# Supplementary Information (SI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_tx13614a_sq
_database_code_depnum_ccdc_archive 'CCDC 2414348'
loop_
_audit_author_name
_audit_author_address
'kaijei Yuan'
;university of science and technology of beijing
Albania
;
_audit_update_record             
;
2025-01-03 deposited with the CCDC.	2025-03-25 downloaded from the CCDC.
;
_audit_creation_date             2025-01-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C84 H70 Cl4 N4 O2 S5)'
_chemical_formula_sum            'C168 H140 Cl8 N8 O4 S10'
_chemical_formula_weight         2939.07
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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      trigonal
_space_group_IT_number           155
_space_group_name_H-M_alt        'R 3 2'
_space_group_name_Hall           'R 3 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'

_cell_length_a                   58.5699(5)
_cell_length_b                   58.5699(5)
_cell_length_c                   36.0135(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     106990(2)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    63857
_cell_measurement_temperature    169.99(12)
_cell_measurement_theta_max      70.3140
_cell_measurement_theta_min      2.5770
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.975
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67699
_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            brilliance
_exptl_crystal_density_diffrn    0.821
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needlelike
_exptl_crystal_F_000             27576
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0759
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       71
_diffrn_reflns_limit_h_min       -73
_diffrn_reflns_limit_k_max       73
_diffrn_reflns_limit_k_min       -62
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            253050
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.782
_diffrn_reflns_theta_min         1.504
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(12)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -23.00  25.00   0.50    3.00    --  -47.20  86.00-179.00   96
  2  ω    -19.00  62.00   0.50    3.00    --   47.20 -86.00  62.00  162
  3  ω     52.00  86.00   0.50   20.00    --  103.25 -86.00  62.00   68
  4  ω     87.00 134.00   0.50   20.00    --  103.25  86.00-179.00   94
  5  ω    -83.00 -57.00   0.50   20.00    -- -104.50  86.00-179.00   52
  6  ω   -173.00-106.00   0.50   20.00    -- -104.50 -86.00  62.00  134
  7  ω    -38.00  16.00   0.50    3.00    --  -47.20  38.00 -60.00  108
  8  ω    -90.00 -35.00   0.50    3.00    --  -47.20 -57.00   0.00  110
  9  ω    -23.00  26.00   0.50    3.00    --  -47.20  19.00-180.00   98
 10  ω     97.00 168.00   0.50   20.00    --  103.25  45.00 120.00  142
 11  ω     43.00  71.00   0.50   20.00    --  103.25 -61.00  90.00   56
 12  ω     38.00  64.00   0.50   20.00    --  103.25 -94.00-120.00   52
 13  ω     77.00 103.00   0.50   20.00    --  103.25 -94.00-120.00   52
 14  ω     31.00 109.00   0.50   20.00    --  103.25 -77.00 -60.00  156
 15  ω     34.00  68.00   0.50   20.00    --  103.25 -61.00-150.00   68
 16  ω     39.00  70.00   0.50   20.00    --  103.25 -61.00-120.00   62
 17  ω    -86.00 -39.00   0.50   20.00    -- -104.50  77.00   0.00   94
 18  ω    -62.00 -36.00   0.50   20.00    -- -104.50  61.00-180.00   52
 19  ω    -65.00 -32.00   0.50   20.00    -- -104.50  61.00 -90.00   66
 20  ω    -66.00 -32.00   0.50   20.00    -- -104.50  61.00  60.00   68
 21  ω   -100.00 -49.00   0.50   20.00    -- -104.50  77.00-180.00  102
 22  ω    -66.00 -33.00   0.50   20.00    -- -104.50  61.00  90.00   66
 23  ω    -67.00 -33.00   0.50   20.00    -- -104.50  61.00 120.00   68
 24  ω    -58.00 -32.00   0.50   20.00    -- -104.50  61.00  30.00   52
;
_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      0.0236403333
_diffrn_orient_matrix_UB_12      0.0049534667
_diffrn_orient_matrix_UB_13      0.0243949715
_diffrn_orient_matrix_UB_21      0.0083869333
_diffrn_orient_matrix_UB_22      -0.0136055333
_diffrn_orient_matrix_UB_23      -0.0292838354
_diffrn_orient_matrix_UB_31      0.0171560000
_diffrn_orient_matrix_UB_32      0.0266624000
_diffrn_orient_matrix_UB_33      -0.0194300002
_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         0.903
_reflns_Friedel_fraction_full    0.974
_reflns_Friedel_fraction_max     0.932
_reflns_number_gt                30008
_reflns_number_total             47209
_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 1.171.42.94a (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         0.597
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details 
;
 Flack x determined using 10992 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.495(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1806
_refine_ls_number_reflns         47209
_refine_ls_number_restraints     271
_refine_ls_R_factor_all          0.1313
_refine_ls_R_factor_gt           0.0827
_refine_ls_restrained_S_all      1.058
_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)+(0.1557P)²+165.9755P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2290
