# Electronic Supplementary Material (ESI) for Energy & Environmental Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_tx13582_auto
_database_code_depnum_ccdc_archive 'CCDC 2299831'
loop_
_audit_author_name
_audit_author_address
'Yonghai Li'
;Qingdao Institute of Bioenergy and Bioprocess Technology, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-10-08 deposited with the CCDC.	2024-05-14 downloaded from the CCDC.
;
_audit_creation_date             2023-09-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(C H Cl3), C90 H74 N4 O2 S4'
_chemical_formula_sum            'C94 H78 Cl12 N4 O2 S4'
_chemical_formula_weight         1849.24
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     CHNOS
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'
Cl Cl 0.3639 0.7018 '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                   10.70790(10)
_cell_length_b                   19.7519(2)
_cell_length_c                   21.8828(2)
_cell_angle_alpha                75.6190(10)
_cell_angle_beta                 85.3700(10)
_cell_angle_gamma                82.8160(10)
_cell_volume                     4442.08(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    37472
_cell_measurement_temperature    169.98(10)
_cell_measurement_theta_max      75.4330
_cell_measurement_theta_min      2.0840
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.708
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.94a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1908
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            62824
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.667
_diffrn_reflns_theta_min         2.087
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.98(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_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   -110.00 -26.00   0.50    2.00    --  -47.20 -75.00 -68.00  168
  2  ω    -68.00 -18.00   0.50    2.00    --  -47.20  75.00  58.00  100
  3  ω     27.00 111.00   0.50    2.00    --   47.20  75.00  58.00  168
  4  ω    -18.00   8.00   0.50    2.00    --   47.20 -75.00 -68.00   52
  5  ω     75.00 102.00   0.50    5.00    --  103.25 -75.00 -68.00   54
  6  ω     88.00 175.00   0.50    5.00    --  103.25  75.00  58.00  174
  7  ω   -157.00 -82.00   0.50    5.00    -- -104.50 -75.00 -68.00  150
  8  ω    -68.00 -42.00   0.50    5.00    -- -104.50  75.00  58.00   52
  9  ω    -14.00  19.00   0.50    2.00    --  -47.20  19.00-150.00   66
 10  ω    -21.00   6.00   0.50    2.00    --  -47.20  19.00-180.00   54
 11  ω    -23.00  18.00   0.50    2.00    --  -47.20  19.00   0.00   82
 12  ω    -38.00  21.00   0.50    2.00    --  -47.20  38.00-120.00  118
 13  ω     -3.00  27.00   0.50    2.00    --  -47.20  19.00  60.00   60
 14  ω    -92.00 -13.00   0.50    2.00    --  -47.20 125.00  60.00  158
 15  ω     20.00  59.00   0.50    2.00    --   47.20 -75.00 -68.00   78
 16  ω     98.00 178.00   0.50    5.00    --  103.25  15.00-150.00  160
 17  ω     36.00  86.00   0.50    5.00    --  103.25-125.00 -60.00  100
 18  ω     31.00  56.00   0.50    5.00    --  103.25 -61.00  30.00   50
 19  ω     55.00  93.00   0.50    5.00    --  103.25 -94.00 120.00   76
 20  ω     32.00  57.00   0.50    5.00    --  103.25 -94.00-120.00   50
 21  ω     35.00  86.00   0.50    5.00    --  103.25-125.00 150.00  102
 22  ω     41.00  75.00   0.50    5.00    --  103.25 -61.00  90.00   68
 23  ω     66.00  92.00   0.50    5.00    --  103.25 -94.00-120.00   52
 24  ω     35.00 111.00   0.50    5.00    --  103.25-125.00  90.00  152
 25  ω    -69.00 -36.00   0.50    5.00    -- -104.50 125.00-150.00   66
 26  ω   -131.00 -61.00   0.50    5.00    -- -104.50 153.00-107.50  140
 27  ω    -61.00 -32.00   0.50    5.00    -- -104.50  61.00 120.00   58
 28  ω   -111.00 -35.00   0.50    5.00    -- -104.50 125.00 -90.00  152
 29  ω   -124.00 -74.00   0.50    5.00    -- -104.50 142.00  84.64  100
 30  ω   -174.00 -91.00   0.50    5.00    -- -104.50 -51.00 -15.49  166
 31  ω   -129.00 -90.00   0.50    5.00    -- -104.50 -48.00 143.15   78
 32  ω   -172.00-146.00   0.50    5.00    -- -104.50 -48.00 143.15   52
 33  ω   -126.00 -86.00   0.50    5.00    -- -104.50 -94.00  60.00   80
 34  ω   -173.00-145.00   0.50    5.00    -- -104.50 -94.00  60.00   56
 35  ω   -106.00 -75.00   0.50    5.00    -- -104.50-125.00  90.00   62
 36  ω    -69.00 -36.00   0.50    5.00    -- -104.50 125.00 -30.00   66
 37  ω   -126.00 -73.00   0.50    5.00    -- -104.50 145.00 117.58  106
 38  ω    -57.00 -32.00   0.50    5.00    -- -104.50 145.00 117.58   50
 39  ω   -111.00 -39.00   0.50    5.00    -- -104.50 125.00-180.00  144
 40  ω   -100.00 -53.00   0.50    5.00    -- -104.50  77.00 150.00   94
 41  ω   -111.00 -85.00   0.50    5.00    -- -104.50 125.00 -30.00   52
 42  ω   -111.00 -69.00   0.50    5.00    -- -104.50 125.00   0.00   84
 43  ω   -168.00-128.00   0.50    5.00    -- -104.50-125.00  90.00   80
 44  ω   -174.00 -92.00   0.50    5.00    -- -104.50 -50.00   3.92  164
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0899515000
_diffrn_orient_matrix_UB_12      -0.0106006000
_diffrn_orient_matrix_UB_13      0.0593812000
_diffrn_orient_matrix_UB_21      -0.0161088000
_diffrn_orient_matrix_UB_22      0.0798634000
_diffrn_orient_matrix_UB_23      -0.0055231000
_diffrn_orient_matrix_UB_31      -0.1128426000
_diffrn_orient_matrix_UB_32      0.0083844000
_diffrn_orient_matrix_UB_33      -0.0417080000
_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              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15515
_reflns_number_total             17871
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.253
_refine_diff_density_min         -0.774
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1073
_refine_ls_number_reflns         17871
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0461
_refine_ls_restrained_S_all      1.062
_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)+(0.0637P)²+3.1189P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1235
_refine_ls_wR_factor_ref         0.1286
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid bond restraints
 C64, C65
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3. Others
 Sof(Cl8A)=Sof(Cl9A)=Sof(C92A)=Sof(H92A)=1-FVAR(1)
 Sof(Cl8)=Sof(Cl9)=Sof(C92)=Sof(H92)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C90(H90), C91(H91), C92(H92), C92A(H92A), C93(H93)
4.b Secondary CH2 refined with riding coordinates:
 C47(H47A,H47B), C48(H48A,H48B), C49(H49A,H49B), C50(H50A,H50B), C51(H51A,
 H51B), C58(H58A,H58B), C59(H59A,H59B), C60(H60A,H60B), C61(H61A,H61B),
 C68(H68A,H68B), C69(H69A,H69B), C70(H70A,H70B), C71(H71A,H71B), C72(H72A,H72B),
  C79(H79A,H79B), C80(H80A,H80B), C81(H81A,H81B), C82(H82A,H82B), C83(H83A,
 H83B), C94(H94A,H94B)
4.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C13(H13), C15(H15), C23(H23), C26(H26),
 C32(H32), C34(H34), C38(H38), C39(H39), C40(H40), C41(H41), C53(H53), C54(H54),
  C55(H55), C56(H56), C57(H57), C63(H63), C64(H64), C65(H65), C66(H66),
 C67(H67), C74(H74), C75(H75), C76(H76), C77(H77), C78(H78), C85(H85), C86(H86),
  C87(H87), C88(H88), C89(H89)
;
_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
Cl1 Cl 0.60487(5) 0.88939(3) 0.62284(3) 0.04144(13) Uani 1 1 d . . . . .
Cl2 Cl 0.78749(8) 0.82170(5) 0.54637(4) 0.0731(2) Uani 1 1 d . . . . .
Cl3 Cl 0.65523(6) 0.73760(3) 0.65155(4) 0.05557(17) Uani 1 1 d . . . . .
C90 C 0.7197(2) 0.81798(12) 0.62228(11) 0.0372(5) Uani 1 1 d . . . . .
H90 H 0.787553 0.820065 0.650398 0.045 Uiso 1 1 calc R U . . .
