?
C13 N1 C20 C19 -167.06(18) . . . . ?
C13 C8 C9 C10 -1.8(4) . . . . ?
C13 C12 C14 C15 28.4(3) . . . . ?
C13 C12 C14 C24 -89.9(2) . . . . ?
C13 C12 C14 C25 151.9(2) . . . . ?
C14 C12 C13 N1 -11.7(3) . . . . ?
C14 C12 C13 C8 168.09(19) . . . . ?
C14 C15 C16 C17 174.8(2) . . . . ?
C14 C15 C20 N1 6.0(3) . . . . ?
C14 C15 C20 C19 -173.19(18) . . . . ?
C15 C16 C17 C18 -0.9(4) . . . . ?
C16 C15 C20 N1 -179.0(2) . . . . ?
C16 C15 C20 C19 1.7(3) . . . . ?
C16 C17 C18 C19 0.5(4) . . . . ?
C17 C18 C19 C20 1.0(4) . . . . ?
C17 C18 C19 C21 -176.7(2) . . . . ?
C18 C19 C20 N1 178.72(19) . . . . ?
C18 C19 C20 C15 -2.1(3) . . . . ?
C18 C19 C21 C5 -171.97(19) . . . . ?
C18 C19 C21 C26 67.6(3) . . . . ?
C18 C19 C21 C27 -52.6(3) . . . . ?
C20 N1 C4 C3 -174.19(17) . . . . ?
C20 N1 C4 C5 6.6(3) . . . . ?
C20 N1 C13 C8 169.27(18) . . . . ?
C20 N1 C13 C12 -10.9(3) . . . . ?
C20 C15 C16 C17 -0.3(4) . . . . ?
C20 C19 C21 C5 10.5(3) . . . . ?
C20 C19 C21 C26 -110.0(2) . . . . ?
C20 C19 C21 C27 129.8(2) . . . . ?
C21 C5 C6 C1 176.14(18) . . . . ?
C21 C19 C20 N1 -3.8(3) . . . . ?
C21 C19 C20 C15 175.45(19) . . . . ?
C22 C7 C8 C9 -78.3(3) . . . . ?
C22 C7 C8 C13 95.3(2) . . . . ?
C23 C7 C8 C9 41.8(3) . . . . ?
C23 C7 C8 C13 -144.6(2) . . . . ?
C24 C14 C15 C16 -82.8(3) . . . . ?
C24 C14 C15 C20 92.1(3) . . . . ?
C25 C14 C15 C16 35.6(3) . . . . ?
C25 C14 C15 C20 -149.4(2) . . . . ?
C28 S1 C1 C2 -101.87(17) . . . . ?
C28 S1 C1 C6 74.41(17) . . . . ?
C28 C29 C30 C31 6.4(3) . . . . ?
C28 C29 C30 C34 -167.06(18) . . . . ?
C29 C28 C33 C32 -5.3(3) . . . . ?
C29 C30 C31 N2 167.2(13) . . . . ?
C29 C30 C31 C32 -14.8(3) . . . . ?
C29 C30 C31 N2A 165.4(16) . . . . ?
C29 C30 C34 C35 -139.0(11) . . . . ?
C29 C30 C34 C49 -17.8(3) . . . . ?
C29 C30 C34 C50 101.0(2) . . . . ?
C29 C30 C34 C35A -145.9(12) . . . . ?
C30 C31 C32 C33 13.2(3) . . . . ?
C30 C31 C32 C48 -158.63(18) . . . . ?
C30 C31 N2A C47A -168.1(15) . . . . ?
C30 C31 N2A C40A -13(3) . . . . ?
C30 C34 C35 C36 144(2) . . . . ?
C30 C34 C35 C40 -40(2) . . . . ?
C30 C34 C35A C40A -35(3) . . . . ?
C30 C34 C35A C36A 145(2) . . . . ?
C31 N2 C40 C35 23(3) . . . . ?
C31 N2 C40 C39 -154(3) . . . . ?
C31 N2 C47 C42 160(2) . . . . ?
C31 N2 C47 C46 -16(3) . . . . ?
C31 C30 C34 C35 47.5(11) . . . . ?
C31 C30 C34 C49 168.70(18) . . . . ?
C31 C30 C34 C50 -72.4(2) . . . . ?
