# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_2catenane_auto
_audit_block_doi                 10.5517/ccdc.csd.cc2gyn7b
_database_code_depnum_ccdc_archive 'CCDC 2292612'
loop_
_audit_author_name
_audit_author_address
'Rikito Takashima'
;Tokyo Institute of Technology
Japan
;
_audit_update_record             
;
2023-09-04 deposited with the CCDC.	2023-11-06 downloaded from the CCDC.
;
_audit_creation_date             2023-04-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H114 N10 O6 S4, 2(C32 H33 N2 O2)'
_chemical_formula_sum            'C136 H180 N14 O10 S4'
_chemical_formula_weight         2299.17
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   13.7131(3)
_cell_length_b                   15.4192(3)
_cell_length_c                   18.7176(3)
_cell_angle_alpha                83.5207(15)
_cell_angle_beta                 73.4507(16)
_cell_angle_gamma                69.2324(18)
_cell_volume                     3547.00(12)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    17344
_cell_measurement_temperature    90
_cell_measurement_theta_max      75.5110
_cell_measurement_theta_min      2.4510
_shelx_estimated_absorpt_T_max   0.923
_shelx_estimated_absorpt_T_min   0.835
_exptl_absorpt_coefficient_mu    1.062
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.81a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.076
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1238
_exptl_crystal_size_max          0.176
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.077
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            45289
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.778
_diffrn_reflns_theta_min         2.463
_diffrn_ambient_temperature      90
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -118.00 -18.00   0.50    5.00    --  -41.30 -40.00  13.00  200
  2  ω      6.00  51.00   0.50    5.00    --   41.30 -40.00  13.00   90
  3  ω     21.00 118.00   0.50    5.00    --   41.30  40.00 167.00  194
  4  ω    -31.00  -5.00   0.50    5.00    --   41.30 -40.00  13.00   52
  5  ω   -175.00 -95.00   0.50   15.00    -- -104.00 -40.00  13.00  160
  6  ω    100.00 125.00   0.50   15.00    --  108.75  40.00 167.00   50
  7  ω   -115.00 -59.00   0.50    5.00    --  -41.30 -57.00  60.00  112
  8  ω    -45.00 -19.00   0.50    5.00    --  -41.30 -57.00  60.00   52
  9  ω    -28.00  36.00   0.50    5.00    --  -41.30  40.00 167.00  128
 10  ω    -87.00 -15.00   0.50    5.00    --  -41.30 125.00 -90.00  144
 11  ω     22.00  62.00   0.50    5.00    --   41.30 -57.00-180.00   80
 12  ω      5.00  31.00   0.50    5.00    --   41.30 -19.00-150.00   52
 13  ω     33.00  93.00   0.50    5.00    --   41.30-125.00 -60.00  120
 14  ω    -78.00 -32.00   0.50   15.00    -- -104.00  77.00 -30.00   92
 15  ω    -73.00 -32.00   0.50   15.00    -- -104.00 125.00 -60.00   82
 16  ω   -115.00 -89.00   0.50   15.00    -- -104.00 -94.00 120.00   52
 17  ω   -111.00 -85.00   0.50   15.00    -- -104.00 125.00 -60.00   52
 18  ω   -174.00-118.00   0.50   15.00    -- -104.00 -94.00 120.00  112
 19  ω    -68.00 -38.00   0.50   15.00    -- -104.00 125.00   0.00   60
 20  ω    -66.00 -30.00   0.50   15.00    -- -104.00  61.00  90.00   72
 21  ω    -59.00 -34.00   0.50   15.00    -- -104.00  61.00  30.00   50
 22  ω     40.00  73.00   0.50   15.00    --  108.75 -97.00 -39.41   66
 23  ω     81.00 106.00   0.50   15.00    --  108.75 -94.00 120.00   50
 24  ω     89.00 176.00   0.50   15.00    --  108.75  77.00 -90.00  174
 25  ω     35.00  77.00   0.50   15.00    --  108.75 -94.00 120.00   84
 26  ω     85.00 170.00   0.50   15.00    --  108.75  30.00 120.00  170
 27  ω     35.00  84.00   0.50   15.00    --  108.75 -94.00-150.00   98
 28  ω     52.00 107.00   0.50   15.00    --  108.75-106.00 110.55  110
 29  ω     37.00 100.00   0.50   15.00    --  108.75 -77.00 120.00  126
 30  ω     41.00  88.00   0.50   15.00    --  108.75 -94.00  30.00   94
 31  ω     46.00  85.00   0.50   15.00    --  108.75-142.00 -32.16   78
 32  ω     94.00 125.00   0.50   15.00    --  108.75-142.00 -32.16   62
 33  ω     91.00 117.00   0.50   15.00    --  108.75  61.00-180.00   52
 34  ω    121.00 168.00   0.50   15.00    --  108.75  61.00-180.00   94
 35  ω     88.00 176.00   0.50   15.00    --  108.75  45.00-120.00  176
 36  ω     37.00 101.00   0.50   15.00    --  108.75 -94.00   0.00  128
 37  ω     62.00 103.00   0.50   15.00    --  108.75 -94.00-120.00   82
 38  ω     78.00 106.00   0.50   15.00    --  108.75 -94.00-180.00   56
 39  ω    118.00 171.00   0.50   15.00    --  108.75  30.00 -60.00  106
 40  ω     38.00  72.00   0.50   15.00    --  108.75 -61.00-180.00   68
 41  ω     81.00 106.00   0.50   15.00    --  108.75 -98.00 108.10   50
 42  ω     62.00  95.00   0.50   15.00    --  108.75-101.00  72.22   66
 43  ω     85.00 178.00   0.50   15.00    --  108.75  30.00-150.00  186
 44  ω     78.00 105.00   0.50   15.00    --  108.75 -97.00 -39.41   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0712190000
_diffrn_orient_matrix_UB_12      -0.1028497000
_diffrn_orient_matrix_UB_13      0.0007306000
_diffrn_orient_matrix_UB_21      0.1001203000
_diffrn_orient_matrix_UB_22      0.0252373000
_diffrn_orient_matrix_UB_23      -0.0437375000
_diffrn_orient_matrix_UB_31      0.0204150000
_diffrn_orient_matrix_UB_32      0.0143138000
_diffrn_orient_matrix_UB_33      0.0738930000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9822
_reflns_number_total             14453
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_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    ?