_refine_ls_wR_factor_ref         0.2894
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C79-C80 = C79-C78
 1.54 with sigma of 0.01
 C80A-C79A
 1.54 with sigma of 0.01
 C52A-C51A = C53A-C51A = C55A-C54A = C56A-C54A
 1.54 with sigma of 0.01
 C82A-C81A = C83A-C82A = C84A-C83A
 1.54 with sigma of 0.01
 C39-C38 = C40-C39 = C41-C40 = C41-C36 = C38-C35 = C36-C35
 1.39 with sigma of 0.01
3. Rigid bond restraints
 C54, C55
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C51A, C53A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C40, C41
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C55 \\sim C54 \\sim C56: within 1.7A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 1.7A
C77A \\sim C78A \\sim C79A \\sim C80A: within 1.7A with sigma of 0.02 and sigma
for terminal atoms of 0.04 within 1.7A
C81 \\sim C82 \\sim C83 \\sim C84: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.04 within 1.7A
C74 \\sim C75 \\sim C76: within 1.7A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 1.7A
C53A \\sim C51A \\sim C52A: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.04 within 1.7A
C56A \\sim C54A \\sim C55A: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.04 within 1.7A
C82A \\sim C83A \\sim C84A: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.04 within 1.7A
C69A \\sim C71A \\sim C70A: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.04 within 1.7A
Uanis(C53A) \\sim Ueq, Uanis(C51A) \\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(C55)
\\sim Ueq, Uanis(C56A) \\sim Ueq, Uanis(C55A) \\sim Ueq, Uanis(C54A) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C81) \\sim Ueq, Uanis(C82) \\sim Ueq, Uanis(C83) \\sim Ueq, Uanis(C84)
\\sim Ueq, Uanis(C77A) \\sim Ueq, Uanis(C78A) \\sim Ueq, Uanis(C79A) \\sim Ueq,
Uanis(C80A) \\sim Ueq, Uanis(C83A) \\sim Ueq, Uanis(C84A) \\sim Ueq, Uanis(C71)
\\sim Ueq, Uanis(C72) \\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(C74) \\sim Ueq,
Uanis(C75) \\sim Ueq, Uanis(C76) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C69A) \\sim Ueq, Uanis(C70A) \\sim Ueq, Uanis(C71A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
5.a Riding coordinates:
 C55(H55A,H55B,H55C)
5.b Ternary CH refined with riding coordinates:
 C51(H51), C54(H54), C57(H57), C66(H66), C69(H69), C71(H71), C51A(H51A),
 C54A(H54A), C57A(H57A), C66A(H66A), C69A(H69A), C72A(H72D)
5.c Secondary CH2 refined with riding coordinates:
 C74(H74A,H74B), C75(H75A,H75B), C78(H78A,H78B), C79(H79A,H79B), C80(H80A,
 H80B), C81(H81A,H81B), C82(H82A,H82B), C75A(H75C,H75D), C76A(H76A,H76B),
 C77A(H77B,H77A), C78A(H78C,H78D), C81A(H81C,H81D), C82A(H82C,H82D), C83A(H83A,
 H83B)
5.d Aromatic/amide H refined with riding coordinates:
 C1B(H1B), C4(H4), C7(H7), C13(H13), C19(H19), C26(H26), C30(H30), C32(H32),
 C38(H38), C41(H41), C47(H47), C49(H49), C62(H62), C64(H64), C4A(H4A), C7A(H7A),
  C13A(H13A), C15A(H15A), C19A(H19A), C26A(H26A), C30A(H30A), C32A(H32A),
 C36A(H36A), C39A(H39A), C47A(H47A), C49A(H49A), C62A(H62A), C64A(H64A)
5.e Idealised Me refined as rotating group:
 C030(H03A,H03B,H03C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C56(H56A,H56B,
 H56C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C67(H67A,H67B,H67C), C68(H68A,
 H68B,H68C), C70(H70A,H70B,H70C), C72(H72A,H72B,H72C), C73(H73A,H73B,H73C),
 C52A(H52D,H52E,H52F), C53A(H53D,H53E,H53F), C55A(H55D,H55E,H55F), C56A(H56D,
 H56E,H56F), C58A(H58D,H58E,H58F), C59A(H59D,H59E,H59F), C67A(H67D,H67E,H67F),
 C68A(H68D,H68E,H68F), C70A(H70D,H70E,H70F), C71A(H71A,H71B,H71C), C73A(H73D,
 H73E,H73F), C74A(H74C,H74D,H74E)
;
_atom_sites_solution_hydrogens   mixed
_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 0.70202(4) 0.60655(5) 0.58042(7) 0.0859(6) Uani 1 1 d . . . . .
Cl2 Cl 0.66452(5) 0.54535(6) 0.58875(10) 0.1098(9) Uani 1 1 d . . . . .
Cl3 Cl 0.81402(8) 1.07690(9) 0.43985(12) 0.1675(19) Uani 1 1 d . . . . .
Cl4 Cl 0.82928(8) 1.03249(12) 0.45159(12) 0.173(2) Uani 1 1 d . . . . .
S1 S 0.58994(4) 0.64789(5) 0.53079(5) 0.0734(5) Uani 1 1 d . . . . .
S2 S 0.56192(5) 0.70162(6) 0.50009(6) 0.0893(7) Uani 1 1 d . . . . .
S3 S 0.63948(5) 0.76010(5) 0.50978(6) 0.0766(6) Uani 1 1 d . . . . .
S4 S 0.61981(5) 0.82126(6) 0.48382(7) 0.0909(8) Uani 1 1 d . . . . .
S5 S 0.68087(6) 0.90346(6) 0.47196(10) 0.1138(11) Uani 1 1 d . . . . .
O1 O 0.62498(14) 0.63287(18) 0.54540(17) 0.099(2) Uani 1 1 d . . . . .
O2 O 0.72825(18) 0.9440(2) 0.4656(4) 0.143(4) Uani 1 1 d . . . . .
N1 N 0.5719(2) 0.5013(3) 0.5454(4) 0.146(5) Uani 1 1 d . . . . .
N2 N 0.51825(18) 0.5293(2) 0.5463(3) 0.110(3) Uani 1 1 d . . . . .
N3 N 0.6540(3) 0.9912(2) 0.4484(5) 0.168(7) Uani 1 1 d . . . . .
N4 N 0.7214(4) 1.0600(3) 0.4273(5) 0.193(8) Uani 1 1 d . . . . .
C1 C 0.58773(18) 0.59068(16) 0.5468(2) 0.071(2) Uani 1 1 d . . . . .
C1B C 0.54012(16) 0.6130(2) 0.5311(3) 0.097(3) Uani 1 1 d . . . . .
H1B H 0.523549 0.597228 0.532069 0.117 Uiso 1 1 calc R U . . .
C1C C 0.5438(2) 0.6406(2) 0.5233(3) 0.091(3) Uani 1 1 d . . . . .
C2 C 0.61545(16) 0.60839(17) 0.54944(18) 0.067(2) Uani 1 1 d . . . . .
C3 C 0.63099(17) 0.59640(19) 0.55689(18) 0.073(2) Uani 1 1 d . . . . .