Cl4 Cl 0.55450(9) -0.42064(6) 0.87674(6) 0.0904(3) Uani 1 1 d . . . . .
Cl5 Cl 0.36682(12) -0.49559(5) 0.84471(5) 0.0931(3) Uani 1 1 d . . . . .
Cl6 Cl 0.34530(12) -0.46048(8) 0.96396(6) 0.1133(4) Uani 1 1 d . . . . .
C91 C 0.3958(3) -0.43454(15) 0.88486(17) 0.0625(8) Uani 1 1 d . . . . .
H91 H 0.345751 -0.388978 0.865856 0.075 Uiso 1 1 calc R U . . .
Cl7 Cl -0.24100(8) -0.15032(5) 1.07859(4) 0.0687(2) Uani 1 1 d . . . . .
Cl8 Cl 0.02344(17) -0.1490(3) 1.07381(11) 0.1024(16) Uani 0.539(8) 1 d . . P A
1
Cl9 Cl -0.0920(5) -0.1525(3) 0.9637(2) 0.0785(10) Uani 0.539(8) 1 d . . P A 1
C92 C -0.0987(12) -0.1799(6) 1.0440(7) 0.067(3) Uani 0.539(8) 1 d . . P A 1
H92 H -0.087656 -0.232479 1.056081 0.080 Uiso 0.539(8) 1 calc R U P A 1
Cl8A Cl -0.0144(6) -0.0813(6) 1.06273(18) 0.157(4) Uani 0.461(8) 1 d . . P A 2
Cl9A Cl -0.0861(8) -0.1365(5) 0.9604(3) 0.121(3) Uani 0.461(8) 1 d . . P A 2
C92A C -0.0810(15) -0.1518(9) 1.0458(6) 0.082(4) Uani 0.461(8) 1 d . . P A 2
H92A H -0.031102 -0.197714 1.063921 0.098 Uiso 0.461(8) 1 calc R U P A 2
Cl10 Cl 0.59017(7) 0.10514(4) 0.89276(3) 0.05354(16) Uani 1 1 d . . . . .
Cl11 Cl 0.81097(6) 0.03935(3) 0.83485(4) 0.05935(19) Uani 1 1 d . . . . .
Cl12 Cl 0.76593(6) 0.19048(3) 0.81129(4) 0.05264(16) Uani 1 1 d . . . . .
C93 C 0.6950(2) 0.11148(12) 0.82676(11) 0.0371(5) Uani 1 1 d . . . . .
H93 H 0.645587 0.112718 0.789535 0.044 Uiso 1 1 calc R U . . .
S1 S 0.05676(4) 0.79069(2) 0.67196(2) 0.02479(10) Uani 1 1 d . . . . .
S2 S 0.38991(4) 0.65315(2) 0.68733(2) 0.02606(10) Uani 1 1 d . . . . .
S3 S 0.36082(4) 0.14233(2) 0.75791(2) 0.02419(10) Uani 1 1 d . . . . .
S4 S 0.02436(4) 0.27686(2) 0.74368(2) 0.02813(11) Uani 1 1 d . . . . .
O1 O -0.10335(13) 0.90573(7) 0.66559(8) 0.0367(3) Uani 1 1 d . . . . .
O2 O 0.52267(13) 0.02786(7) 0.77429(8) 0.0345(3) Uani 1 1 d . . . . .
N1 N 0.1896(2) 1.21426(10) 0.59742(10) 0.0430(5) Uani 1 1 d . . . . .
N2 N 0.42447(18) 1.02066(11) 0.62318(11) 0.0458(5) Uani 1 1 d . . . . .
N3 N 0.22883(19) -0.28264(10) 0.84161(11) 0.0455(5) Uani 1 1 d . . . . .
N4 N -0.00284(17) -0.09077(10) 0.81400(10) 0.0404(4) Uani 1 1 d . . . . .
C1 C 0.07977(17) 0.96905(10) 0.65307(9) 0.0236(4) Uani 1 1 d . . . . .
C2 C 0.08969(17) 1.04465(9) 0.64242(9) 0.0237(4) Uani 1 1 d . . . . .
C3 C -0.03958(18) 1.07984(10) 0.64875(9) 0.0253(4) Uani 1 1 d . . . . .
C4 C -0.0843(2) 1.14953(10) 0.64833(10) 0.0312(4) Uani 1 1 d . . . . .
H4 H -0.027893 1.184175 0.643655 0.037 Uiso 1 1 calc R U . . .
C5 C -0.2141(2) 1.16667(11) 0.65497(11) 0.0344(4) Uani 1 1 d . . . . .
H5 H -0.245896 1.213688 0.655296 0.041 Uiso 1 1 calc R U . . .
C6 C -0.29837(19) 1.11691(11) 0.66113(10) 0.0329(4) Uani 1 1 d . . . . .
H6 H -0.386448 1.130660 0.664193 0.039 Uiso 1 1 calc R U . . .
C7 C -0.25490(18) 1.04768(11) 0.66284(10) 0.0300(4) Uani 1 1 d . . . . .
H7 H -0.311741 1.013236 0.667553 0.036 Uiso 1 1 calc R U . . .
C8 C -0.12544(18) 1.02993(10) 0.65745(9) 0.0256(4) Uani 1 1 d . . . . .
C9 C -0.05618(18) 0.96033(10) 0.65952(9) 0.0261(4) Uani 1 1 d . . . . .
C10 C 0.19575(18) 1.07905(10) 0.62685(9) 0.0265(4) Uani 1 1 d . . . . .
C11 C 0.19082(19) 1.15433(11) 0.61141(10) 0.0303(4) Uani 1 1 d . . . . .
C12 C 0.32190(19) 1.04514(10) 0.62413(10) 0.0310(4) Uani 1 1 d . . . . .
C13 C 0.17704(17) 0.91639(10) 0.65657(9) 0.0238(4) Uani 1 1 d . . . . .
H13 H 0.257881 0.932721 0.651600 0.029 Uiso 1 1 calc R U . . .
C14 C 0.18173(17) 0.84234(10) 0.66612(9) 0.0236(4) Uani 1 1 d . . . . .
C15 C 0.29785(17) 0.80083(10) 0.67020(9) 0.0241(4) Uani 1 1 d . . . . .
H15 H 0.376525 0.819093 0.667882 0.029 Uiso 1 1 calc R U . . .
C16 C 0.28565(17) 0.72990(10) 0.67803(9) 0.0242(4) Uani 1 1 d . . . . .
C17 C 0.16028(17) 0.71589(10) 0.67829(9) 0.0243(4) Uani 1 1 d . . . . .
C18 C 0.14869(17) 0.64427(10) 0.68461(9) 0.0252(4) Uani 1 1 d . . . . .
C19 C 0.26441(17) 0.60483(10) 0.68956(9) 0.0253(4) Uani 1 1 d . . . . .
C20 C 0.25024(17) 0.53145(10) 0.69671(9) 0.0246(4) Uani 1 1 d . . . . .
C21 C 0.11925(17) 0.52659(9) 0.69719(9) 0.0239(4) Uani 1 1 d . . . . .
C22 C 0.04376(17) 0.59928(9) 0.68679(9) 0.0252(4) Uani 1 1 d . . . . .
C23 C 0.33873(17) 0.47216(9) 0.70312(9) 0.0247(4) Uani 1 1 d . . . . .
H23 H 0.426557 0.476105 0.701188 0.030 Uiso 1 1 calc R U . . .
C24 C 0.29392(17) 0.40764(10) 0.71237(9) 0.0240(4) Uani 1 1 d . . . . .
C25 C 0.16242(17) 0.40217(9) 0.71490(9) 0.0241(4) Uani 1 1 d . . . . .
C26 C 0.07405(17) 0.46197(10) 0.70630(9) 0.0248(4) Uani 1 1 d . . . . .
H26 H -0.013638 0.458278 0.706721 0.030 Uiso 1 1 calc R U . . .
C27 C 0.37037(17) 0.33597(9) 0.72042(9) 0.0233(4) Uani 1 1 d . . . . .
C28 C 0.26570(17) 0.28920(9) 0.73217(9) 0.0235(4) Uani 1 1 d . . . . .
C29 C 0.14926(17) 0.32768(10) 0.72832(9) 0.0251(4) Uani 1 1 d . . . . .
C30 C 0.25563(17) 0.21674(10) 0.74752(9) 0.0237(4) Uani 1 1 d . . . . .
C31 C 0.13017(17) 0.20085(10) 0.75648(9) 0.0247(4) Uani 1 1 d . . . . .
C32 C 0.11970(17) 0.12915(10) 0.77219(9) 0.0252(4) Uani 1 1 d . . . . .