_refine_diff_density_max         0.896
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     747
_refine_ls_number_reflns         14453
_refine_ls_number_restraints     1026
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0727
_refine_ls_restrained_S_all      1.125
_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)+(0.1528P)²+0.5852P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2382
_refine_ls_wR_factor_ref         0.2579
_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. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.01 and sigma
for terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C15(H15), C1(H1)
3.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C84(H84A,H84B), C83(H83A,H83B), C80(H80A,H80B), C87(H87A,
 H87B), C6(H6A,H6B), C35(H35A,H35B), C67(H67A,H67B), C81(H81A,H81B), C56(H56A,
 H56B), C82(H82A,H82B), C22(H22A,H22B), C29(H29A,H29B), C65(H65A,H65B),
 C53(H53A,H53B), C51(H51A,H51B), C28(H28A,H28B), C24(H24A,H24B), C23(H23A,H23B),
  C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B)
3.c Aromatic/amide H refined with riding coordinates:
 C73(H73), C37(H37), C61(H61), C40(H40), C32(H32), C60(H60), C72(H72),
 C64(H64), C38(H38), C71(H71), C54(H54), C63(H63), C77(H77), C75(H75), C57(H57),
  C49(H49), C55(H55), C76(H76), C41(H41), C58(H58)
3.d Idealised Me refined as rotating group:
 C88(H88A,H88B,H88C), C10(H10A,H10B,H10C), C44(H44A,H44B,H44C), C46(H46A,H46B,
 H46C), C14(H14A,H14B,H14C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C45(H45A,
 H45B,H45C)
;
_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 1.28086(7) -0.20628(5) 0.11920(4) 0.0807(2) Uani 1 1 d . U . . .
S2 S -0.34482(7) 0.17617(5) 0.80433(4) 0.0807(2) Uani 1 1 d . U . . .
N32 N 0.8538(2) 0.77320(16) 0.81179(11) 0.0726(6) Uani 1 1 d . U . . .
O7 O 0.80828(19) -0.04841(15) 0.18151(11) 0.0841(5) Uani 1 1 d . U . . .
O21 O -0.3648(2) 0.43606(14) 0.54947(12) 0.0898(6) Uani 1 1 d . U . . .
N31 N 0.6463(2) 0.76327(17) 0.87471(11) 0.0731(6) Uani 1 1 d . U . . .
O47 O 0.7695(2) 0.87543(16) 0.42270(12) 0.0967(7) Uani 1 1 d . U . . .
N33 N 1.1436(2) -0.15902(16) 0.14720(12) 0.0756(6) Uani 1 1 d . U . . .
N34 N 0.2791(2) 0.22016(18) 0.34072(12) 0.0803(6) Uani 1 1 d . U . . .
O9 O 0.7613(2) -0.12162(18) 0.10730(13) 0.0996(7) Uani 1 1 d . U . . .
N36 N -0.3433(2) 0.25493(17) 0.73379(12) 0.0760(6) Uani 1 1 d . U . . .
O48 O 0.4242(3) 0.82506(19) 0.53360(15) 0.1064(7) Uani 1 1 d . U . . .
C68 C 0.8095(3) 0.7770(2) 0.88699(14) 0.0738(7) Uani 1 1 d . U . . .
C73 C 0.8742(3) 0.7597(2) 0.93645(15) 0.0815(8) Uani 1 1 d . U . . .
H73 H 0.842321 0.764869 0.988674 0.098 Uiso 1 1 calc R U . . .
C37 C 0.4332(3) 0.0209(2) 0.21719(16) 0.0818(8) Uani 1 1 d . U . . .
H37 H 0.375017 0.015883 0.201923 0.098 Uiso 1 1 calc R U . . .
C86 C 1.0992(3) -0.0631(2) 0.11735(15) 0.0783(7) Uani 1 1 d . U . . .
C36 C 0.4112(3) 0.0765(2) 0.27642(15) 0.0763(7) Uani 1 1 d . U . . .
C39 C 0.6243(3) -0.0198(2) 0.20033(15) 0.0784(7) Uani 1 1 d . U . . .
N35 N 0.2669(3) 0.3222(2) 0.41299(14) 0.0947(8) Uani 1 1 d . U . . .
C16 C -0.2681(3) 0.2901(2) 0.60268(16) 0.0784(7) Uani 1 1 d . U . . .
H16A H -0.221826 0.320239 0.614383 0.094 Uiso 1 1 calc R U . . .
H16B H -0.232345 0.263286 0.552326 0.094 Uiso 1 1 calc R U . . .
C59 C 0.8454(3) 0.8624(2) 0.46116(16) 0.0843(8) Uani 1 1 d . U . . .
C84 C 0.9680(3) -0.1820(2) 0.18336(16) 0.0813(8) Uani 1 1 d . U . . .
H84A H 0.930204 -0.224817 0.179844 0.098 Uiso 1 1 calc R U . . .
H84B H 0.954925 -0.170666 0.236845 0.098 Uiso 1 1 calc R U . . .
N30 N 0.2869(2) 0.2336(2) 0.40834(14) 0.0889(7) Uani 1 1 d . U . . .
C83 C 1.0145(3) 0.8476(2) 0.67523(15) 0.0785(7) Uani 1 1 d . U . . .
H83A H 1.060251 0.861937 0.701392 0.094 Uiso 1 1 calc R U . . .
H83B H 0.941905 0.895666 0.688480 0.094 Uiso 1 1 calc R U . . .
C80 C 0.4958(3) 0.7357(2) 0.85180(16) 0.0803(7) Uani 1 1 d . U . . .
H80A H 0.511730 0.758483 0.799625 0.096 Uiso 1 1 calc R U . . .
H80B H 0.535672 0.668144 0.851583 0.096 Uiso 1 1 calc R U . . .
C61 C 0.9124(3) 0.9364(2) 0.53209(15) 0.0791(7) Uani 1 1 d . U . . .
H61 H 0.908854 0.991428 0.552518 0.095 Uiso 1 1 calc R U . . .
C78 C 0.5394(3) 0.7819(2) 0.89671(15) 0.0768(7) Uani 1 1 d . U . . .
C87 C -0.4300(3) 0.4043(2) 0.67807(18) 0.0855(8) Uani 1 1 d . U . . .
H87A H -0.500870 0.451789 0.677491 0.103 Uiso 1 1 calc R U . . .
H87B H -0.384978 0.435911 0.689638 0.103 Uiso 1 1 calc R U . . .
C8 C 0.7359(3) -0.0693(2) 0.15799(16) 0.0812(8) Uani 1 1 d . U . . .
C85 C 1.0886(3) -0.2282(2) 0.14994(16) 0.0792(7) Uani 1 1 d . U . . .
C15 C -0.3764(3) 0.3629(2) 0.60170(17) 0.0813(7) Uani 1 1 d . U . . .
H15 H -0.422991 0.333236 0.588577 0.098 Uiso 1 1 calc R U . . .
C74 C 0.6916(3) 0.8003(2) 0.91331(14) 0.0754(7) Uani 1 1 d . U . . .
C70 C 0.9611(3) 0.7510(2) 0.78549(15) 0.0735(7) Uani 1 1 d . U . . .
C62 C 0.9890(3) 0.8536(2) 0.54474(15) 0.0779(7) Uani 1 1 d . U . . .
C40 C 0.6017(3) 0.0354(2) 0.26084(18) 0.0852(8) Uani 1 1 d . U . . .
H40 H 0.659549 0.041047 0.276132 0.102 Uiso 1 1 calc R U . . .
C17 C -0.2768(3) 0.2119(2) 0.65897(15) 0.0753(7) Uani 1 1 d . U . . .