C4 C 0.65813(16) 0.60797(19) 0.5633(2) 0.075(2) Uani 1 1 d . . . . .
H4 H 0.669369 0.626476 0.560757 0.090 Uiso 1 1 calc R U . . .
C5 C 0.66796(15) 0.59263(17) 0.57295(19) 0.0654(19) Uani 1 1 d . . . . .
C6 C 0.6518(2) 0.5666(2) 0.5749(3) 0.087(3) Uani 1 1 d . . . . .
C7 C 0.62465(17) 0.55414(19) 0.5682(2) 0.082(3) Uani 1 1 d . . . . .
H7 H 0.613913 0.535507 0.569611 0.099 Uiso 1 1 calc R U . . .
C8 C 0.61383(16) 0.57010(15) 0.55948(19) 0.0651(18) Uani 1 1 d . . . . .
C9 C 0.58774(16) 0.56349(18) 0.5530(2) 0.072(2) Uani 1 1 d . . . . .
C10 C 0.5660(2) 0.5395(2) 0.5497(3) 0.088(3) Uani 1 1 d . . . . .
C11 C 0.5693(2) 0.5189(3) 0.5499(4) 0.105(4) Uani 1 1 d . . . . .
C12 C 0.53994(19) 0.5326(2) 0.5463(3) 0.091(3) Uani 1 1 d . . . . .
C13 C 0.56807(15) 0.59271(19) 0.5431(2) 0.072(2) Uani 1 1 d . . . . .
H13 H 0.552111 0.576323 0.545077 0.086 Uiso 1 1 calc R U . . .
C14 C 0.56393(17) 0.6145(2) 0.5365(2) 0.089(3) Uani 1 1 d . . . . .
C17 C 0.56753(19) 0.6575(2) 0.5219(2) 0.090(3) Uani 1 1 d . . . . .
C18 C 0.5804(2) 0.6871(2) 0.5158(2) 0.088(3) Uani 1 1 d . . . . .
C19 C 0.60625(19) 0.7047(2) 0.5194(2) 0.083(3) Uani 1 1 d . . . . .
H19 H 0.619356 0.700596 0.526875 0.100 Uiso 1 1 calc R U . . .
C20 C 0.61074(17) 0.7289(2) 0.51067(19) 0.075(2) Uani 1 1 d . . . . .
C21 C 0.58958(18) 0.7314(2) 0.5000(2) 0.083(3) Uani 1 1 d . . . . .
C22 C 0.5969(2) 0.7586(2) 0.4880(2) 0.078(2) Uani 1 1 d . . . . .
C23 C 0.6237(2) 0.7765(2) 0.4927(2) 0.082(3) Uani 1 1 d . . . . .
C24 C 0.63586(19) 0.80393(19) 0.4859(2) 0.077(2) Uani 1 1 d . . . . .
C25 C 0.66442(15) 0.82066(16) 0.4820(2) 0.0659(19) Uani 1 1 d . . . . .
C26 C 0.66904(17) 0.84589(16) 0.4792(2) 0.070(2) Uani 1 1 d . . . . .
H26 H 0.686605 0.860181 0.477351 0.084 Uiso 1 1 calc R U . . .
C27 C 0.64830(19) 0.8506(2) 0.4792(3) 0.084(3) Uani 1 1 d . . . . .
C28 C 0.6489(2) 0.8757(2) 0.4788(3) 0.092(3) Uani 1 1 d . . . . .
C29 C 0.6292(2) 0.8826(3) 0.4845(3) 0.099(3) Uani 1 1 d . . . . .
C030 C 0.7091(3) 0.8526(4) 0.5628(4) 0.173(8) Uani 1 1 d . . . . .
H03A H 0.726193 0.853534 0.565957 0.259 Uiso 1 1 calc R U . . .
H03B H 0.704690 0.858713 0.585607 0.259 Uiso 1 1 calc R U . . .
H03C H 0.710171 0.863894 0.542026 0.259 Uiso 1 1 calc R U . . .
C30 C 0.63973(19) 0.9080(2) 0.4830(3) 0.105(4) Uani 1 1 d . . . . .
H30 H 0.629303 0.916020 0.487047 0.125 Uiso 1 1 calc R U . . .
C31 C 0.6687(2) 0.9246(2) 0.4750(3) 0.106(4) Uani 1 1 d . . . . .
C32 C 0.6796(3) 0.9519(3) 0.4698(4) 0.129(5) Uani 1 1 d . . . . .
H32 H 0.667712 0.958480 0.471760 0.155 Uiso 1 1 calc R U . . .
C33 C 0.7062(3) 0.9708(3) 0.4619(5) 0.132(5) Uani 1 1 d . . . . .
C34 C 0.7163(2) 0.9987(3) 0.4523(5) 0.141(6) Uani 1 1 d . . . . .
C35 C 0.7434(2) 1.01119(19) 0.4514(4) 0.128(5) Uani 1 1 d D . . . .
C36 C 0.7522(2) 0.9928(2) 0.4556(4) 0.116(4) Uani 1 1 d D . . . .
C37 C 0.7272(3) 0.9632(3) 0.4611(5) 0.140(6) Uani 1 1 d . . . . .
C38 C 0.76392(18) 1.0378(2) 0.4448(4) 0.122(5) Uani 1 1 d D . . . .
H38 H 0.759330 1.050900 0.439605 0.147 Uiso 1 1 calc R U . . .
C39 C 0.7919(3) 1.0452(4) 0.4460(5) 0.173(8) Uani 1 1 d D . . . .
C40 C 0.7935(3) 1.0221(4) 0.4510(4) 0.152(6) Uani 1 1 d D U . . .
C41 C 0.7775(2) 0.9960(4) 0.4566(5) 0.175(8) Uani 1 1 d D U . . .
H41 H 0.782267 0.982913 0.460422 0.210 Uiso 1 1 calc R U . . .
C42 C 0.7039(3) 1.0120(2) 0.4437(4) 0.125(5) Uani 1 1 d . . . . .
C43 C 0.6735(3) 0.9991(3) 0.4477(6) 0.147(7) Uani 1 1 d . . . . .