H32 H 0.041520 0.109695 0.780306 0.030 Uiso 1 1 calc R U . . .
C33 C 0.23713(17) 0.08870(9) 0.77474(9) 0.0239(4) Uani 1 1 d . . . . .
C34 C 0.24359(17) 0.01426(10) 0.78765(9) 0.0244(4) Uani 1 1 d . . . . .
H34 H 0.163348 -0.002877 0.795660 0.029 Uiso 1 1 calc R U . . .
C35 C 0.34175(17) -0.03786(10) 0.79091(9) 0.0235(4) Uani 1 1 d . . . . .
C36 C 0.47742(18) -0.02765(10) 0.78403(9) 0.0258(4) Uani 1 1 d . . . . .
C37 C 0.54872(18) -0.09796(10) 0.79181(9) 0.0269(4) Uani 1 1 d . . . . .
C38 C 0.67849(19) -0.11445(11) 0.78974(10) 0.0335(4) Uani 1 1 d . . . . .
H38 H 0.733648 -0.078871 0.782940 0.040 Uiso 1 1 calc R U . . .
C39 C 0.7248(2) -0.18451(12) 0.79792(12) 0.0408(5) Uani 1 1 d . . . . .
H39 H 0.813197 -0.197697 0.797154 0.049 Uiso 1 1 calc R U . . .
C40 C 0.6427(2) -0.23561(12) 0.80725(13) 0.0433(5) Uani 1 1 d . . . . .
H40 H 0.676271 -0.283382 0.812056 0.052 Uiso 1 1 calc R U . . .
C41 C 0.5122(2) -0.21883(11) 0.80977(11) 0.0358(5) Uani 1 1 d . . . . .
H41 H 0.457162 -0.254462 0.816422 0.043 Uiso 1 1 calc R U . . .
C42 C 0.46477(18) -0.14873(10) 0.80231(9) 0.0263(4) Uani 1 1 d . . . . .
C43 C 0.33378(18) -0.11365(10) 0.80356(8) 0.0238(4) Uani 1 1 d . . . . .
C44 C 0.22754(18) -0.14788(10) 0.81526(9) 0.0260(4) Uani 1 1 d . . . . .
C45 C 0.10070(19) -0.11434(10) 0.81473(10) 0.0295(4) Uani 1 1 d . . . . .
C46 C 0.23118(19) -0.22313(11) 0.82960(10) 0.0311(4) Uani 1 1 d . . . . .
C47 C -0.05488(17) 0.60433(10) 0.74116(10) 0.0288(4) Uani 1 1 d . . . . .
H47A H -0.104622 0.651050 0.730330 0.035 Uiso 1 1 calc R U . . .
H47B H -0.113452 0.568512 0.744075 0.035 Uiso 1 1 calc R U . . .
C48 C -0.00238(19) 0.59423(12) 0.80607(10) 0.0344(4) Uani 1 1 d . . . . .
H48A H 0.035352 0.637021 0.807568 0.041 Uiso 1 1 calc R U . . .
H48B H 0.065071 0.554383 0.812645 0.041 Uiso 1 1 calc R U . . .
C49 C -0.1052(2) 0.57969(15) 0.85946(13) 0.0493(6) Uani 1 1 d . . . . .
H49A H -0.176241 0.617242 0.850054 0.059 Uiso 1 1 calc R U . . .
H49B H -0.137122 0.534653 0.859891 0.059 Uiso 1 1 calc R U . . .
C50 C -0.0617(3) 0.57581(16) 0.92528(13) 0.0557(7) Uani 1 1 d . . . . .
H50A H -0.118320 0.548072 0.957217 0.067 Uiso 1 1 calc R U . . .
H50B H 0.024165 0.550511 0.929390 0.067 Uiso 1 1 calc R U . . .
C51 C -0.0602(3) 0.64693(16) 0.93951(14) 0.0596(7) Uani 1 1 d . . . . .
H51A H -0.145961 0.672405 0.935179 0.072 Uiso 1 1 calc R U . . .
H51B H -0.003092 0.674578 0.907827 0.072 Uiso 1 1 calc R U . . .
C52 C -0.0178(3) 0.64253(15) 1.00527(13) 0.0516(6) Uani 1 1 d . . . . .
C53 C 0.0953(3) 0.6647(2) 1.01327(16) 0.0714(9) Uani 1 1 d . . . . .
H53 H 0.146727 0.683857 0.977211 0.086 Uiso 1 1 calc R U . . .
C54 C 0.1353(4) 0.6595(3) 1.07273(18) 0.0838(11) Uani 1 1 d . . . . .
H54 H 0.213194 0.675629 1.077304 0.101 Uiso 1 1 calc R U . . .
C55 C 0.0626(3) 0.6310(2) 1.12567(15) 0.0724(10) Uani 1 1 d . . . . .
H55 H 0.090546 0.626742 1.166702 0.087 Uiso 1 1 calc R U . . .
C56 C -0.0507(3) 0.60880(19) 1.11835(15) 0.0665(8) Uani 1 1 d . . . . .
H56 H -0.101843 0.589530 1.154489 0.080 Uiso 1 1 calc R U . . .
C57 C -0.0904(3) 0.61440(17) 1.05893(14) 0.0580(7) Uani 1 1 d . . . . .
H57 H -0.168821 0.598773 1.054492 0.070 Uiso 1 1 calc R U . . .
C58 C 0.05882(19) 0.60501(11) 0.56620(10) 0.0334(4) Uani 1 1 d . . . . .
H58A H 0.080690 0.553670 0.572115 0.040 Uiso 1 1 calc R U . . .
H58B H 0.138311 0.626599 0.563517 0.040 Uiso 1 1 calc R U . . .
C59 C -0.0072(2) 0.63424(13) 0.50438(11) 0.0416(5) Uani 1 1 d . . . . .
H59A H -0.002766 0.685630 0.491212 0.050 Uiso 1 1 calc R U . . .
H59B H -0.097232 0.626430 0.511892 0.050 Uiso 1 1 calc R U . . .
C60 C 0.0487(2) 0.60147(14) 0.45050(11) 0.0422(5) Uani 1 1 d . . . . .
H60A H -0.001652 0.621927 0.412995 0.051 Uiso 1 1 calc R U . . .
H60B H 0.040732 0.550410 0.463024 0.051 Uiso 1 1 calc R U . . .
C61 C 0.1871(2) 0.61185(13) 0.43179(13) 0.0453(6) Uani 1 1 d . . . . .
H61A H 0.194174 0.662278 0.412637 0.054 Uiso 1 1 calc R U . . .
H61B H 0.236503 0.597765 0.470136 0.054 Uiso 1 1 calc R U . . .
C62 C 0.2417(2) 0.56924(13) 0.38542(12) 0.0390(5) Uani 1 1 d . . . . .
C63 C 0.2418(2) 0.59605(15) 0.32078(13) 0.0463(6) Uani 1 1 d . . . . .
H63 H 0.211052 0.643804 0.304052 0.056 Uiso 1 1 calc R U . . .
C64 C 0.2872(2) 0.55303(18) 0.27969(13) 0.0546(7) Uani 1 1 d . U . . .
H64 H 0.286247 0.571725 0.235301 0.065 Uiso 1 1 calc R U . . .
C65 C 0.3330(2) 0.48385(17) 0.30343(15) 0.0539(7) Uani 1 1 d . U . . .
H65 H 0.362822 0.454718 0.275548 0.065 Uiso 1 1 calc R U . . .
C66 C 0.3353(3) 0.45756(15) 0.36692(15) 0.0544(7) Uani 1 1 d . . . . .
H66 H 0.368256 0.410129 0.383430 0.065 Uiso 1 1 calc R U . . .
C67 C 0.2904(2) 0.49915(14) 0.40732(13) 0.0482(6) Uani 1 1 d . . . . .
H67 H 0.292438 0.479653 0.451565 0.058 Uiso 1 1 calc R U . . .
C68 C 0.45782(17) 0.31863(10) 0.77642(9) 0.0273(4) Uani 1 1 d . . . . .
H68A H 0.502763 0.271081 0.779275 0.033 Uiso 1 1 calc R U . . .
H68B H 0.522020 0.352278 0.766832 0.033 Uiso 1 1 calc R U . . .
C69 C 0.3942(2) 0.32062(11) 0.84070(10) 0.0332(4) Uani 1 1 d . . . . .
H69A H 0.330648 0.286576 0.851209 0.040 Uiso 1 1 calc R U . . .
H69B H 0.349481 0.368087 0.838617 0.040 Uiso 1 1 calc R U . . .