C6 C 0.9771(3) -0.0258(2) 0.15184(16) 0.0799(7) Uani 1 1 d . U . . .
H6A H 0.963124 -0.013193 0.205200 0.096 Uiso 1 1 calc R U . . .
H6B H 0.946005 0.033818 0.127020 0.096 Uiso 1 1 calc R U . . .
C19 C -0.4478(3) 0.3332(2) 0.74016(17) 0.0828(8) Uani 1 1 d . U . . .
C35 C 0.2974(3) 0.1265(2) 0.31780(17) 0.0840(8) Uani 1 1 d . U . . .
H35A H 0.249277 0.131026 0.285858 0.101 Uiso 1 1 calc R U . . .
H35B H 0.276989 0.089659 0.362743 0.101 Uiso 1 1 calc R U . . .
C32 C 0.2561(3) 0.3001(2) 0.30192(16) 0.0847(8) Uani 1 1 d . U . . .
H32 H 0.246626 0.309002 0.252951 0.102 Uiso 1 1 calc R U . . .
C67 C 1.0046(3) 0.7532(2) 0.70215(15) 0.0781(7) Uani 1 1 d . U . . .
H67A H 0.955727 0.739956 0.678252 0.094 Uiso 1 1 calc R U . . .
H67B H 1.076508 0.704484 0.687277 0.094 Uiso 1 1 calc R U . . .
C88 C -0.1622(3) 0.1533(2) 0.66384(16) 0.0834(8) Uani 1 1 d . U . . .
H88A H -0.136178 0.187479 0.690959 0.125 Uiso 1 1 calc R U . . .
H88B H -0.114016 0.140084 0.613463 0.125 Uiso 1 1 calc R U . . .
H88C H -0.163232 0.094849 0.690212 0.125 Uiso 1 1 calc R U . . .
C60 C 0.8408(3) 0.9427(2) 0.49115(16) 0.0839(8) Uani 1 1 d . U . . .
H60 H 0.789246 1.000847 0.483599 0.101 Uiso 1 1 calc R U . . .
C52 C 0.4043(3) 0.7846(3) 0.6031(2) 0.0928(9) Uani 1 1 d . U . . .
C72 C 0.9843(3) 0.7351(2) 0.90863(17) 0.0855(8) Uani 1 1 d . U . . .
H72 H 1.029363 0.721529 0.941593 0.103 Uiso 1 1 calc R U . . .
C10 C 1.1487(3) 0.0001(2) 0.14130(19) 0.0890(9) Uani 1 1 d . U . . .
H10A H 1.148603 -0.012082 0.193847 0.133 Uiso 1 1 calc R U . . .
H10B H 1.105932 0.065089 0.134720 0.133 Uiso 1 1 calc R U . . .
H10C H 1.223121 -0.012427 0.110644 0.133 Uiso 1 1 calc R U . . .
C33 C 0.2493(3) 0.3653(2) 0.34768(17) 0.0919(9) Uani 1 1 d . U . . .
C64 C 0.9214(3) 0.7791(2) 0.47154(17) 0.0876(8) Uani 1 1 d . U . . .
H64 H 0.925498 0.724330 0.450303 0.105 Uiso 1 1 calc R U . . .
C38 C 0.5382(3) -0.0276(2) 0.17952(16) 0.0839(8) Uani 1 1 d . U . . .
H38 H 0.551604 -0.066350 0.139313 0.101 Uiso 1 1 calc R U . . .
C1 C 0.9207(3) -0.0913(2) 0.14532(16) 0.0793(7) Uani 1 1 d . U . . .
H1 H 0.930302 -0.101906 0.091643 0.095 Uiso 1 1 calc R U . . .
C71 C 1.0292(3) 0.7303(2) 0.83250(17) 0.0837(8) Uani 1 1 d . U . . .
H71 H 1.105308 0.713140 0.812502 0.100 Uiso 1 1 calc R U . . .
C54 C 0.4721(3) 0.7028(2) 0.6255(2) 0.0923(9) Uani 1 1 d . U . . .
H54 H 0.534839 0.666682 0.590371 0.111 Uiso 1 1 calc R U . . .
C63 C 0.9929(3) 0.7748(2) 0.51350(16) 0.0839(8) Uani 1 1 d . U . . .
H63 H 1.044947 0.716807 0.520658 0.101 Uiso 1 1 calc R U . . .
C77 C 0.4738(3) 0.8386(3) 0.95690(17) 0.0880(8) Uani 1 1 d . U . . .
H77 H 0.397772 0.851680 0.970859 0.106 Uiso 1 1 calc R U . . .
C81 C 0.3761(3) 0.7507(2) 0.87844(19) 0.0878(8) Uani 1 1 d . U . . .
H81A H 0.335245 0.817697 0.874800 0.105 Uiso 1 1 calc R U . . .
H81B H 0.358401 0.731873 0.931582 0.105 Uiso 1 1 calc R U . . .
C75 C 0.6308(3) 0.8563(2) 0.97457(16) 0.0852(8) Uani 1 1 d . U . . .
H75 H 0.664711 0.880751 1.001044 0.102 Uiso 1 1 calc R U . . .
C44 C -0.3244(3) 0.1490(2) 0.63227(17) 0.0872(9) Uani 1 1 d . U . . .
H44A H -0.333326 0.101146 0.670245 0.131 Uiso 1 1 calc R U . . .
H44B H -0.275393 0.119432 0.585614 0.131 Uiso 1 1 calc R U . . .
H44C H -0.394876 0.186272 0.623933 0.131 Uiso 1 1 calc R U . . .
C57 C 0.4486(3) 0.6731(2) 0.69922(19) 0.0891(8) Uani 1 1 d . U . . .
H57 H 0.496903 0.617015 0.713735 0.107 Uiso 1 1 calc R U . . .
C56 C 0.7607(4) 0.7947(3) 0.39901(19) 0.1012(10) Uani 1 1 d . U . . .
H56A H 0.755511 0.749921 0.441003 0.121 Uiso 1 1 calc R U . . .
H56B H 0.825108 0.764401 0.358423 0.121 Uiso 1 1 calc R U . . .
C46 C -0.4768(3) 0.3816(3) 0.81390(19) 0.0963(10) Uani 1 1 d . U . . .
H46A H -0.498582 0.341571 0.855241 0.145 Uiso 1 1 calc R U . . .
H46B H -0.536572 0.440250 0.814838 0.145 Uiso 1 1 calc R U . . .
H46C H -0.413757 0.394014 0.818975 0.145 Uiso 1 1 calc R U . . .
C14 C 1.1312(3) -0.3103(2) 0.20117(19) 0.0926(9) Uani 1 1 d . U . . .
H14A H 1.208010 -0.343367 0.178815 0.139 Uiso 1 1 calc R U . . .
H14B H 1.090479 -0.352751 0.207194 0.139 Uiso 1 1 calc R U . . .
H14C H 1.122235 -0.286843 0.250008 0.139 Uiso 1 1 calc R U . . .