C44 C 0.7134(4) 1.0379(4) 0.4339(6) 0.167(8) Uani 1 1 d . . . . .
C45 C 0.57602(17) 0.76337(19) 0.4709(3) 0.083(2) Uani 1 1 d . . . . .
C46 C 0.57422(17) 0.76480(14) 0.4332(2) 0.0660(19) Uani 1 1 d . . . . .
C47 C 0.55631(18) 0.77159(15) 0.4183(3) 0.075(2) Uani 1 1 d . . . . .
H47 H 0.555800 0.773264 0.392092 0.091 Uiso 1 1 calc R U . . .
C48 C 0.5394(2) 0.77595(18) 0.4398(3) 0.095(3) Uani 1 1 d . . . . .
C49 C 0.54101(18) 0.7756(2) 0.4773(4) 0.103(3) Uani 1 1 d . . . . .
H49 H 0.530035 0.779339 0.492560 0.123 Uiso 1 1 calc R U . . .
C50 C 0.5586(2) 0.7698(3) 0.4926(3) 0.098(3) Uani 1 1 d . . . . .
C51 C 0.5920(2) 0.76017(16) 0.4080(2) 0.076(2) Uani 1 1 d . . . . .
H51 H 0.603101 0.755368 0.423575 0.091 Uiso 1 1 calc R U . . .
C52 C 0.5772(3) 0.7383(3) 0.3795(3) 0.112(4) Uani 1 1 d . . . . .
H52A H 0.562864 0.722869 0.391813 0.168 Uiso 1 1 calc R U . . .
H52B H 0.589388 0.733411 0.368160 0.168 Uiso 1 1 calc R U . . .
H52C H 0.569883 0.744563 0.360154 0.168 Uiso 1 1 calc R U . . .
C53 C 0.6107(3) 0.7861(2) 0.3861(3) 0.100(3) Uani 1 1 d . . . . .
H53A H 0.600089 0.792052 0.372539 0.150 Uiso 1 1 calc R U . . .
H53B H 0.621385 0.782696 0.368474 0.150 Uiso 1 1 calc R U . . .
H53C H 0.622319 0.799870 0.403612 0.150 Uiso 1 1 calc R U . . .
C54 C 0.5184(2) 0.7802(2) 0.4229(4) 0.125(5) Uani 1 1 d . U . . .
H54 H 0.508620 0.777100 0.446856 0.150 Uiso 1 1 calc R U . . .
C55 C 0.4987(5) 0.7617(4) 0.4061(8) 0.257(11) Uani 1 1 d . U . . .
H55A H 0.495473 0.745006 0.416849 0.386 Uiso 1 1 d R U . . .
H55B H 0.502443 0.762006 0.379499 0.386 Uiso 1 1 d R U . . .
H55C H 0.482983 0.763426 0.409409 0.386 Uiso 1 1 d R U . . .
C56 C 0.5285(2) 0.8099(2) 0.4232(4) 0.122(5) Uani 1 1 d . U . . .
H56A H 0.529433 0.815874 0.448872 0.183 Uiso 1 1 calc R U . . .
H56B H 0.516365 0.813534 0.409006 0.183 Uiso 1 1 calc R U . . .
H56C H 0.546035 0.819254 0.411942 0.183 Uiso 1 1 calc R U . . .
C57 C 0.5624(3) 0.7730(2) 0.5389(5) 0.153(7) Uani 1 1 d . . . . .
H57 H 0.579328 0.773590 0.545078 0.184 Uiso 1 1 calc R U . . .
C58 C 0.5421(3) 0.7481(2) 0.5484(5) 0.147(6) Uani 1 1 d . . . . .
H58A H 0.539974 0.746837 0.575492 0.221 Uiso 1 1 calc R U . . .
H58B H 0.546251 0.734728 0.539694 0.221 Uiso 1 1 calc R U . . .
H58C H 0.525634 0.745030 0.536883 0.221 Uiso 1 1 calc R U . . .
C59 C 0.5636(2) 0.7963(3) 0.5548(3) 0.109(3) Uani 1 1 d . . . . .
H59A H 0.547213 0.796307 0.549270 0.163 Uiso 1 1 calc R U . . .
H59B H 0.578546 0.812085 0.544069 0.163 Uiso 1 1 calc R U . . .
H59C H 0.565859 0.796300 0.581745 0.163 Uiso 1 1 calc R U . . .
C60 C 0.68437(16) 0.81326(17) 0.4856(2) 0.0657(19) Uani 1 1 d . . . . .
C61 C 0.6916(2) 0.8037(2) 0.4551(3) 0.095(3) Uani 1 1 d . . . . .
C62 C 0.7118(2) 0.7977(2) 0.4600(3) 0.096(3) Uani 1 1 d . . . . .
H62 H 0.717314 0.791679 0.439228 0.115 Uiso 1 1 calc R U . . .
C63 C 0.72330(19) 0.8001(2) 0.4924(3) 0.084(2) Uani 1 1 d . . . . .
C64 C 0.71602(16) 0.80832(19) 0.5221(3) 0.078(2) Uani 1 1 d . . . . .
H64 H 0.724206 0.809328 0.545330 0.094 Uiso 1 1 calc R U . . .
C65 C 0.69702(19) 0.8154(2) 0.5202(2) 0.081(2) Uani 1 1 d . . . . .
C66 C 0.6756(2) 0.7980(2) 0.4169(3) 0.097(3) Uani 1 1 d . . . . .
H66 H 0.662259 0.803728 0.419813 0.116 Uiso 1 1 calc R U . . .
C67 C 0.6609(3) 0.7683(2) 0.4080(3) 0.144(6) Uani 1 1 d . . . . .
H67A H 0.673453 0.761878 0.407869 0.215 Uiso 1 1 calc R U . . .
H67B H 0.652526 0.765410 0.383624 0.215 Uiso 1 1 calc R U . . .
H67C H 0.647415 0.758854 0.426989 0.215 Uiso 1 1 calc R U . . .
C68 C 0.6938(4) 0.8133(3) 0.3851(3) 0.142(6) Uani 1 1 d . . . . .