C31 C30 C34 C35A 40.6(12) . . . . ?
C31 C32 C33 C28 -3.2(3) . . . . ?
C31 C32 C48 C46 -36.6(10) . . . . ?
C31 C32 C48 C53 -164.54(19) . . . . ?
C31 C32 C48 C54 76.8(2) . . . . ?
C31 C32 C48 C46A -42.8(12) . . . . ?
C31 N2A C40A C39A -159(3) . . . . ?
C31 N2A C40A C35A 20(3) . . . . ?
C32 C31 N2A C47A 12(3) . . . . ?
C32 C31 N2A C40A 167.5(16) . . . . ?
C32 C48 C46A C45A -150(2) . . . . ?
C32 C48 C46A C47A 31(2) . . . . ?
C33 C28 C29 C30 3.7(3) . . . . ?
C33 C32 C48 C46 151.8(10) . . . . ?
C33 C32 C48 C53 23.8(3) . . . . ?
C33 C32 C48 C54 -94.8(2) . . . . ?
C33 C32 C48 C46A 145.6(12) . . . . ?
C34 C30 C31 N2 -19.1(14) . . . . ?
C34 C30 C31 C32 158.81(18) . . . . ?
C34 C30 C31 N2A -21.0(16) . . . . ?
C34 C35 C36 C37 175(2) . . . . ?
C34 C35 C40 N2 8(3) . . . . ?
C34 C35 C40 C39 -175(2) . . . . ?
C34 C35A C36A C37A 177(2) . . . . ?
C35 C36 C37 C38 -2(3) . . . . ?
C36 C35 C40 N2 -176(3) . . . . ?
C36 C35 C40 C39 1(4) . . . . ?
C36 C37 C38 C39 3(2) . . . . ?
C37 C38 C39 C40 -2(3) . . . . ?
C37 C38 C39 C41 -179.2(14) . . . . ?
C38 C39 C40 N2 177(2) . . . . ?
C38 C39 C40 C35 0(3) . . . . ?
C38 C39 C41 C42 -175.4(15) . . . . ?
C38 C39 C41 C51 -55.5(19) . . . . ?
C38 C39 C41 C52 64.5(18) . . . . ?
C39 C41 C42 C43 175.4(14) . . . . ?
C39 C41 C42 C47 -4(2) . . . . ?
C40 N2 C31 C30 -17(3) . . . . ?
C40 N2 C31 C32 165.3(15) . . . . ?
C40 N2 C47 C42 5(3) . . . . ?
C40 N2 C47 C46 -171(2) . . . . ?
C40 C35 C36 C37 0(3) . . . . ?
C40 C39 C41 C42 8(3) . . . . ?
C40 C39 C41 C51 128(2) . . . . ?
C40 C39 C41 C52 -112(2) . . . . ?
C41 C39 C40 N2 -6(3) . . . . ?
C41 C39 C40 C35 177(2) . . . . ?
C41 C42 C43 C44 -176.0(13) . . . . ?
C41 C42 C47 N2 -2(3) . . . . ?
C41 C42 C47 C46 173.8(17) . . . . ?
C42 C43 C44 C45 0(2) . . . . ?
C43 C42 C47 N2 178.7(18) . . . . ?
C43 C42 C47 C46 -5(3) . . . . ?
C43 C44 C45 C46 -1(3) . . . . ?
C44 C45 C46 C47 -2(3) . . . . ?
C44 C45 C46 C48 -174.5(18) . . . . ?
C45 C46 C47 N2 -179(2) . . . . ?
C45 C46 C47 C42 4(3) . . . . ?
C45 C46 C48 C32 -155.2(18) . . . . ?
C45 C46 C48 C53 -30(2) . . . . ?
C45 C46 C48 C54 90(2) . . . . ?
C47 N2 C31 C30 -171.5(14) . . . . ?
C47 N2 C31 C32 11(3) . . . . ?
C47 N2 C40 C35 176(2) . . . . ?
C47 N2 C40 C39 -1(3) . . . . ?
C47 C42 C43 C44 3(2) . . . . ?
C47 C46 C48 C32 32(2) . . . . ?
C47 C46 C48 C53 157.3(17) . . . . ?
C47 C46 C48 C54 -82(2) . . . . ?