C49 C 0.5290(4) 0.7899(3) 0.4856(2) 0.1063(11) Uani 1 1 d . U . . .
H49 H 0.576766 0.728172 0.488012 0.128 Uiso 1 1 calc R U . . .
C82 C 0.3393(3) 0.6957(3) 0.8333(2) 0.0925(9) Uani 1 1 d . U . . .
H82A H 0.378886 0.628686 0.837984 0.111 Uiso 1 1 calc R U . . .
H82B H 0.261278 0.706163 0.855072 0.111 Uiso 1 1 calc R U . . .
C55 C 0.3099(3) 0.8311(3) 0.6532(2) 0.0990(10) Uani 1 1 d . U . . .
H55 H 0.259629 0.884857 0.637596 0.119 Uiso 1 1 calc R U . . .
C76 C 0.5212(3) 0.8758(3) 0.99632(17) 0.0927(9) Uani 1 1 d . U . . .
H76 H 0.477976 0.914290 1.037933 0.111 Uiso 1 1 calc R U . . .
C48 C 0.3575(3) 0.7221(2) 0.7523(2) 0.0886(8) Uani 1 1 d . U . . .
C41 C 0.4972(3) 0.0818(2) 0.29869(18) 0.0861(8) Uani 1 1 d . U . . .
H41 H 0.483482 0.117985 0.340620 0.103 Uiso 1 1 calc R U . . .
C22 C -0.3466(4) 0.4115(3) 0.47343(19) 0.0968(9) Uani 1 1 d . U . . .
H22A H -0.404774 0.389945 0.469480 0.116 Uiso 1 1 calc R U . . .
H22B H -0.276756 0.360511 0.457794 0.116 Uiso 1 1 calc R U . . .
C12 C 1.1090(3) -0.2684(2) 0.07295(18) 0.0929(9) Uani 1 1 d . U . . .
H12A H 1.075816 -0.218921 0.040632 0.139 Uiso 1 1 calc R U . . .
H12B H 1.077054 -0.317297 0.079062 0.139 Uiso 1 1 calc R U . . .
H12C H 1.186975 -0.294310 0.050321 0.139 Uiso 1 1 calc R U . . .
C13 C 1.1258(3) -0.0576(3) 0.03033(16) 0.0942(10) Uani 1 1 d . U . . .
H13A H 1.203003 -0.090593 0.009220 0.141 Uiso 1 1 calc R U . . .
H13B H 1.107949 0.007509 0.014001 0.141 Uiso 1 1 calc R U . . .
H13C H 1.083224 -0.086270 0.013245 0.141 Uiso 1 1 calc R U . . .
C29 C 0.2195(4) 0.4676(3) 0.3374(2) 0.1074(11) Uani 1 1 d . U . . .
H29A H 0.272768 0.487165 0.351582 0.129 Uiso 1 1 calc R U . . .
H29B H 0.226067 0.482366 0.283750 0.129 Uiso 1 1 calc R U . . .
C65 C 1.0638(3) 0.8517(3) 0.59046(16) 0.0848(8) Uani 1 1 d . U . . .
H65A H 1.084874 0.907842 0.578434 0.102 Uiso 1 1 calc R U . . .
H65B H 1.130288 0.797049 0.576171 0.102 Uiso 1 1 calc R U . . .
C53 C 0.6595(4) 0.8252(3) 0.3716(2) 0.1120(12) Uani 1 1 d . U . . .
H53A H 0.663852 0.874197 0.332973 0.134 Uiso 1 1 calc R U . . .
H53B H 0.658069 0.771845 0.347570 0.134 Uiso 1 1 calc R U . . .
C58 C 0.2869(3) 0.8005(3) 0.7266(2) 0.0960(9) Uani 1 1 d . U . . .
H58 H 0.220863 0.834007 0.760400 0.115 Uiso 1 1 calc R U . . .
C51 C 0.5556(4) 0.8614(3) 0.4307(2) 0.1105(11) Uani 1 1 d . U . . .
H51A H 0.559669 0.911001 0.457922 0.133 Uiso 1 1 calc R U . . .
H51B H 0.496031 0.889747 0.406393 0.133 Uiso 1 1 calc R U . . .
C45 C -0.5423(3) 0.3037(3) 0.7376(2) 0.0981(10) Uani 1 1 d . U . . .
H45A H -0.528445 0.279289 0.688210 0.147 Uiso 1 1 calc R U . . .
H45B H -0.609132 0.357407 0.747422 0.147 Uiso 1 1 calc R U . . .
H45C H -0.549656 0.255484 0.775546 0.147 Uiso 1 1 calc R U . . .
C28 C 0.1115(4) 0.5227(3) 0.3793(2) 0.1078(11) Uani 1 1 d . U . . .
H28A H 0.094414 0.588193 0.361968 0.129 Uiso 1 1 calc R U . . .
H28B H 0.108004 0.520668 0.432994 0.129 Uiso 1 1 calc R U . . .
C24 C -0.2752(4) 0.5448(3) 0.4270(3) 0.1269(13) Uani 1 1 d . U . . .
H24A H -0.290231 0.601894 0.395927 0.152 Uiso 1 1 calc R U . . .
H24B H -0.289626 0.563193 0.479054 0.152 Uiso 1 1 calc R U . . .
C23 C -0.3452(4) 0.4947(3) 0.4237(2) 0.1094(11) Uani 1 1 d . U . . .
H23A H -0.325779 0.474383 0.371654 0.131 Uiso 1 1 calc R U . . .
H23B H -0.420040 0.539311 0.434312 0.131 Uiso 1 1 calc R U . . .
C25 C -0.1670(5) 0.4891(3) 0.4014(3) 0.1359(15) Uani 1 1 d . U . . .
H25A H -0.155884 0.465635 0.351577 0.163 Uiso 1 1 calc R U . . .
H25B H -0.151832 0.434843 0.435408 0.163 Uiso 1 1 calc R U . . .
C26 C -0.0822(5) 0.5409(4) 0.3956(4) 0.1460(16) Uani 1 1 d . U . . .
H26A H -0.098558 0.595929 0.362455 0.175 Uiso 1 1 calc R U . . .
H26B H -0.092651 0.563386 0.445664 0.175 Uiso 1 1 calc R U . . .
C27 C 0.0317(5) 0.4838(4) 0.3674(3) 0.1411(15) Uani 1 1 d . U . . .
H27A H 0.046546 0.474883 0.313342 0.169 Uiso 1 1 calc R U . . .
H27B H 0.043401 0.422018 0.391962 0.169 Uiso 1 1 calc R U . . .


_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 S2 2.0464(10) 2_656 ?
S1 N33 1.704(3) . ?
S2 N36 1.691(2) . ?
N32 C68 1.364(3) . ?
N32 C70 1.339(4) . ?
O7 C8 1.339(4) . ?
O7 C1 1.434(4) . ?
O21 C15 1.429(3) . ?
O21 C22 1.443(4) . ?
N31 C78 1.337(4) . ?
N31 C74 1.354(3) . ?
O47 C59 1.373(4) . ?