H68A H 0.705205 0.831709 0.392655 0.214 Uiso 1 1 calc R U . . .
H68B H 0.683204 0.812717 0.363578 0.214 Uiso 1 1 calc R U . . .
H68C H 0.704601 0.805529 0.378420 0.214 Uiso 1 1 calc R U . . .
C69 C 0.68800(19) 0.82434(17) 0.5549(2) 0.079(2) Uani 1 1 d . . . . .
H69 H 0.671111 0.823940 0.549075 0.094 Uiso 1 1 calc R U . . .
C70 C 0.6835(2) 0.8062(3) 0.5879(2) 0.105(4) Uani 1 1 d . . . . .
H70A H 0.669327 0.788291 0.581964 0.158 Uiso 1 1 calc R U . . .
H70B H 0.678442 0.812666 0.609733 0.158 Uiso 1 1 calc R U . . .
H70C H 0.699717 0.805852 0.593266 0.158 Uiso 1 1 calc R U . . .
C71 C 0.7446(2) 0.7921(2) 0.4957(3) 0.097(3) Uani 1 1 d . U . . .
H71 H 0.746109 0.784233 0.471814 0.117 Uiso 1 1 calc R U . . .
C72 C 0.7401(3) 0.7742(3) 0.5258(5) 0.164(7) Uani 1 1 d . U . . .
H72A H 0.740099 0.782619 0.549354 0.245 Uiso 1 1 calc R U . . .
H72B H 0.754195 0.769778 0.526240 0.245 Uiso 1 1 calc R U . . .
H72C H 0.723084 0.758123 0.522444 0.245 Uiso 1 1 calc R U . . .
C73 C 0.7710(4) 0.8161(4) 0.5056(7) 0.195(8) Uani 1 1 d . U . . .
H73A H 0.784562 0.811053 0.507142 0.293 Uiso 1 1 calc R U . . .
H73B H 0.769526 0.823213 0.529548 0.293 Uiso 1 1 calc R U . . .
H73C H 0.775853 0.829634 0.486337 0.293 Uiso 1 1 calc R U . . .
C74 C 0.5204(3) 0.6452(3) 0.5216(4) 0.127(4) Uani 1 1 d . U . . .
H74A H 0.520121 0.652186 0.496692 0.152 Uiso 1 1 calc R U . . .
H74B H 0.523283 0.658886 0.539990 0.152 Uiso 1 1 calc R U . . .
C75 C 0.4934(2) 0.6209(3) 0.5288(4) 0.123(4) Uani 1 1 d . U . . .
H75A H 0.492755 0.611111 0.551547 0.147 Uiso 1 1 calc R U . . .
H75B H 0.486202 0.608896 0.507271 0.147 Uiso 1 1 calc R U . . .
C76 C 0.4789(4) 0.6419(4) 0.5349(7) 0.190(8) Uani 1 1 d . U . . .
C78 C 0.6030(3) 0.8634(3) 0.4932(4) 0.123(4) Uani 1 1 d D . . . .
H78A H 0.602777 0.851658 0.513180 0.148 Uiso 1 1 calc R U . . .
H78B H 0.594075 0.852494 0.471074 0.148 Uiso 1 1 calc R U . . .
C79 C 0.5894(2) 0.8782(3) 0.5058(6) 0.172(7) Uani 1 1 d D U . . .
H79A H 0.588098 0.888384 0.484808 0.206 Uiso 1 1 calc R U . . .
H79B H 0.599785 0.890703 0.525787 0.206 Uiso 1 1 calc R U . . .
C80 C 0.56178(19) 0.8587(2) 0.5201(4) 0.113(4) Uani 1 1 d D . . . .
H80A H 0.563213 0.848177 0.540518 0.135 Uiso 1 1 calc R U . . .
H80B H 0.551428 0.846492 0.499874 0.135 Uiso 1 1 calc R U . . .
C81 C 0.5466(5) 0.8730(5) 0.5348(8) 0.235(10) Uani 1 1 d . U . . .
H81A H 0.545210 0.884017 0.515139 0.282 Uiso 1 1 calc R U . . .
H81B H 0.555805 0.884304 0.556505 0.282 Uiso 1 1 calc R U . . .
C82 C 0.5176(4) 0.8491(4) 0.5466(6) 0.176(6) Uani 1 1 d . U . . .
H82A H 0.519173 0.839907 0.568657 0.212 Uiso 1 1 calc R U . . .
H82B H 0.510133 0.836193 0.526042 0.212 Uiso 1 1 calc R U . . .
C83 C 0.4972(6) 0.8607(6) 0.5563(8) 0.249(10) Uani 1 1 d . U . . .
C84 C 0.5192(7) 0.8909(7) 0.5492(9) 0.277(13) Uani 1 1 d . U . . .
Cl1A Cl 0.27348(7) 0.23790(6) 0.25280(10) 0.1148(10) Uani 1 1 d . . . . .
Cl2A Cl 0.21290(8) 0.21508(7) 0.24242(15) 0.1554(17) Uani 1 1 d . . . . .
Cl3A Cl 0.74429(10) 0.59698(11) 0.39395(9) 0.1478(15) Uani 1 1 d . . . . .
Cl4A Cl 0.70068(12) 0.53720(12) 0.38240(14) 0.187(2) Uani 1 1 d . . . . .
S1A S 0.31504(6) 0.39146(5) 0.30226(8) 0.1004(9) Uani 1 1 d . . . . .
S2A S 0.36834(7) 0.47349(6) 0.33273(10) 0.1162(11) Uani 1 1 d . . . . .
S3A S 0.42763(5) 0.45463(4) 0.32353(7) 0.0891(7) Uani 1 1 d . . . . .
S4A S 0.48812(5) 0.53484(4) 0.34914(5) 0.0748(5) Uani 1 1 d . . . . .
S5A S 0.57069(5) 0.55625(4) 0.36141(5) 0.0738(5) Uani 1 1 d . . . . .
O1A O 0.30120(12) 0.34203(14) 0.2883(2) 0.100(2) Uani 1 1 d . . . . .