C70 C 0.4875(2) 0.30313(13) 0.89295(11) 0.0390(5) Uani 1 1 d . . . . .
H70A H 0.527562 0.254376 0.896982 0.047 Uiso 1 1 calc R U . . .
H70B H 0.554605 0.334892 0.880741 0.047 Uiso 1 1 calc R U . . .
C71 C 0.4270(3) 0.31004(14) 0.95679(12) 0.0473(6) Uani 1 1 d . . . . .
H71A H 0.351118 0.284536 0.965634 0.057 Uiso 1 1 calc R U . . .
H71B H 0.399220 0.360286 0.954518 0.057 Uiso 1 1 calc R U . . .
C72 C 0.5145(3) 0.28155(14) 1.01177(12) 0.0530(7) Uani 1 1 d . . . . .
H72A H 0.593080 0.304636 1.001546 0.064 Uiso 1 1 calc R U . . .
H72B H 0.473132 0.294428 1.050036 0.064 Uiso 1 1 calc R U . . .
C73 C 0.5483(3) 0.20300(14) 1.02635(11) 0.0465(6) Uani 1 1 d . . . . .
C74 C 0.4542(3) 0.15811(15) 1.04079(12) 0.0527(6) Uani 1 1 d . . . . .
H74 H 0.368490 0.177545 1.041149 0.063 Uiso 1 1 calc R U . . .
C75 C 0.4826(3) 0.08562(16) 1.05471(13) 0.0598(8) Uani 1 1 d . . . . .
H75 H 0.416872 0.055905 1.063862 0.072 Uiso 1 1 calc R U . . .
C76 C 0.6062(4) 0.05712(16) 1.05517(13) 0.0638(8) Uani 1 1 d . . . . .
H76 H 0.626097 0.007510 1.065034 0.077 Uiso 1 1 calc R U . . .
C77 C 0.7014(3) 0.10013(17) 1.04139(14) 0.0624(8) Uani 1 1 d . . . . .
H77 H 0.786784 0.080098 1.041904 0.075 Uiso 1 1 calc R U . . .
C78 C 0.6730(3) 0.17314(16) 1.02664(13) 0.0562(7) Uani 1 1 d . . . . .
H78 H 0.739227 0.202527 1.016761 0.067 Uiso 1 1 calc R U . . .
C79 C 0.45117(17) 0.33062(10) 0.65943(9) 0.0267(4) Uani 1 1 d . . . . .
H79A H 0.516679 0.363254 0.653155 0.032 Uiso 1 1 calc R U . . .
H79B H 0.494781 0.282348 0.665594 0.032 Uiso 1 1 calc R U . . .
C80 C 0.37802(19) 0.34720(11) 0.59959(10) 0.0322(4) Uani 1 1 d . . . . .
H80A H 0.335866 0.395851 0.592581 0.039 Uiso 1 1 calc R U . . .
H80B H 0.311651 0.315101 0.605754 0.039 Uiso 1 1 calc R U . . .
C81 C 0.4610(2) 0.34001(12) 0.54062(10) 0.0386(5) Uani 1 1 d . . . . .
H81A H 0.407709 0.352418 0.503699 0.046 Uiso 1 1 calc R U . . .
H81B H 0.524250 0.374123 0.533095 0.046 Uiso 1 1 calc R U . . .
C82 C 0.5295(2) 0.26665(12) 0.54530(10) 0.0372(5) Uani 1 1 d . . . . .
H82A H 0.590494 0.256489 0.578927 0.045 Uiso 1 1 calc R U . . .
H82B H 0.467346 0.231903 0.557873 0.045 Uiso 1 1 calc R U . . .
C83 C 0.5994(3) 0.25748(14) 0.48402(11) 0.0451(5) Uani 1 1 d . . . . .
H83A H 0.538010 0.266068 0.450723 0.054 Uiso 1 1 calc R U . . .
H83B H 0.659630 0.293207 0.470698 0.054 Uiso 1 1 calc R U . . .
C84 C 0.6704(2) 0.18550(13) 0.48950(10) 0.0376(5) Uani 1 1 d . . . . .
C85 C 0.6062(2) 0.12703(14) 0.49633(11) 0.0442(5) Uani 1 1 d . . . . .
H85 H 0.516755 0.132849 0.497017 0.053 Uiso 1 1 calc R U . . .
C86 C 0.6694(3) 0.06062(15) 0.50216(12) 0.0521(6) Uani 1 1 d . . . . .
H86 H 0.623452 0.021340 0.506745 0.063 Uiso 1 1 calc R U . . .
C87 C 0.7994(3) 0.05131(16) 0.50132(12) 0.0567(7) Uani 1 1 d . . . . .
H87 H 0.843210 0.005624 0.505499 0.068 Uiso 1 1 calc R U . . .
C88 C 0.8652(3) 0.10837(17) 0.49441(12) 0.0526(7) Uani 1 1 d . . . . .
H88 H 0.954729 0.102025 0.493575 0.063 Uiso 1 1 calc R U . . .
C89 C 0.8018(2) 0.17539(15) 0.48864(11) 0.0442(5) Uani 1 1 d . . . . .
H89 H 0.848212 0.214484 0.484095 0.053 Uiso 1 1 calc R U . . .
C94 C -0.02209(18) 0.61889(10) 0.62329(10) 0.0287(4) Uani 1 1 d . . . . .
H94A H -0.096337 0.592336 0.628495 0.034 Uiso 1 1 calc R U . . .
H94B H -0.053502 0.669506 0.614194 0.034 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
Cl1 C90 1.753(2) . ?
Cl2 C90 1.746(3) . ?
Cl3 C90 1.762(2) . ?
C90 H90 1.0000 . ?
Cl4 C91 1.743(3) . ?
Cl5 C91 1.728(3) . ?
Cl6 C91 1.740(4) . ?
C91 H91 1.0000 . ?
Cl7 C92 1.746(14) . ?
Cl7 C92A 1.803(16) . ?
Cl8 C92 1.745(10) . ?
Cl9 C92 1.702(15) . ?
C92 H92 1.0000 . ?
Cl8A C92A 1.769(14) . ?
Cl9A C92A 1.821(15) . ?
C92A H92A 1.0000 . ?
Cl10 C93 1.745(2) . ?
Cl11 C93 1.753(2) . ?
Cl12 C93 1.766(2) . ?
C93 H93 1.0000 . ?
S1 C14 1.7598(18) . ?
S1 C17 1.7159(19) . ?
S2 C16 1.7453(19) . ?
S2 C19 1.7338(19) . ?
S3 C30 1.7152(18) . ?
S3 C33 1.7579(19) . ?
S4 C29 1.7334(19) . ?
S4 C31 1.7417(19) . ?
O1 C9 1.221(2) . ?
O2 C36 1.218(2) . ?
N1 C11 1.146(3) . ?
N2 C12 1.144(3) . ?
N3 C46 1.142(3) . ?
N4 C45 1.147(3) . ?
C1 C2 1.469(2) . ?
C1 C9 1.479(3) . ?
C1 C13 1.369(3) . ?
C2 C3 1.481(3) . ?
C2 C10 1.372(3) . ?
C3 C4 1.398(3) . ?
C3 C8 1.399(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.393(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.391(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.381(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.390(3) . ?
C8 C9 1.470(3) . ?
C10 C11 1.436(3) . ?
C10 C12 1.434(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.420(3) . ?
C14 C15 1.397(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.390(3) . ?
C16 C17 1.404(3) . ?
C17 C18 1.407(3) . ?
C18 C19 1.376(3) . ?
C18 C22 1.508(2) . ?
C19 C20 1.445(3) . ?
C20 C21 1.417(3) . ?
C20 C23 1.397(3) . ?
C21 C22 1.531(2) . ?
C21 C26 1.384(3) . ?
C22 C47 1.540(3) . ?
C22 C94 1.549(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.380(3) . ?
C24 C25 1.421(2) . ?
C24 C27 1.521(2) . ?
C25 C26 1.402(3) . ?
C25 C29 1.450(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.507(2) . ?
C27 C68 1.547(3) . ?
C27 C79 1.550(3) . ?
C28 C29 1.374(3) . ?
C28 C30 1.402(3) . ?
C30 C31 1.405(3) . ?
C31 C32 1.389(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.400(3) . ?
C33 C34 1.421(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.369(3) . ?
C35 C36 1.482(3) . ?
C35 C43 1.465(3) . ?
C36 C37 1.476(3) . ?
C37 C38 1.387(3) . ?
C37 C42 1.394(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.383(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.387(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.395(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.388(3) . ?
C42 C43 1.486(3) . ?
C43 C44 1.370(3) . ?