O47 C56 1.422(4) . ?
N33 C86 1.496(4) . ?
N33 C85 1.498(4) . ?
N34 N30 1.345(3) . ?
N34 C35 1.467(4) . ?
N34 C32 1.341(4) . ?
O9 C8 1.207(4) . ?
N36 C17 1.512(4) . ?
N36 C19 1.494(4) . ?
O48 C52 1.375(4) . ?
O48 C49 1.410(5) . ?
C68 C73 1.400(4) . ?
C68 C74 1.470(4) . ?
C73 H73 0.9500 . ?
C73 C72 1.373(5) . ?
C37 H37 0.9500 . ?
C37 C36 1.376(4) . ?
C37 C38 1.381(5) . ?
C86 C6 1.528(5) . ?
C86 C10 1.534(4) . ?
C86 C13 1.564(4) . ?
C36 C35 1.491(5) . ?
C36 C41 1.389(4) . ?
C39 C8 1.473(5) . ?
C39 C40 1.391(4) . ?
C39 C38 1.391(4) . ?
N35 N30 1.303(4) . ?
N35 C33 1.366(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C15 1.515(5) . ?
C16 C17 1.523(4) . ?
C59 C60 1.390(4) . ?
C59 C64 1.373(5) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 C85 1.519(5) . ?
C84 C1 1.509(4) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C67 1.524(4) . ?
C83 C65 1.541(4) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 C78 1.514(4) . ?
C80 C81 1.512(5) . ?
C61 H61 0.9500 . ?
C61 C62 1.382(5) . ?
C61 C60 1.381(4) . ?
C78 C77 1.389(5) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C15 1.505(4) . ?
C87 C19 1.533(5) . ?
C85 C14 1.544(4) . ?
C85 C12 1.545(4) . ?
C15 H15 1.0000 . ?
C74 C75 1.387(4) . ?
C70 C67 1.504(4) . ?
C70 C71 1.394(4) . ?
C62 C63 1.385(4) . ?
C62 C65 1.502(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.369(5) . ?
C17 C88 1.533(4) . ?
C17 C44 1.536(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C1 1.507(4) . ?
C19 C46 1.526(4) . ?
C19 C45 1.532(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C32 H32 0.9500 . ?
C32 C33 1.355(4) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C60 H60 0.9500 . ?
C52 C54 1.379(5) . ?
C52 C55 1.368(5) . ?
C72 H72 0.9500 . ?
C72 C71 1.381(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C33 C29 1.487(5) . ?
C64 H64 0.9500 . ?
C64 C63 1.402(5) . ?
C38 H38 0.9500 . ?
C1 H1 1.0000 . ?
C71 H71 0.9500 . ?
C54 H54 0.9500 . ?
C54 C57 1.389(5) . ?
C63 H63 0.9500 . ?
C77 H77 0.9500 . ?
C77 C76 1.389(5) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.549(4) . ?
C75 H75 0.9500 . ?
C75 C76 1.369(5) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C57 H57 0.9500 . ?
C57 C48 1.383(5) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C53 1.517(5) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C49 H49 0.9500 . ?
C49 C51 1.491(5) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C48 1.497(5) . ?
C55 H55 0.9500 . ?
C55 C58 1.387(5) . ?
C76 H76 0.9500 . ?
C48 C58 1.390(5) . ?
C41 H41 0.9500 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.499(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C28 1.458(6) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C51 1.498(6) . ?
C58 H58 0.9500 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C27 1.497(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C23 1.447(6) . ?
C24 C25 1.397(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.604(8) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.467(7) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?

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
N33 S1 S2 109.05(8) . 2_656 ?
N36 S2 S1 108.92(8) . 2_656 ?
C70 N32 C68 119.0(2) . . ?
C8 O7 C1 118.2(2) . . ?
C15 O21 C22 113.1(2) . . ?
C78 N31 C74 118.4(2) . . ?
C59 O47 C56 117.2(3) . . ?
C86 N33 S1 114.00(19) . . ?
C86 N33 C85 120.1(2) . . ?
C85 N33 S1 112.8(2) . . ?
N30 N34 C35 120.1(2) . . ?
C32 N34 N30 111.2(2) . . ?
C32 N34 C35 128.7(2) . . ?
C17 N36 S2 113.15(18) . . ?
C19 N36 S2 114.5(2) . . ?
C19 N36 C17 120.5(2) . . ?
C52 O48 C49 117.7(3) . . ?
N32 C68 C73 121.0(3) . . ?
N32 C68 C74 117.1(2) . . ?
C73 C68 C74 121.9(3) . . ?
C68 C73 H73 120.4 . . ?
C72 C73 C68 119.3(3) . . ?
C72 C73 H73 120.4 . . ?
C36 C37 H37 119.4 . . ?
C36 C37 C38 121.2(3) . . ?
C38 C37 H37 119.4 . . ?
N33 C86 C6 108.7(2) . . ?
N33 C86 C10 109.1(2) . . ?
N33 C86 C13 113.5(3) . . ?
C6 C86 C10 107.7(3) . . ?
C6 C86 C13 110.7(2) . . ?
C10 C86 C13 106.9(3) . . ?
C37 C36 C35 120.7(3) . . ?
C37 C36 C41 118.5(3) . . ?
C41 C36 C35 120.8(3) . . ?
C40 C39 C8 122.0(3) . . ?
C40 C39 C38 118.4(3) . . ?
C38 C39 C8 119.6(3) . . ?
N30 N35 C33 109.5(2) . . ?
H16A C16 H16B 107.7 . . ?
C15 C16 H16A 108.9 . . ?
C15 C16 H16B 108.9 . . ?
C15 C16 C17 113.5(3) . . ?
C17 C16 H16A 108.9 . . ?
C17 C16 H16B 108.9 . . ?
O47 C59 C60 114.5(3) . . ?
C64 C59 O47 125.6(3) . . ?
C64 C59 C60 119.9(3) . . ?
H84A C84 H84B 107.8 . . ?
C85 C84 H84A 109.0 . . ?
C85 C84 H84B 109.0 . . ?
C1 C84 H84A 109.0 . . ?
C1 C84 H84B 109.0 . . ?
C1 C84 C85 113.1(2) . . ?
N35 N30 N34 106.5(2) . . ?
H83A C83 H83B 107.8 . . ?
C67 C83 H83A 109.0 . . ?
C67 C83 H83B 109.0 . . ?
C67 C83 C65 112.9(3) . . ?
C65 C83 H83A 109.0 . . ?
C65 C83 H83B 109.0 . . ?
H80A C80 H80B 107.4 . . ?
C78 C80 H80A 108.3 . . ?
C78 C80 H80B 108.3 . . ?
C81 C80 H80A 108.3 . . ?
C81 C80 H80B 108.3 . . ?
C81 C80 C78 116.1(3) . . ?
C62 C61 H61 118.5 . . ?
C60 C61 H61 118.5 . . ?
C60 C61 C62 123.0(3) . . ?
N31 C78 C80 115.0(3) . . ?