O2A O 0.61442(15) 0.55169(14) 0.36872(17) 0.0906(18) Uani 1 1 d . . . . .
N1A N 0.1636(2) 0.2589(3) 0.2836(6) 0.193(8) Uani 1 1 d . . . . .
N2A N 0.1946(3) 0.3433(3) 0.2880(4) 0.137(4) Uani 1 1 d . . . . .
N3A N 0.65664(19) 0.67324(18) 0.3795(3) 0.118(4) Uani 1 1 d . . . . .
N4A N 0.7273(3) 0.6709(3) 0.4087(3) 0.132(4) Uani 1 1 d . . . . .
C1A C 0.2548(3) 0.3329(3) 0.2842(3) 0.105(4) Uani 1 1 d . . . . .
C2A C 0.2787(3) 0.3272(2) 0.2838(4) 0.114(4) Uani 1 1 d . . . . .
C3A C 0.26442(17) 0.29823(19) 0.2740(3) 0.091(3) Uani 1 1 d . . . . .
C4A C 0.2761(2) 0.2839(2) 0.2696(3) 0.094(3) Uani 1 1 d . . . . .
H4A H 0.294605 0.291510 0.272778 0.112 Uiso 1 1 calc R U . . .
C5A C 0.2601(2) 0.2570(2) 0.2601(4) 0.113(4) Uani 1 1 d . . . . .
C6A C 0.2321(2) 0.2465(2) 0.2560(4) 0.104(4) Uani 1 1 d . . . . .
C7A C 0.2209(2) 0.2619(2) 0.2634(4) 0.123(5) Uani 1 1 d . . . . .
H7A H 0.202453 0.254887 0.260982 0.148 Uiso 1 1 calc R U . . .
C8A C 0.2367(3) 0.2872(3) 0.2743(4) 0.121(5) Uani 1 1 d . . . . .
C9A C 0.2319(3) 0.3111(3) 0.2804(4) 0.113(4) Uani 1 1 d . . . . .
C10A C 0.2061(2) 0.3062(3) 0.2828(5) 0.132(5) Uani 1 1 d . . . . .
C11A C 0.1823(3) 0.2794(4) 0.2856(7) 0.196(10) Uani 1 1 d . . . . .
C12A C 0.2023(2) 0.3290(3) 0.2838(4) 0.115(4) Uani 1 1 d . . . . .
C13A C 0.2603(2) 0.3610(3) 0.2893(4) 0.118(4) Uani 1 1 d . . . . .
H13A H 0.245222 0.363029 0.286512 0.142 Uiso 1 1 calc R U . . .
C14A C 0.2835(2) 0.3843(2) 0.2972(3) 0.102(4) Uani 1 1 d . . . . .
C15A C 0.2839(3) 0.4081(3) 0.3008(5) 0.154(7) Uani 1 1 d . . . . .
H15A H 0.267818 0.407928 0.296019 0.185 Uiso 1 1 calc R U . . .
C16A C 0.3023(3) 0.4288(3) 0.3094(5) 0.153(7) Uani 1 1 d . . . . .
C17A C 0.3263(2) 0.4245(2) 0.3107(4) 0.105(4) Uani 1 1 d . . . . .
C18A C 0.3536(2) 0.4417(2) 0.3173(3) 0.099(3) Uani 1 1 d . . . . .
C19A C 0.3711(2) 0.43248(16) 0.3127(3) 0.098(4) Uani 1 1 d . . . . .
H19A H 0.365930 0.415171 0.304428 0.118 Uiso 1 1 calc R U . . .
C20A C 0.39885(18) 0.45246(16) 0.3222(3) 0.090(3) Uani 1 1 d . . . . .
C21A C 0.3988(2) 0.47600(19) 0.3348(3) 0.091(3) Uani 1 1 d . . . . .
C22A C 0.4237(2) 0.4957(2) 0.3451(3) 0.091(3) Uani 1 1 d . . . . .
C23A C 0.4415(2) 0.48733(16) 0.3413(3) 0.079(2) Uani 1 1 d . . . . .
C24A C 0.47063(19) 0.49991(15) 0.3467(2) 0.073(2) Uani 1 1 d . . . . .
C25A C 0.4868(2) 0.49149(17) 0.3500(2) 0.076(2) Uani 1 1 d . . . . .
C26A C 0.5149(2) 0.51030(16) 0.3542(2) 0.082(3) Uani 1 1 d . . . . .
H26A H 0.528452 0.506090 0.357501 0.098 Uiso 1 1 calc R U . . .
C27A C 0.51816(18) 0.53564(14) 0.35258(18) 0.067(2) Uani 1 1 d . . . . .
C28A C 0.54429(18) 0.55903(13) 0.3540(2) 0.068(2) Uani 1 1 d . . . . .
C29A C 0.5504(2) 0.58476(16) 0.3479(2) 0.074(2) Uani 1 1 d . . . . .
C30A C 0.57883(16) 0.60226(17) 0.3509(2) 0.076(2) Uani 1 1 d . . . . .
H30A H 0.587046 0.620805 0.347574 0.091 Uiso 1 1 calc R U . . .
C31A C 0.5921(2) 0.59024(16) 0.3585(2) 0.073(2) Uani 1 1 d . . . . .
C32A C 0.61939(19) 0.60535(17) 0.3644(2) 0.075(2) Uani 1 1 d . . . . .
H32A H 0.626299 0.623828 0.362432 0.090 Uiso 1 1 calc R U . . .
C33A C 0.6380(2) 0.59826(18) 0.3724(2) 0.078(2) Uani 1 1 d . . . . .
C34A C 0.66601(18) 0.6166(2) 0.3806(2) 0.085(3) Uani 1 1 d . . . . .
C35A C 0.6795(3) 0.6003(2) 0.3837(2) 0.094(3) Uani 1 1 d . . . . .
C36A C 0.7057(3) 0.6074(3) 0.3877(2) 0.124(5) Uani 1 1 d . . . . .
H36A H 0.719073 0.625334 0.390005 0.149 Uiso 1 1 calc R U . . .