C44 C45 1.434(3) . ?
C44 C46 1.437(3) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.528(3) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.537(3) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.530(4) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.515(4) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.522(4) . ?
C52 C53 1.376(4) . ?
C52 C57 1.389(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.378(5) . ?
C54 H54 0.9500 . ?
C54 C55 1.380(5) . ?
C55 H55 0.9500 . ?
C55 C56 1.375(5) . ?
C56 H56 0.9500 . ?
C56 C57 1.374(5) . ?
C57 H57 0.9500 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.525(3) . ?
C58 C94 1.524(3) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.528(3) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.530(3) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.512(4) . ?
C62 C63 1.382(4) . ?
C62 C67 1.396(4) . ?
C63 H63 0.9500 . ?
C63 C64 1.404(4) . ?
C64 H64 0.9500 . ?
C64 C65 1.378(4) . ?
C65 H65 0.9500 . ?
C65 C66 1.358(4) . ?
C66 H66 0.9500 . ?
C66 C67 1.372(4) . ?
C67 H67 0.9500 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.520(3) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.525(3) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C71 1.522(3) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.535(4) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C73 1.507(4) . ?
C73 C74 1.390(4) . ?
C73 C78 1.390(4) . ?
C74 H74 0.9500 . ?
C74 C75 1.387(4) . ?
C75 H75 0.9500 . ?
C75 C76 1.371(5) . ?
C76 H76 0.9500 . ?
C76 C77 1.375(5) . ?
C77 H77 0.9500 . ?
C77 C78 1.397(4) . ?
C78 H78 0.9500 . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.524(3) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 C81 1.533(3) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.523(3) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C83 1.522(3) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.508(4) . ?
C84 C85 1.387(4) . ?
C84 C89 1.396(3) . ?
C85 H85 0.9500 . ?
C85 C86 1.380(4) . ?
C86 H86 0.9500 . ?
C86 C87 1.381(4) . ?
C87 H87 0.9500 . ?
C87 C88 1.374(4) . ?
C88 H88 0.9500 . ?
C88 C89 1.391(4) . ?
C89 H89 0.9500 . ?
C94 H94A 0.9900 . ?
C94 H94B 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
Cl1 C90 Cl3 110.95(12) . . ?
Cl1 C90 H90 108.3 . . ?
Cl2 C90 Cl1 111.22(13) . . ?
Cl2 C90 Cl3 109.65(13) . . ?
Cl2 C90 H90 108.3 . . ?
Cl3 C90 H90 108.3 . . ?
Cl4 C91 H91 107.9 . . ?
Cl5 C91 Cl4 111.27(19) . . ?
Cl5 C91 Cl6 110.33(17) . . ?
Cl5 C91 H91 107.9 . . ?
Cl6 C91 Cl4 111.46(19) . . ?
Cl6 C91 H91 107.9 . . ?
Cl7 C92 H92 108.7 . . ?
Cl8 C92 Cl7 108.2(6) . . ?
Cl8 C92 H92 108.7 . . ?
Cl9 C92 Cl7 112.9(8) . . ?
Cl9 C92 Cl8 109.4(7) . . ?
Cl9 C92 H92 108.7 . . ?
Cl7 C92A Cl9A 107.9(8) . . ?
Cl7 C92A H92A 110.9 . . ?
Cl8A C92A Cl7 107.7(8) . . ?
Cl8A C92A Cl9A 108.5(8) . . ?
Cl8A C92A H92A 110.9 . . ?
Cl9A C92A H92A 110.9 . . ?
Cl10 C93 Cl11 112.44(13) . . ?
Cl10 C93 Cl12 110.48(13) . . ?
Cl10 C93 H93 107.9 . . ?
Cl11 C93 Cl12 110.16(12) . . ?
Cl11 C93 H93 107.9 . . ?
Cl12 C93 H93 107.9 . . ?
C17 S1 C14 91.18(9) . . ?
C19 S2 C16 89.88(9) . . ?
C30 S3 C33 91.10(9) . . ?
C29 S4 C31 90.00(9) . . ?
C2 C1 C9 106.80(16) . . ?
C13 C1 C2 126.98(17) . . ?
C13 C1 C9 126.22(17) . . ?
C1 C2 C3 107.31(16) . . ?
C10 C2 C1 128.17(17) . . ?
C10 C2 C3 124.47(17) . . ?
C4 C3 C2 131.79(18) . . ?
C4 C3 C8 119.28(18) . . ?
C8 C3 C2 108.92(16) . . ?
C3 C4 H4 121.0 . . ?
C5 C4 C3 118.04(19) . . ?
C5 C4 H4 121.0 . . ?
C4 C5 H5 119.1 . . ?
C6 C5 C4 121.89(19) . . ?
C6 C5 H5 119.1 . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.45(19) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 H7 121.0 . . ?
C6 C7 C8 117.95(19) . . ?
C8 C7 H7 121.0 . . ?
C3 C8 C9 109.32(16) . . ?
C7 C8 C3 122.32(18) . . ?
C7 C8 C9 128.37(18) . . ?
O1 C9 C1 126.83(18) . . ?
O1 C9 C8 125.79(18) . . ?
C8 C9 C1 107.38(16) . . ?
C2 C10 C11 122.54(18) . . ?
C2 C10 C12 124.78(17) . . ?
C12 C10 C11 112.67(17) . . ?
N1 C11 C10 177.7(2) . . ?
N2 C12 C10 176.6(2) . . ?
C1 C13 H13 113.5 . . ?
C1 C13 C14 133.10(17) . . ?
C14 C13 H13 113.5 . . ?
C13 C14 S1 128.87(14) . . ?
C15 C14 S1 111.04(13) . . ?
C15 C14 C13 120.06(16) . . ?
C14 C15 H15 123.7 . . ?
C16 C15 C14 112.63(16) . . ?
C16 C15 H15 123.7 . . ?
C15 C16 S2 135.16(14) . . ?
C15 C16 C17 113.29(16) . . ?
C17 C16 S2 111.55(14) . . ?
C16 C17 S1 111.81(14) . . ?
C16 C17 C18 113.08(16) . . ?
C18 C17 S1 135.10(14) . . ?
C17 C18 C22 137.14(17) . . ?
C19 C18 C17 111.33(16) . . ?
C19 C18 C22 111.53(16) . . ?
C18 C19 S2 114.14(14) . . ?
C18 C19 C20 110.42(16) . . ?
C20 C19 S2 135.43(14) . . ?
C21 C20 C19 106.58(16) . . ?
C23 C20 C19 131.62(17) . . ?
C23 C20 C21 121.79(17) . . ?
C20 C21 C22 111.24(15) . . ?
C26 C21 C20 120.73(17) . . ?
C26 C21 C22 128.03(16) . . ?
C18 C22 C21 100.12(14) . . ?
C18 C22 C47 112.39(16) . . ?
C18 C22 C94 111.07(16) . . ?
C21 C22 C47 112.11(16) . . ?
C21 C22 C94 111.33(16) . . ?
C47 C22 C94 109.56(15) . . ?
C20 C23 H23 121.2 . . ?
C24 C23 C20 117.57(16) . . ?
C24 C23 H23 121.2 . . ?
C23 C24 C25 120.90(17) . . ?
C23 C24 C27 127.60(16) . . ?
C25 C24 C27 111.50(15) . . ?
C24 C25 C29 106.13(15) . . ?
C26 C25 C24 121.39(17) . . ?
C26 C25 C29 132.47(17) . . ?
C21 C26 C25 117.55(16) . . ?
C21 C26 H26 121.2 . . ?
C25 C26 H26 121.2 . . ?
C24 C27 C68 112.88(15) . . ?
C24 C27 C79 111.07(15) . . ?
C28 C27 C24 100.30(14) . . ?
C28 C27 C68 111.99(15) . . ?
C28 C27 C79 111.66(15) . . ?
C68 C27 C79 108.80(15) . . ?
C29 C28 C27 111.56(16) . . ?
C29 C28 C30 111.58(16) . . ?
C30 C28 C27 136.84(16) . . ?
C25 C29 S4 135.63(14) . . ?
C28 C29 S4 113.91(14) . . ?
C28 C29 C25 110.39(16) . . ?
C28 C30 S3 135.03(14) . . ?
C28 C30 C31 113.02(16) . . ?
C31 C30 S3 111.95(14) . . ?
C30 C31 S4 111.47(14) . . ?
C32 C31 S4 135.27(15) . . ?
C32 C31 C30 113.25(17) . . ?
C31 C32 H32 123.7 . . ?
C31 C32 C33 112.52(16) . . ?
C33 C32 H32 123.7 . . ?