N31 C78 C77 122.2(3) . . ?
C77 C78 C80 122.8(3) . . ?
H87A C87 H87B 107.7 . . ?
C15 C87 H87A 108.8 . . ?
C15 C87 H87B 108.8 . . ?
C15 C87 C19 114.0(3) . . ?
C19 C87 H87A 108.8 . . ?
C19 C87 H87B 108.8 . . ?
O7 C8 C39 111.7(3) . . ?
O9 C8 O7 122.8(3) . . ?
O9 C8 C39 125.5(3) . . ?
N33 C85 C84 108.6(2) . . ?
N33 C85 C14 109.1(2) . . ?
N33 C85 C12 113.4(3) . . ?
C84 C85 C14 108.3(3) . . ?
C84 C85 C12 110.0(2) . . ?
C14 C85 C12 107.4(3) . . ?
O21 C15 C16 111.8(3) . . ?
O21 C15 C87 108.2(2) . . ?
O21 C15 H15 109.3 . . ?
C16 C15 H15 109.3 . . ?
C87 C15 C16 108.7(2) . . ?
C87 C15 H15 109.3 . . ?
N31 C74 C68 116.1(2) . . ?
N31 C74 C75 122.2(3) . . ?
C75 C74 C68 121.7(2) . . ?
N32 C70 C67 116.6(2) . . ?
N32 C70 C71 122.1(3) . . ?
C71 C70 C67 121.3(3) . . ?
C61 C62 C63 117.1(3) . . ?
C61 C62 C65 120.2(3) . . ?
C63 C62 C65 122.8(3) . . ?
C39 C40 H40 119.5 . . ?
C41 C40 C39 120.9(3) . . ?
C41 C40 H40 119.5 . . ?
N36 C17 C16 108.0(2) . . ?
N36 C17 C88 109.6(2) . . ?
N36 C17 C44 113.0(3) . . ?
C16 C17 C88 107.8(3) . . ?
C16 C17 C44 110.3(2) . . ?
C88 C17 C44 108.0(2) . . ?
C86 C6 H6A 108.9 . . ?
C86 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
C1 C6 C86 113.3(3) . . ?
C1 C6 H6A 108.9 . . ?
C1 C6 H6B 108.9 . . ?
N36 C19 C87 108.4(3) . . ?
N36 C19 C46 108.1(2) . . ?
N36 C19 C45 114.2(3) . . ?
C46 C19 C87 106.7(3) . . ?
C46 C19 C45 108.6(3) . . ?
C45 C19 C87 110.5(3) . . ?
N34 C35 C36 113.9(2) . . ?
N34 C35 H35A 108.8 . . ?
N34 C35 H35B 108.8 . . ?
C36 C35 H35A 108.8 . . ?
C36 C35 H35B 108.8 . . ?
H35A C35 H35B 107.7 . . ?
N34 C32 H32 127.5 . . ?
N34 C32 C33 105.1(3) . . ?
C33 C32 H32 127.5 . . ?
C83 C67 H67A 109.4 . . ?
C83 C67 H67B 109.4 . . ?
C70 C67 C83 111.0(2) . . ?
C70 C67 H67A 109.4 . . ?
C70 C67 H67B 109.4 . . ?
H67A C67 H67B 108.0 . . ?
C17 C88 H88A 109.5 . . ?
C17 C88 H88B 109.5 . . ?
C17 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C59 C60 H60 120.6 . . ?
C61 C60 C59 118.8(3) . . ?
C61 C60 H60 120.6 . . ?
O48 C52 C54 125.2(4) . . ?
C55 C52 O48 116.2(3) . . ?
C55 C52 C54 118.7(4) . . ?
C73 C72 H72 120.2 . . ?
C73 C72 C71 119.7(3) . . ?
C71 C72 H72 120.2 . . ?
C86 C10 H10A 109.5 . . ?
C86 C10 H10B 109.5 . . ?
C86 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N35 C33 C29 121.9(3) . . ?
C32 C33 N35 107.8(3) . . ?
C32 C33 C29 130.1(3) . . ?
C59 C64 H64 120.0 . . ?
C59 C64 C63 119.9(3) . . ?
C63 C64 H64 120.0 . . ?
C37 C38 C39 120.1(3) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
O7 C1 C84 110.8(2) . . ?
O7 C1 C6 106.9(3) . . ?
O7 C1 H1 110.1 . . ?
C84 C1 H1 110.1 . . ?
C6 C1 C84 108.9(2) . . ?
C6 C1 H1 110.1 . . ?
C70 C71 H71 120.6 . . ?
C72 C71 C70 118.9(3) . . ?
C72 C71 H71 120.6 . . ?
C52 C54 H54 120.0 . . ?
C52 C54 C57 120.1(4) . . ?
C57 C54 H54 120.0 . . ?
C62 C63 C64 121.2(3) . . ?
C62 C63 H63 119.4 . . ?
C64 C63 H63 119.4 . . ?
C78 C77 H77 120.6 . . ?
C76 C77 C78 118.9(3) . . ?
C76 C77 H77 120.6 . . ?
C80 C81 H81A 109.0 . . ?
C80 C81 H81B 109.0 . . ?
C80 C81 C82 113.0(3) . . ?
H81A C81 H81B 107.8 . . ?
C82 C81 H81A 109.0 . . ?
C82 C81 H81B 109.0 . . ?
C74 C75 H75 120.5 . . ?
C76 C75 C74 119.0(3) . . ?
C76 C75 H75 120.5 . . ?
C17 C44 H44A 109.5 . . ?
C17 C44 H44B 109.5 . . ?
C17 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C54 C57 H57 118.8 . . ?
C48 C57 C54 122.4(3) . . ?
C48 C57 H57 118.8 . . ?
O47 C56 H56A 110.2 . . ?
O47 C56 H56B 110.2 . . ?
O47 C56 C53 107.4(3) . . ?
H56A C56 H56B 108.5 . . ?
C53 C56 H56A 110.2 . . ?
C53 C56 H56B 110.2 . . ?
C19 C46 H46A 109.5 . . ?
C19 C46 H46B 109.5 . . ?
C19 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C85 C14 H14A 109.5 . . ?
C85 C14 H14B 109.5 . . ?
C85 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O48 C49 H49 124.1 . . ?
O48 C49 C51 111.8(4) . . ?
C51 C49 H49 124.1 . . ?
C81 C82 H82A 108.9 . . ?
C81 C82 H82B 108.9 . . ?
H82A C82 H82B 107.7 . . ?
C48 C82 C81 113.5(3) . . ?
C48 C82 H82A 108.9 . . ?
C48 C82 H82B 108.9 . . ?
C52 C55 H55 119.7 . . ?
C52 C55 C58 120.6(4) . . ?
C58 C55 H55 119.7 . . ?
C77 C76 H76 120.4 . . ?
C75 C76 C77 119.3(3) . . ?
C75 C76 H76 120.4 . . ?
C57 C48 C82 122.0(3) . . ?
C57 C48 C58 116.0(3) . . ?