C37A C 0.7112(3) 0.5890(3) 0.3881(3) 0.100(3) Uani 1 1 d . . . . .
C38A C 0.6937(3) 0.5613(3) 0.3842(3) 0.106(4) Uani 1 1 d . . . . .
C39A C 0.6654(3) 0.5540(2) 0.3799(2) 0.100(3) Uani 1 1 d . . . . .
H39A H 0.651572 0.536266 0.377565 0.120 Uiso 1 1 calc R U . . .
C40A C 0.6611(2) 0.5748(2) 0.3797(2) 0.086(3) Uani 1 1 d . . . . .
C41A C 0.6364(2) 0.57211(16) 0.3731(2) 0.076(2) Uani 1 1 d . . . . .
C42A C 0.6777(2) 0.64417(19) 0.3857(3) 0.091(3) Uani 1 1 d . . . . .
C43A C 0.6660(2) 0.6579(2) 0.3840(3) 0.103(4) Uani 1 1 d . . . . .
C44A C 0.7061(2) 0.6594(3) 0.3987(3) 0.106(4) Uani 1 1 d . . . . .
C45A C 0.4310(2) 0.5220(2) 0.3613(3) 0.095(3) Uani 1 1 d . . . . .
C46A C 0.4302(4) 0.5402(2) 0.3395(4) 0.138(6) Uani 1 1 d . . . . .
C47A C 0.4356(3) 0.5643(2) 0.3573(3) 0.105(4) Uani 1 1 d . . . . .
H47A H 0.436835 0.578354 0.342462 0.126 Uiso 1 1 calc R U . . .
C48A C 0.4388(2) 0.5676(2) 0.3938(4) 0.104(4) Uani 1 1 d . . . . .
C49A C 0.4359(2) 0.5478(3) 0.4148(4) 0.112(4) Uani 1 1 d . . . . .
H49A H 0.436136 0.549964 0.440969 0.135 Uiso 1 1 calc R U . . .
C50A C 0.4324(2) 0.5235(2) 0.4012(3) 0.097(3) Uani 1 1 d . . . . .
C51A C 0.4256(3) 0.5380(3) 0.3005(4) 0.154(5) Uani 1 1 d D U . . .
H51A H 0.420519 0.519659 0.292698 0.185 Uiso 1 1 calc R U . . .
C52A C 0.4024(3) 0.5431(4) 0.2896(5) 0.191(9) Uani 1 1 d D U . . .
H52D H 0.385811 0.529114 0.299917 0.287 Uiso 1 1 calc R U . . .
H52E H 0.401017 0.543287 0.262477 0.287 Uiso 1 1 calc R U . . .
H52F H 0.406064 0.560190 0.299588 0.287 Uiso 1 1 calc R U . . .
C53A C 0.4512(5) 0.5573(5) 0.2803(6) 0.241(10) Uani 1 1 d D U . . .
H53D H 0.457350 0.575228 0.289220 0.362 Uiso 1 1 calc R U . . .
H53E H 0.447939 0.556433 0.253528 0.362 Uiso 1 1 calc R U . . .
H53F H 0.464714 0.552448 0.285334 0.362 Uiso 1 1 calc R U . . .
C54A C 0.4472(2) 0.59534(19) 0.4120(4) 0.125(4) Uani 1 1 d D U . . .
H54A H 0.439756 0.591548 0.437701 0.150 Uiso 1 1 calc R U . . .
C55A C 0.4335(3) 0.6090(3) 0.3909(6) 0.198(8) Uani 1 1 d D U . . .
H55D H 0.443524 0.628099 0.395208 0.297 Uiso 1 1 calc R U . . .
H55E H 0.415471 0.601965 0.400290 0.297 Uiso 1 1 calc R U . . .
H55F H 0.432921 0.605478 0.364252 0.297 Uiso 1 1 calc R U . . .
C56A C 0.4766(2) 0.6110(3) 0.4164(5) 0.172(7) Uani 1 1 d D U . . .
H56D H 0.482202 0.602245 0.434531 0.257 Uiso 1 1 calc R U . . .
H56E H 0.481779 0.628745 0.425193 0.257 Uiso 1 1 calc R U . . .
H56F H 0.485037 0.612111 0.392460 0.257 Uiso 1 1 calc R U . . .
C57A C 0.4295(2) 0.5020(3) 0.4270(3) 0.111(4) Uani 1 1 d . . . . .
H57A H 0.425859 0.486646 0.410940 0.133 Uiso 1 1 calc R U . . .
C58A C 0.4517(2) 0.5072(2) 0.4492(3) 0.110(4) Uani 1 1 d . . . . .
H58D H 0.465173 0.506779 0.433513 0.165 Uiso 1 1 calc R U . . .
H58E H 0.446242 0.493718 0.468577 0.165 Uiso 1 1 calc R U . . .
H58F H 0.458953 0.524606 0.460687 0.165 Uiso 1 1 calc R U . . .
C59A C 0.4032(3) 0.4937(4) 0.4496(5) 0.203(11) Uani 1 1 d . . . . .
H59D H 0.404035 0.509339 0.460643 0.304 Uiso 1 1 calc R U . . .
H59E H 0.401237 0.481240 0.469223 0.304 Uiso 1 1 calc R U . . .
H59F H 0.388071 0.485234 0.432686 0.304 Uiso 1 1 calc R U . . .
C60A C 0.47787(18) 0.46079(17) 0.3480(2) 0.074(2) Uani 1 1 d . . . . .
C61A C 0.48138(16) 0.45191(15) 0.3131(3) 0.073(2) Uani 1 1 d . . . . .
C62A C 0.4759(2) 0.42633(17) 0.3096(3) 0.094(3) Uani 1 1 d . . . . .
H62A H 0.478626 0.420613 0.286237 0.113 Uiso 1 1 calc R U . . .
C63A C 0.4659(2) 0.40739(17) 0.3403(3) 0.101(4) Uani 1 1 d . . . . .
C64A C 0.4631(2) 0.4188(2) 0.3755(3) 0.093(3) Uani 1 1 d . . . . .
H64A H 0.456233 0.407583 0.396588 0.111 Uiso 1 1 calc R U . . .