C32 C33 S3 111.18(13) . . ?
C32 C33 C34 119.91(17) . . ?
C34 C33 S3 128.88(14) . . ?
C33 C34 H34 113.4 . . ?
C35 C34 C33 133.16(17) . . ?
C35 C34 H34 113.4 . . ?
C34 C35 C36 125.76(17) . . ?
C34 C35 C43 127.13(17) . . ?
C43 C35 C36 107.09(15) . . ?
O2 C36 C35 127.00(17) . . ?
O2 C36 C37 125.94(18) . . ?
C37 C36 C35 107.06(16) . . ?
C38 C37 C36 127.69(18) . . ?
C38 C37 C42 122.85(18) . . ?
C42 C37 C36 109.47(16) . . ?
C37 C38 H38 121.2 . . ?
C39 C38 C37 117.7(2) . . ?
C39 C38 H38 121.2 . . ?
C38 C39 H39 119.8 . . ?
C38 C39 C40 120.3(2) . . ?
C40 C39 H39 119.8 . . ?
C39 C40 H40 119.1 . . ?
C39 C40 C41 121.8(2) . . ?
C41 C40 H40 119.1 . . ?
C40 C41 H41 120.9 . . ?
C42 C41 C40 118.3(2) . . ?
C42 C41 H41 120.9 . . ?
C37 C42 C43 109.02(16) . . ?
C41 C42 C37 119.05(18) . . ?
C41 C42 C43 131.93(19) . . ?
C35 C43 C42 107.33(16) . . ?
C44 C43 C35 127.84(17) . . ?
C44 C43 C42 124.82(17) . . ?
C43 C44 C45 125.18(17) . . ?
C43 C44 C46 123.06(18) . . ?
C45 C44 C46 111.76(17) . . ?
N4 C45 C44 176.4(2) . . ?
N3 C46 C44 177.2(2) . . ?
C22 C47 H47A 108.4 . . ?
C22 C47 H47B 108.4 . . ?
H47A C47 H47B 107.4 . . ?
C48 C47 C22 115.67(16) . . ?
C48 C47 H47A 108.4 . . ?
C48 C47 H47B 108.4 . . ?
C47 C48 H48A 109.3 . . ?
C47 C48 H48B 109.3 . . ?
C47 C48 C49 111.83(18) . . ?
H48A C48 H48B 107.9 . . ?
C49 C48 H48A 109.3 . . ?
C49 C48 H48B 109.3 . . ?
C48 C49 H49A 108.6 . . ?
C48 C49 H49B 108.6 . . ?
H49A C49 H49B 107.6 . . ?
C50 C49 C48 114.6(2) . . ?
C50 C49 H49A 108.6 . . ?
C50 C49 H49B 108.6 . . ?
C49 C50 H50A 108.8 . . ?
C49 C50 H50B 108.8 . . ?
H50A C50 H50B 107.7 . . ?
C51 C50 C49 113.9(2) . . ?
C51 C50 H50A 108.8 . . ?
C51 C50 H50B 108.8 . . ?
C50 C51 H51A 108.9 . . ?
C50 C51 H51B 108.9 . . ?
C50 C51 C52 113.6(2) . . ?
H51A C51 H51B 107.7 . . ?
C52 C51 H51A 108.9 . . ?
C52 C51 H51B 108.9 . . ?
C53 C52 C51 120.9(3) . . ?
C53 C52 C57 118.1(3) . . ?
C57 C52 C51 121.0(3) . . ?
C52 C53 H53 119.4 . . ?
C52 C53 C54 121.1(3) . . ?
C54 C53 H53 119.4 . . ?
C53 C54 H54 119.9 . . ?
C53 C54 C55 120.2(3) . . ?
C55 C54 H54 119.9 . . ?
C54 C55 H55 120.4 . . ?
C56 C55 C54 119.3(3) . . ?
C56 C55 H55 120.4 . . ?
C55 C56 H56 119.9 . . ?
C57 C56 C55 120.3(3) . . ?
C57 C56 H56 119.9 . . ?
C52 C57 H57 119.4 . . ?
C56 C57 C52 121.1(3) . . ?
C56 C57 H57 119.5 . . ?
H58A C58 H58B 107.8 . . ?
C59 C58 H58A 109.1 . . ?
C59 C58 H58B 109.1 . . ?
C94 C58 H58A 109.1 . . ?
C94 C58 H58B 109.1 . . ?
C94 C58 C59 112.67(17) . . ?
C58 C59 H59A 108.7 . . ?
C58 C59 H59B 108.7 . . ?
C58 C59 C60 114.03(19) . . ?
H59A C59 H59B 107.6 . . ?
C60 C59 H59A 108.7 . . ?
C60 C59 H59B 108.7 . . ?
C59 C60 H60A 108.6 . . ?
C59 C60 H60B 108.6 . . ?
C59 C60 C61 114.7(2) . . ?
H60A C60 H60B 107.6 . . ?
C61 C60 H60A 108.6 . . ?
C61 C60 H60B 108.6 . . ?
C60 C61 H61A 109.2 . . ?
C60 C61 H61B 109.2 . . ?
H61A C61 H61B 107.9 . . ?
C62 C61 C60 111.8(2) . . ?
C62 C61 H61A 109.2 . . ?
C62 C61 H61B 109.2 . . ?
C63 C62 C61 122.6(2) . . ?
C63 C62 C67 117.3(2) . . ?
C67 C62 C61 120.0(2) . . ?
C62 C63 H63 119.8 . . ?
C62 C63 C64 120.3(3) . . ?
C64 C63 H63 119.8 . . ?
C63 C64 H64 119.8 . . ?
C65 C64 C63 120.3(3) . . ?
C65 C64 H64 119.8 . . ?
C64 C65 H65 120.2 . . ?
C66 C65 C64 119.6(3) . . ?
C66 C65 H65 120.2 . . ?
C65 C66 H66 119.8 . . ?
C65 C66 C67 120.3(3) . . ?
C67 C66 H66 119.8 . . ?
C62 C67 H67 119.0 . . ?
C66 C67 C62 122.0(3) . . ?
C66 C67 H67 119.0 . . ?
C27 C68 H68A 108.2 . . ?
C27 C68 H68B 108.2 . . ?
H68A C68 H68B 107.4 . . ?
C69 C68 C27 116.17(16) . . ?
C69 C68 H68A 108.2 . . ?
C69 C68 H68B 108.2 . . ?
C68 C69 H69A 109.1 . . ?
C68 C69 H69B 109.1 . . ?
C68 C69 C70 112.55(18) . . ?
H69A C69 H69B 107.8 . . ?
C70 C69 H69A 109.1 . . ?
C70 C69 H69B 109.1 . . ?
C69 C70 H70A 108.9 . . ?
C69 C70 H70B 108.9 . . ?
H70A C70 H70B 107.7 . . ?
C71 C70 C69 113.4(2) . . ?
C71 C70 H70A 108.9 . . ?
C71 C70 H70B 108.9 . . ?
C70 C71 H71A 108.8 . . ?
C70 C71 H71B 108.8 . . ?
C70 C71 C72 113.9(2) . . ?
H71A C71 H71B 107.7 . . ?
C72 C71 H71A 108.8 . . ?
C72 C71 H71B 108.8 . . ?
C71 C72 H72A 108.8 . . ?
C71 C72 H72B 108.8 . . ?
H72A C72 H72B 107.7 . . ?
C73 C72 C71 114.0(2) . . ?
C73 C72 H72A 108.8 . . ?
C73 C72 H72B 108.8 . . ?
C74 C73 C72 120.3(3) . . ?
C78 C73 C72 121.6(3) . . ?
C78 C73 C74 118.0(3) . . ?
C73 C74 H74 119.2 . . ?
C75 C74 C73 121.6(3) . . ?
C75 C74 H74 119.2 . . ?
C74 C75 H75 120.2 . . ?
C76 C75 C74 119.6(3) . . ?
C76 C75 H75 120.2 . . ?
C75 C76 H76 119.9 . . ?
C75 C76 C77 120.2(3) . . ?
C77 C76 H76 119.9 . . ?
C76 C77 H77 119.8 . . ?
C76 C77 C78 120.3(3) . . ?
C78 C77 H77 119.8 . . ?
C73 C78 C77 120.3(3) . . ?
C73 C78 H78 119.8 . . ?
C77 C78 H78 119.8 . . ?
C27 C79 H79A 108.5 . . ?
C27 C79 H79B 108.5 . . ?
H79A C79 H79B 107.5 . . ?
C80 C79 C27 115.04(15) . . ?
C80 C79 H79A 108.5 . . ?