C58 C48 C82 121.9(4) . . ?
C36 C41 H41 119.7 . . ?
C40 C41 C36 120.7(3) . . ?
C40 C41 H41 119.7 . . ?
O21 C22 H22A 109.8 . . ?
O21 C22 H22B 109.8 . . ?
O21 C22 C23 109.3(3) . . ?
H22A C22 H22B 108.3 . . ?
C23 C22 H22A 109.8 . . ?
C23 C22 H22B 109.8 . . ?
C85 C12 H12A 109.5 . . ?
C85 C12 H12B 109.5 . . ?
C85 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C86 C13 H13A 109.5 . . ?
C86 C13 H13B 109.5 . . ?
C86 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C33 C29 H29A 108.3 . . ?
C33 C29 H29B 108.3 . . ?
H29A C29 H29B 107.4 . . ?
C28 C29 C33 116.1(3) . . ?
C28 C29 H29A 108.3 . . ?
C28 C29 H29B 108.3 . . ?
C83 C65 H65A 108.8 . . ?
C83 C65 H65B 108.8 . . ?
C62 C65 C83 113.9(3) . . ?
C62 C65 H65A 108.8 . . ?
C62 C65 H65B 108.8 . . ?
H65A C65 H65B 107.7 . . ?
C56 C53 H53A 108.5 . . ?
C56 C53 H53B 108.5 . . ?
H53A C53 H53B 107.5 . . ?
C51 C53 C56 114.9(3) . . ?
C51 C53 H53A 108.5 . . ?
C51 C53 H53B 108.5 . . ?
C55 C58 C48 122.0(4) . . ?
C55 C58 H58 119.0 . . ?
C48 C58 H58 119.0 . . ?
C49 C51 C53 114.4(4) . . ?
C49 C51 H51A 108.7 . . ?
C49 C51 H51B 108.7 . . ?
C53 C51 H51A 108.7 . . ?
C53 C51 H51B 108.7 . . ?
H51A C51 H51B 107.6 . . ?
C19 C45 H45A 109.5 . . ?
C19 C45 H45B 109.5 . . ?
C19 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C29 C28 H28A 110.0 . . ?
C29 C28 H28B 110.0 . . ?
C29 C28 C27 108.6(4) . . ?
H28A C28 H28B 108.4 . . ?
C27 C28 H28A 110.0 . . ?
C27 C28 H28B 110.0 . . ?
H24A C24 H24B 108.2 . . ?
C23 C24 H24A 109.7 . . ?
C23 C24 H24B 109.7 . . ?
C25 C24 H24A 109.7 . . ?
C25 C24 H24B 109.7 . . ?
C25 C24 C23 110.0(5) . . ?
C22 C23 H23A 107.5 . . ?
C22 C23 H23B 107.5 . . ?
C24 C23 C22 119.5(3) . . ?
C24 C23 H23A 107.5 . . ?
C24 C23 H23B 107.5 . . ?
H23A C23 H23B 107.0 . . ?
C24 C25 H25A 108.7 . . ?
C24 C25 H25B 108.7 . . ?
C24 C25 C26 114.2(4) . . ?
H25A C25 H25B 107.6 . . ?
C26 C25 H25A 108.7 . . ?
C26 C25 H25B 108.7 . . ?
C25 C26 H26A 108.5 . . ?
C25 C26 H26B 108.5 . . ?
H26A C26 H26B 107.5 . . ?
C27 C26 C25 114.9(4) . . ?
C27 C26 H26A 108.5 . . ?
C27 C26 H26B 108.5 . . ?
C28 C27 H27A 108.5 . . ?
C28 C27 H27B 108.5 . . ?
C26 C27 C28 115.1(5) . . ?
C26 C27 H27A 108.5 . . ?
C26 C27 H27B 108.5 . . ?
H27A C27 H27B 107.5 . . ?

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
S1 S2 N36 C17 119.68(17) 2_656 . . . ?
S1 S2 N36 C19 -97.13(18) 2_656 . . . ?
S1 N33 C86 C6 -175.09(17) . . . . ?
S1 N33 C86 C10 -57.8(3) . . . . ?
S1 N33 C86 C13 61.2(3) . . . . ?
S1 N33 C85 C84 173.91(16) . . . . ?
S1 N33 C85 C14 56.1(3) . . . . ?
S1 N33 C85 C12 -63.5(3) . . . . ?
S2 S1 N33 C86 91.28(17) 2_656 . . . ?
S2 S1 N33 C85 -127.21(15) 2_656 . . . ?
S2 N36 C17 C16 -171.80(19) . . . . ?
S2 N36 C17 C88 -54.6(3) . . . . ?
S2 N36 C17 C44 65.8(3) . . . . ?
S2 N36 C19 C87 173.20(18) . . . . ?
S2 N36 C19 C46 57.9(3) . . . . ?
S2 N36 C19 C45 -63.2(3) . . . . ?
N32 C68 C73 C72 -2.4(4) . . . . ?
N32 C68 C74 N31 38.6(4) . . . . ?
N32 C68 C74 C75 -141.9(3) . . . . ?
N32 C70 C67 C83 92.5(3) . . . . ?
N32 C70 C71 C72 -1.7(5) . . . . ?
O21 C22 C23 C24 52.1(6) . . . . ?
N31 C78 C77 C76 -1.2(5) . . . . ?
N31 C74 C75 C76 -0.8(5) . . . . ?
O47 C59 C60 C61 178.7(3) . . . . ?
O47 C59 C64 C63 -178.6(3) . . . . ?
O47 C56 C53 C51 -67.1(4) . . . . ?
N33 C86 C6 C1 -50.7(3) . . . . ?
N34 C32 C33 N35 -0.9(4) . . . . ?
N34 C32 C33 C29 -175.9(4) . . . . ?
O48 C52 C54 C57 173.7(3) . . . . ?
O48 C52 C55 C58 -174.2(3) . . . . ?
O48 C49 C51 C53 -172.1(3) . . . . ?
C68 N32 C70 C67 -176.6(2) . . . . ?
C68 N32 C70 C71 1.0(4) . . . . ?
C68 C73 C72 C71 1.7(5) . . . . ?
C68 C74 C75 C76 179.8(3) . . . . ?
C73 C68 C74 N31 -141.5(3) . . . . ?
C73 C68 C74 C75 37.9(4) . . . . ?
C73 C72 C71 C70 0.3(5) . . . . ?
C37 C36 C35 N34 -141.7(3) . . . . ?
C37 C36 C41 C40 2.3(5) . . . . ?
C86 N33 C85 C84 -47.2(3) . . . . ?
C86 N33 C85 C14 -165.0(3) . . . . ?
C86 N33 C85 C12 75.4(4) . . . . ?
C86 C6 C1 O7 178.5(2) . . . . ?
C86 C6 C1 C84 58.8(3) . . . . ?
C36 C37 C38 C39 -1.1(5) . . . . ?
C39 C40 C41 C36 -1.5(5) . . . . ?
N35 C33 C29 C28 -70.0(5) . . . . ?