C48 C32 C33 C28 168.43(17) . . . . ?
C48 C46 C47 N2 -7(3) . . . . ?
C48 C46 C47 C42 177(2) . . . . ?
C48 C46A C45A C44A -176(2) . . . . ?
C48 C46A C47A C42A 176(2) . . . . ?
C48 C46A C47A N2A -1(3) . . . . ?
C49 C34 C35 C36 20(3) . . . . ?
C49 C34 C35 C40 -163.5(17) . . . . ?
C49 C34 C35A C40A -159(2) . . . . ?
C49 C34 C35A C36A 20(3) . . . . ?
C50 C34 C35 C36 -98(2) . . . . ?
C50 C34 C35 C40 78(2) . . . . ?
C50 C34 C35A C40A 78(3) . . . . ?
C50 C34 C35A C36A -102(2) . . . . ?
C51 C41 C42 C43 54.2(17) . . . . ?
C51 C41 C42 C47 -124.7(18) . . . . ?
C52 C41 C42 C43 -65.4(15) . . . . ?
C52 C41 C42 C47 115.7(18) . . . . ?
C53 C48 C46A C45A -25(3) . . . . ?
C53 C48 C46A C47A 155.1(17) . . . . ?
C54 C48 C46A C45A 91(2) . . . . ?
C54 C48 C46A C47A -89(2) . . . . ?
C46A C45A C44A C43A 0(3) . . . . ?
C46A C47A C42A C43A 1(3) . . . . ?
C46A C47A C42A C41A 179.9(18) . . . . ?
C46A C47A N2A C31 -23(3) . . . . ?
C46A C47A N2A C40A -177(2) . . . . ?
C45A C46A C47A C42A -3(3) . . . . ?
C45A C46A C47A N2A 180(2) . . . . ?
C45A C44A C43A C42A -2(2) . . . . ?
C47A C46A C45A C44A 3(3) . . . . ?
C47A C42A C43A C44A 2(2) . . . . ?
C47A C42A C41A C39A -2(2) . . . . ?
C47A C42A C41A C51A -122.7(19) . . . . ?
C47A C42A C41A C52A 118.5(19) . . . . ?
C47A N2A C40A C39A -3(4) . . . . ?
C47A N2A C40A C35A 176(2) . . . . ?
C42A C47A N2A C31 160(2) . . . . ?
C42A C47A N2A C40A 6(3) . . . . ?
C43A C42A C41A C39A 177.1(15) . . . . ?
C43A C42A C41A C51A 56.5(18) . . . . ?
C43A C42A C41A C52A -62.3(17) . . . . ?
N2A C31 C32 C33 -167.0(15) . . . . ?
N2A C31 C32 C48 21.2(15) . . . . ?
N2A C47A C42A C43A 177.5(19) . . . . ?
N2A C47A C42A C41A -3(3) . . . . ?
N2A C40A C39A C41A -3(4) . . . . ?
N2A C40A C39A C38A 175(2) . . . . ?
N2A C40A C35A C34 6(4) . . . . ?
N2A C40A C35A C36A -173(3) . . . . ?
C40A C39A C41A C42A 5(3) . . . . ?
C40A C39A C41A C51A 125(2) . . . . ?
C40A C39A C41A C52A -117(2) . . . . ?
C40A C39A C38A C37A 0(3) . . . . ?
C40A C35A C36A C37A -3(3) . . . . ?
C39A C40A C35A C34 -175(3) . . . . ?
C39A C40A C35A C36A 5(4) . . . . ?
C41A C42A C43A C44A -177.1(14) . . . . ?
C41A C39A C38A C37A 177.7(15) . . . . ?
C35A C40A C39A C41A 179(2) . . . . ?
C35A C40A C39A C38A -4(4) . . . . ?
C35A C36A C37A C38A 0(3) . . . . ?
C36A C37A C38A C39A 2(2) . . . . ?
C38A C39A C41A C42A -172.6(16) . . . . ?
C38A C39A C41A C51A -53(2) . . . . ?
C38A C39A C41A C52A 65(2) . . . . ?

_olex2_diffrn_ambient_temperature_device Kryoflex
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a mylar loop oil'
_olex2_submission_original_sample_id CT-5-72
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       Luminescent