C80 C79 H79B 108.5 . . ?
C79 C80 H80A 108.9 . . ?
C79 C80 H80B 108.9 . . ?
C79 C80 C81 113.35(17) . . ?
H80A C80 H80B 107.7 . . ?
C81 C80 H80A 108.9 . . ?
C81 C80 H80B 108.9 . . ?
C80 C81 H81A 108.8 . . ?
C80 C81 H81B 108.8 . . ?
H81A C81 H81B 107.7 . . ?
C82 C81 C80 113.81(18) . . ?
C82 C81 H81A 108.8 . . ?
C82 C81 H81B 108.8 . . ?
C81 C82 H82A 108.9 . . ?
C81 C82 H82B 108.9 . . ?
H82A C82 H82B 107.7 . . ?
C83 C82 C81 113.56(19) . . ?
C83 C82 H82A 108.9 . . ?
C83 C82 H82B 108.9 . . ?
C82 C83 H83A 108.9 . . ?
C82 C83 H83B 108.9 . . ?
H83A C83 H83B 107.7 . . ?
C84 C83 C82 113.33(19) . . ?
C84 C83 H83A 108.9 . . ?
C84 C83 H83B 108.9 . . ?
C85 C84 C83 120.6(2) . . ?
C85 C84 C89 118.0(2) . . ?
C89 C84 C83 121.3(2) . . ?
C84 C85 H85 119.2 . . ?
C86 C85 C84 121.5(2) . . ?
C86 C85 H85 119.2 . . ?
C85 C86 H86 120.0 . . ?
C85 C86 C87 119.9(3) . . ?
C87 C86 H86 120.0 . . ?
C86 C87 H87 120.1 . . ?
C88 C87 C86 119.7(3) . . ?
C88 C87 H87 120.1 . . ?
C87 C88 H88 119.8 . . ?
C87 C88 C89 120.5(3) . . ?
C89 C88 H88 119.8 . . ?
C84 C89 H89 119.8 . . ?
C88 C89 C84 120.3(3) . . ?
C88 C89 H89 119.8 . . ?
C22 C94 H94A 108.3 . . ?
C22 C94 H94B 108.3 . . ?
C58 C94 C22 115.95(16) . . ?
C58 C94 H94A 108.3 . . ?
C58 C94 H94B 108.3 . . ?
H94A C94 H94B 107.4 . . ?

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 C14 C15 C16 -0.3(2) . . . . ?
S1 C17 C18 C19 -178.31(17) . . . . ?
S1 C17 C18 C22 2.4(4) . . . . ?
S2 C16 C17 S1 177.86(10) . . . . ?
S2 C16 C17 C18 -1.2(2) . . . . ?
S2 C19 C20 C21 177.48(17) . . . . ?
S2 C19 C20 C23 -1.7(4) . . . . ?
S3 C30 C31 S4 -178.36(10) . . . . ?
S3 C30 C31 C32 0.6(2) . . . . ?
S3 C33 C34 C35 -0.3(3) . . . . ?
S4 C31 C32 C33 177.82(17) . . . . ?
O2 C36 C37 C38 0.1(3) . . . . ?
O2 C36 C37 C42 179.9(2) . . . . ?
C1 C2 C3 C4 174.2(2) . . . . ?
C1 C2 C3 C8 -4.7(2) . . . . ?
C1 C2 C10 C11 173.46(18) . . . . ?
C1 C2 C10 C12 -6.6(3) . . . . ?
C1 C13 C14 S1 4.8(3) . . . . ?
C1 C13 C14 C15 -177.2(2) . . . . ?
C2 C1 C9 O1 175.9(2) . . . . ?
C2 C1 C9 C8 -4.2(2) . . . . ?
C2 C1 C13 C14 -179.59(19) . . . . ?
C2 C3 C4 C5 179.5(2) . . . . ?
C2 C3 C8 C7 -177.89(18) . . . . ?
C2 C3 C8 C9 2.1(2) . . . . ?
C3 C2 C10 C11 -3.7(3) . . . . ?
C3 C2 C10 C12 176.28(19) . . . . ?
C3 C4 C5 C6 -0.8(3) . . . . ?
C3 C8 C9 O1 -178.8(2) . . . . ?
C3 C8 C9 C1 1.3(2) . . . . ?
C4 C3 C8 C7 3.0(3) . . . . ?
C4 C3 C8 C9 -176.99(18) . . . . ?
C4 C5 C6 C7 2.1(3) . . . . ?
C5 C6 C7 C8 -0.8(3) . . . . ?
C6 C7 C8 C3 -1.8(3) . . . . ?
C6 C7 C8 C9 178.27(19) . . . . ?
C7 C8 C9 O1 1.2(3) . . . . ?
C7 C8 C9 C1 -178.71(19) . . . . ?
C8 C3 C4 C5 -1.7(3) . . . . ?
C9 C1 C2 C3 5.4(2) . . . . ?
C9 C1 C2 C10 -172.13(19) . . . . ?
C9 C1 C13 C14 0.6(3) . . . . ?
C10 C2 C3 C4 -8.2(3) . . . . ?
C10 C2 C3 C8 172.93(18) . . . . ?
C13 C1 C2 C3 -174.47(18) . . . . ?
C13 C1 C2 C10 8.0(3) . . . . ?
C13 C1 C9 O1 -4.2(3) . . . . ?
C13 C1 C9 C8 175.69(18) . . . . ?
C13 C14 C15 C16 -178.53(17) . . . . ?
C14 S1 C17 C16 1.90(15) . . . . ?
C14 S1 C17 C18 -179.3(2) . . . . ?
C14 C15 C16 S2 -178.67(16) . . . . ?
C14 C15 C16 C17 1.7(2) . . . . ?
C15 C16 C17 S1 -2.4(2) . . . . ?
C15 C16 C17 C18 178.48(17) . . . . ?
C16 S2 C19 C18 -0.99(16) . . . . ?
C16 S2 C19 C20 -179.5(2) . . . . ?
C16 C17 C18 C19 0.5(2) . . . . ?
C16 C17 C18 C22 -178.8(2) . . . . ?
C17 S1 C14 C13 177.14(18) . . . . ?
C17 S1 C14 C15 -0.95(15) . . . . ?
C17 C18 C19 S2 0.5(2) . . . . ?
C17 C18 C19 C20 179.37(17) . . . . ?
C17 C18 C22 C21 -178.0(2) . . . . ?
C17 C18 C22 C47 -58.9(3) . . . . ?
C17 C18 C22 C94 64.3(3) . . . . ?
C18 C19 C20 C21 -1.1(2) . . . . ?
C18 C19 C20 C23 179.7(2) . . . . ?
C18 C22 C47 C48 -49.6(2) . . . . ?
C18 C22 C94 C58 64.9(2) . . . . ?
C19 S2 C16 C15 -178.4(2) . . . . ?
C19 S2 C16 C17 1.24(15) . . . . ?
C19 C18 C22 C21 2.7(2) . . . . ?
C19 C18 C22 C47 121.84(18) . . . . ?
C19 C18 C22 C94 -115.01(18) . . . . ?
C19 C20 C21 C22 2.9(2) . . . . ?
C19 C20 C21 C26 -177.06(18) . . . . ?
C19 C20 C23 C24 176.8(2) . . . . ?
C20 C21 C22 C18 -3.4(2) . . . . ?
C20 C21 C22 C47 -122.73(18) . . . . ?
C20 C21 C22 C94 114.13(18) . . . . ?
C20 C21 C26 C25 0.0(3) . . . . ?
C20 C23 C24 C25 0.3(3) . . . . ?
C20 C23 C24 C27 179.80(18) . . . . ?
C21 C20 C23 C24 -2.3(3) . . . . ?
C21 C22 C47 C48 62.2(2) . . . . ?
C21 C22 C94 C58 -45.8(2) . . . . ?
C22 C18 C19 S2 179.94(14) . . . . ?
C22 C18 C19 C20 -1.2(2) . . . . ?
C22 C21 C26 C25 -179.99(18) . . . . ?
C22 C47 C48 C49 -164.18(19) . . . . ?
C23 C20 C21 C22 -177.79(17) . . . . ?
C23 C20 C21 C26 2.3(3) . . . . ?
C23 C24 C25 C26 1.9(3) . . . . ?
C23 C24 C25 C29 -177.07(18) . . . . ?
C23 C24 C27 C28 176.82(19) . . . . ?
C23 C24 C27 C68 57.5(3) . . . . ?
C23 C24 C27 C79 -65.0(2) . . . . ?
C24 C25 C26 C21 -2.0(3) . . . . ?