C59 O47 C56 C53 169.4(3) . . . . ?
C59 C64 C63 C62 -0.4(5) . . . . ?
N30 N34 C35 C36 -92.5(3) . . . . ?
N30 N34 C32 C33 -0.1(4) . . . . ?
N30 N35 C33 C32 1.7(4) . . . . ?
N30 N35 C33 C29 177.2(4) . . . . ?
C80 C78 C77 C76 178.0(3) . . . . ?
C80 C81 C82 C48 -61.4(4) . . . . ?
C61 C62 C63 C64 -0.6(4) . . . . ?
C61 C62 C65 C83 83.0(4) . . . . ?
C78 N31 C74 C68 179.6(2) . . . . ?
C78 N31 C74 C75 0.1(4) . . . . ?
C78 C80 C81 C82 -175.8(3) . . . . ?
C78 C77 C76 C75 0.5(5) . . . . ?
C8 O7 C1 C84 -89.6(3) . . . . ?
C8 O7 C1 C6 151.9(2) . . . . ?
C8 C39 C40 C41 179.1(3) . . . . ?
C8 C39 C38 C37 -177.9(3) . . . . ?
C85 N33 C86 C6 46.5(3) . . . . ?
C85 N33 C86 C10 163.7(3) . . . . ?
C85 N33 C86 C13 -77.2(4) . . . . ?
C85 C84 C1 O7 -176.9(2) . . . . ?
C85 C84 C1 C6 -59.6(3) . . . . ?
C15 O21 C22 C23 175.1(3) . . . . ?
C15 C16 C17 N36 -51.9(3) . . . . ?
C15 C16 C17 C88 -170.2(2) . . . . ?
C15 C16 C17 C44 72.1(3) . . . . ?
C15 C87 C19 N36 50.6(3) . . . . ?
C15 C87 C19 C46 166.8(3) . . . . ?
C15 C87 C19 C45 -75.3(4) . . . . ?
C74 N31 C78 C80 -178.4(2) . . . . ?
C74 N31 C78 C77 0.8(4) . . . . ?
C74 C68 C73 C72 177.7(3) . . . . ?
C74 C75 C76 C77 0.4(5) . . . . ?
C70 N32 C68 C73 1.1(4) . . . . ?
C70 N32 C68 C74 -179.1(2) . . . . ?
C62 C61 C60 C59 0.1(5) . . . . ?
C40 C39 C8 O7 -4.8(4) . . . . ?
C40 C39 C8 O9 176.3(3) . . . . ?
C40 C39 C38 C37 1.9(4) . . . . ?
C17 N36 C19 C87 -46.5(3) . . . . ?
C17 N36 C19 C46 -161.8(3) . . . . ?
C17 N36 C19 C45 77.1(4) . . . . ?
C17 C16 C15 O21 178.7(2) . . . . ?
C17 C16 C15 C87 59.3(3) . . . . ?
C19 N36 C17 C16 47.4(3) . . . . ?
C19 N36 C17 C88 164.6(3) . . . . ?
C19 N36 C17 C44 -74.9(3) . . . . ?
C19 C87 C15 O21 -180.0(3) . . . . ?
C19 C87 C15 C16 -58.3(3) . . . . ?
C35 N34 N30 N35 180.0(3) . . . . ?
C35 N34 C32 C33 -178.8(3) . . . . ?
C35 C36 C41 C40 179.7(3) . . . . ?
C32 N34 N30 N35 1.1(4) . . . . ?
C32 N34 C35 C36 86.1(4) . . . . ?
C32 C33 C29 C28 104.4(5) . . . . ?
C67 C83 C65 C62 72.5(4) . . . . ?
C67 C70 C71 C72 175.8(3) . . . . ?
C60 C59 C64 C63 1.2(5) . . . . ?
C60 C61 C62 C63 0.7(4) . . . . ?
C60 C61 C62 C65 -179.4(3) . . . . ?
C52 O48 C49 C51 -153.6(3) . . . . ?
C52 C54 C57 C48 1.0(5) . . . . ?
C52 C55 C58 C48 -0.1(5) . . . . ?
C10 C86 C6 C1 -168.8(2) . . . . ?
C33 N35 N30 N34 -1.7(4) . . . . ?
C33 C29 C28 C27 -49.3(5) . . . . ?
C64 C59 C60 C61 -1.0(5) . . . . ?
C38 C37 C36 C35 -178.4(3) . . . . ?
C38 C37 C36 C41 -1.0(4) . . . . ?
C38 C39 C8 O7 175.0(3) . . . . ?
C38 C39 C8 O9 -3.9(5) . . . . ?
C38 C39 C40 C41 -0.6(5) . . . . ?
C1 O7 C8 O9 -0.9(4) . . . . ?
C1 O7 C8 C39 -179.9(2) . . . . ?
C1 C84 C85 N33 52.0(3) . . . . ?
C1 C84 C85 C14 170.3(2) . . . . ?
C1 C84 C85 C12 -72.6(3) . . . . ?
C71 C70 C67 C83 -85.2(4) . . . . ?
C54 C52 C55 C58 5.0(5) . . . . ?
C54 C57 C48 C82 -172.8(3) . . . . ?
C54 C57 C48 C58 3.7(5) . . . . ?
C63 C62 C65 C83 -97.2(4) . . . . ?
C81 C80 C78 N31 176.3(3) . . . . ?
C81 C80 C78 C77 -3.0(4) . . . . ?
C81 C82 C48 C57 95.8(4) . . . . ?
C81 C82 C48 C58 -80.6(4) . . . . ?
C57 C48 C58 C55 -4.2(5) . . . . ?
C56 O47 C59 C60 -172.1(3) . . . . ?
C56 O47 C59 C64 7.7(5) . . . . ?
C56 C53 C51 C49 -68.5(4) . . . . ?
C49 O48 C52 C54 -11.6(4) . . . . ?
C49 O48 C52 C55 167.5(3) . . . . ?
C82 C48 C58 C55 172.4(3) . . . . ?
C55 C52 C54 C57 -5.4(5) . . . . ?
C41 C36 C35 N34 41.0(4) . . . . ?
C22 O21 C15 C16 78.6(3) . . . . ?
C22 O21 C15 C87 -161.6(3) . . . . ?
C13 C86 C6 C1 74.6(3) . . . . ?
C29 C28 C27 C26 -170.1(5) . . . . ?
C65 C83 C67 C70 177.3(3) . . . . ?
C65 C62 C63 C64 179.6(3) . . . . ?
C24 C25 C26 C27 -178.9(5) . . . . ?
C23 C24 C25 C26 174.7(4) . . . . ?
C25 C24 C23 C22 66.4(6) . . . . ?
C25 C26 C27 C28 -165.6(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.076 -0.019 0.333 9.9 0.0 ?
2 0.076 0.019 0.667 9.9 0.0 ?
3 -0.584 0.500 1.000 586.9 121.6 '2 C6H14'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.422
_oxdiff_exptl_absorpt_empirical_full_min 0.669