C24 C25 C29 S4 175.02(17) . . . . ?
C24 C25 C29 C28 -1.6(2) . . . . ?
C24 C27 C28 C29 2.6(2) . . . . ?
C24 C27 C28 C30 -175.4(2) . . . . ?
C24 C27 C68 C69 56.8(2) . . . . ?
C24 C27 C79 C80 -54.5(2) . . . . ?
C25 C24 C27 C28 -3.6(2) . . . . ?
C25 C24 C27 C68 -122.96(17) . . . . ?
C25 C24 C27 C79 114.53(17) . . . . ?
C26 C21 C22 C18 176.6(2) . . . . ?
C26 C21 C22 C47 57.2(3) . . . . ?
C26 C21 C22 C94 -65.9(3) . . . . ?
C26 C25 C29 S4 -3.8(4) . . . . ?
C26 C25 C29 C28 179.6(2) . . . . ?
C27 C24 C25 C26 -177.69(17) . . . . ?
C27 C24 C25 C29 3.4(2) . . . . ?
C27 C28 C29 S4 -178.21(13) . . . . ?
C27 C28 C29 C25 -0.8(2) . . . . ?
C27 C28 C30 S3 -3.3(4) . . . . ?
C27 C28 C30 C31 176.8(2) . . . . ?
C27 C68 C69 C70 -179.79(17) . . . . ?
C27 C79 C80 C81 -178.97(17) . . . . ?
C28 C27 C68 C69 -55.5(2) . . . . ?
C28 C27 C79 C80 56.6(2) . . . . ?
C28 C30 C31 S4 1.5(2) . . . . ?
C28 C30 C31 C32 -179.51(17) . . . . ?
C29 S4 C31 C30 -1.12(15) . . . . ?
C29 S4 C31 C32 -179.7(2) . . . . ?
C29 C25 C26 C21 176.7(2) . . . . ?
C29 C28 C30 S3 178.67(16) . . . . ?
C29 C28 C30 C31 -1.2(2) . . . . ?
C30 S3 C33 C32 -0.26(15) . . . . ?
C30 S3 C33 C34 177.60(19) . . . . ?
C30 C28 C29 S4 0.3(2) . . . . ?
C30 C28 C29 C25 177.73(16) . . . . ?
C30 C31 C32 C33 -0.8(2) . . . . ?
C31 S4 C29 C25 -176.1(2) . . . . ?
C31 S4 C29 C28 0.46(16) . . . . ?
C31 C32 C33 S3 0.6(2) . . . . ?
C31 C32 C33 C34 -177.44(17) . . . . ?
C32 C33 C34 C35 177.4(2) . . . . ?
C33 S3 C30 C28 179.9(2) . . . . ?
C33 S3 C30 C31 -0.18(15) . . . . ?
C33 C34 C35 C36 3.4(3) . . . . ?
C33 C34 C35 C43 -178.5(2) . . . . ?
C34 C35 C36 O2 -0.3(3) . . . . ?
C34 C35 C36 C37 179.19(18) . . . . ?
C34 C35 C43 C42 179.97(18) . . . . ?
C34 C35 C43 C44 -0.7(3) . . . . ?
C35 C36 C37 C38 -179.4(2) . . . . ?
C35 C36 C37 C42 0.4(2) . . . . ?
C35 C43 C44 C45 2.7(3) . . . . ?
C35 C43 C44 C46 -177.45(19) . . . . ?
C36 C35 C43 C42 -1.7(2) . . . . ?
C36 C35 C43 C44 177.64(18) . . . . ?
C36 C37 C38 C39 -179.6(2) . . . . ?
C36 C37 C42 C41 178.82(19) . . . . ?
C36 C37 C42 C43 -1.5(2) . . . . ?
C37 C38 C39 C40 0.6(4) . . . . ?
C37 C42 C43 C35 2.0(2) . . . . ?
C37 C42 C43 C44 -177.36(18) . . . . ?
C38 C37 C42 C41 -1.4(3) . . . . ?
C38 C37 C42 C43 178.30(19) . . . . ?
C38 C39 C40 C41 -1.1(4) . . . . ?
C39 C40 C41 C42 0.3(4) . . . . ?
C40 C41 C42 C37 0.8(3) . . . . ?
C40 C41 C42 C43 -178.8(2) . . . . ?
C41 C42 C43 C35 -178.4(2) . . . . ?
C41 C42 C43 C44 2.3(3) . . . . ?
C42 C37 C38 C39 0.7(3) . . . . ?
C42 C43 C44 C45 -178.07(18) . . . . ?
C42 C43 C44 C46 1.8(3) . . . . ?
C43 C35 C36 O2 -178.7(2) . . . . ?
C43 C35 C36 C37 0.8(2) . . . . ?
C47 C22 C94 C58 -170.38(16) . . . . ?
C47 C48 C49 C50 -174.6(2) . . . . ?
C48 C49 C50 C51 81.5(3) . . . . ?
C49 C50 C51 C52 179.6(3) . . . . ?
C50 C51 C52 C53 111.5(4) . . . . ?
C50 C51 C52 C57 -66.8(4) . . . . ?
C51 C52 C53 C54 -178.7(4) . . . . ?
C51 C52 C57 C56 178.4(3) . . . . ?
C52 C53 C54 C55 0.8(7) . . . . ?
C53 C52 C57 C56 0.0(5) . . . . ?
C53 C54 C55 C56 -0.9(6) . . . . ?
C54 C55 C56 C57 0.6(5) . . . . ?
C55 C56 C57 C52 -0.2(5) . . . . ?
C57 C52 C53 C54 -0.3(6) . . . . ?
C58 C59 C60 C61 -60.7(3) . . . . ?
C59 C58 C94 C22 -172.62(18) . . . . ?
C59 C60 C61 C62 171.4(2) . . . . ?
C60 C61 C62 C63 92.4(3) . . . . ?
C60 C61 C62 C67 -85.2(3) . . . . ?
C61 C62 C63 C64 -176.4(2) . . . . ?
C61 C62 C67 C66 176.9(2) . . . . ?
C62 C63 C64 C65 -0.6(3) . . . . ?
C63 C62 C67 C66 -0.9(4) . . . . ?
C63 C64 C65 C66 -0.7(4) . . . . ?
C64 C65 C66 C67 1.1(4) . . . . ?
C65 C66 C67 C62 -0.3(4) . . . . ?
C67 C62 C63 C64 1.3(3) . . . . ?
C68 C27 C28 C29 122.60(18) . . . . ?
C68 C27 C28 C30 -55.4(3) . . . . ?
C68 C27 C79 C80 -179.32(16) . . . . ?
C68 C69 C70 C71 175.81(19) . . . . ?
C69 C70 C71 C72 170.8(2) . . . . ?
C70 C71 C72 C73 -67.0(3) . . . . ?
C71 C72 C73 C74 -56.9(3) . . . . ?
C71 C72 C73 C78 123.9(3) . . . . ?
C72 C73 C74 C75 -179.7(2) . . . . ?
C72 C73 C78 C77 178.9(2) . . . . ?
C73 C74 C75 C76 0.9(4) . . . . ?
C74 C73 C78 C77 -0.3(4) . . . . ?
C74 C75 C76 C77 -0.6(4) . . . . ?
C75 C76 C77 C78 -0.2(4) . . . . ?
C76 C77 C78 C73 0.6(4) . . . . ?
C78 C73 C74 C75 -0.5(4) . . . . ?
C79 C27 C28 C29 -115.10(18) . . . . ?
C79 C27 C28 C30 66.9(3) . . . . ?
C79 C27 C68 C69 -179.44(16) . . . . ?
C79 C80 C81 C82 59.6(3) . . . . ?
C80 C81 C82 C83 173.3(2) . . . . ?
C81 C82 C83 C84 178.2(2) . . . . ?
C82 C83 C84 C85 70.3(3) . . . . ?
C82 C83 C84 C89 -108.9(3) . . . . ?
C83 C84 C85 C86 -179.2(2) . . . . ?
C83 C84 C89 C88 179.3(2) . . . . ?
C84 C85 C86 C87 0.1(4) . . . . ?
C85 C84 C89 C88 0.1(3) . . . . ?
C85 C86 C87 C88 -0.3(4) . . . . ?
C86 C87 C88 C89 0.4(4) . . . . ?
C87 C88 C89 C84 -0.3(4) . . . . ?
C89 C84 C85 C86 0.0(3) . . . . ?
C94 C22 C47 C48 -173.63(16) . . . . ?
C94 C58 C59 C60 -160.58(19) . . . . ?

_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 1.852
_oxdiff_exptl_absorpt_empirical_full_min 0.589