C65A C 0.47008(18) 0.44504(17) 0.3791(3) 0.083(3) Uani 1 1 d . . . . .
C66A C 0.4898(2) 0.46799(17) 0.2793(3) 0.084(3) Uani 1 1 d . . . . .
H66A H 0.488217 0.483911 0.284527 0.101 Uiso 1 1 calc R U . . .
C67A C 0.4715(3) 0.4539(2) 0.2451(3) 0.115(4) Uani 1 1 d . . . . .
H67D H 0.475634 0.440827 0.235010 0.173 Uiso 1 1 calc R U . . .
H67E H 0.474399 0.466945 0.226011 0.173 Uiso 1 1 calc R U . . .
H67F H 0.453022 0.445000 0.253085 0.173 Uiso 1 1 calc R U . . .
C68A C 0.5200(2) 0.4786(3) 0.2683(3) 0.102(3) Uani 1 1 d . . . . .
H68D H 0.530517 0.481993 0.290872 0.153 Uiso 1 1 calc R U . . .
H68E H 0.526694 0.494950 0.253981 0.153 Uiso 1 1 calc R U . . .
H68F H 0.521206 0.465303 0.253193 0.153 Uiso 1 1 calc R U . . .
C69A C 0.4596(4) 0.3791(3) 0.3341(6) 0.174(7) Uani 1 1 d . U . . .
H69A H 0.446787 0.369199 0.354460 0.209 Uiso 1 1 calc R U . . .
C70A C 0.4411(5) 0.3676(3) 0.2955(6) 0.216(9) Uani 1 1 d . U . . .
H70D H 0.425771 0.370072 0.297568 0.324 Uiso 1 1 calc R U . . .
H70E H 0.435057 0.348776 0.292679 0.324 Uiso 1 1 calc R U . . .
H70F H 0.451605 0.377226 0.273843 0.324 Uiso 1 1 calc R U . . .
C71A C 0.4823(4) 0.3766(3) 0.3439(8) 0.234(9) Uani 1 1 d . U . . .
H71A H 0.486941 0.381534 0.369970 0.350 Uiso 1 1 calc R U . . .
H71B H 0.497252 0.388184 0.328043 0.350 Uiso 1 1 calc R U . . .
H71C H 0.478033 0.358258 0.340301 0.350 Uiso 1 1 calc R U . . .
C72A C 0.4665(3) 0.4533(2) 0.4153(3) 0.102(3) Uani 1 1 d . . . . .
H72D H 0.472308 0.472506 0.413007 0.123 Uiso 1 1 calc R U . . .
C73A C 0.4381(4) 0.4399(3) 0.4278(3) 0.137(5) Uani 1 1 d . . . . .
H73D H 0.427854 0.444143 0.410550 0.206 Uiso 1 1 calc R U . . .
H73E H 0.437147 0.445952 0.452764 0.206 Uiso 1 1 calc R U . . .
H73F H 0.430943 0.420743 0.428154 0.206 Uiso 1 1 calc R U . . .
C74A C 0.4835(3) 0.4512(3) 0.4454(3) 0.120(4) Uani 1 1 d . . . . .
H74C H 0.477881 0.432643 0.449616 0.181 Uiso 1 1 calc R U . . .
H74D H 0.481510 0.459017 0.468406 0.181 Uiso 1 1 calc R U . . .
H74E H 0.501972 0.460702 0.437571 0.181 Uiso 1 1 calc R U . . .
C75A C 0.3037(3) 0.4538(3) 0.3224(6) 0.166(8) Uani 1 1 d . . . . .
H75C H 0.287095 0.449850 0.334923 0.199 Uiso 1 1 calc R U . . .
H75D H 0.318458 0.463118 0.340128 0.199 Uiso 1 1 calc R U . . .
C76A C 0.3076(4) 0.4687(3) 0.2917(5) 0.158(6) Uani 1 1 d . . . . .
H76A H 0.298005 0.457848 0.269950 0.190 Uiso 1 1 calc R U . . .
H76B H 0.326567 0.479714 0.285670 0.190 Uiso 1 1 calc R U . . .
C77A C 0.2933(3) 0.4889(3) 0.3083(5) 0.149(5) Uani 1 1 d . U . . .
H77B H 0.296363 0.489205 0.335381 0.179 Uiso 1 1 calc R U . . .
H77A H 0.306816 0.506690 0.299675 0.179 Uiso 1 1 calc R U . . .
C78A C 0.2684(4) 0.4914(4) 0.3073(6) 0.186(7) Uani 1 1 d . U . . .
H78C H 0.254314 0.477266 0.322501 0.223 Uiso 1 1 calc R U . . .
H78D H 0.261968 0.489705 0.281519 0.223 Uiso 1 1 calc R U . . .
C79A C 0.2532(7) 0.5271(8) 0.3181(11) 0.314(15) Uani 1 1 d D U . . .
C80A C 0.2770(6) 0.5227(6) 0.3255(9) 0.255(11) Uani 1 1 d D U . . .
C81A C 0.53187(19) 0.59586(13) 0.3396(3) 0.084(3) Uani 1 1 d D . . . .
H81C H 0.517820 0.583419 0.322678 0.100 Uiso 1 1 calc R U . . .
H81D H 0.523269 0.596067 0.363171 0.100 Uiso 1 1 calc R U . . .
C82A C 0.5443(2) 0.62368(19) 0.3223(3) 0.108(3) Uani 1 1 d D U . . .
H82C H 0.555697 0.625367 0.300892 0.129 Uiso 1 1 calc R U . . .
H82D H 0.554963 0.637432 0.340820 0.129 Uiso 1 1 calc R U . . .
C83A C 0.5190(3) 0.6259(3) 0.3091(6) 0.197(7) Uani 1 1 d D U . . .
H83A H 0.509929 0.614369 0.287592 0.236 Uiso 1 1 calc R U . . .
H83B H 0.506258 0.621900 0.329539 0.236 Uiso 1 1 calc R U . . .
C84A C 0.5337(3) 0.6565(3) 0.2979(5) 0.170(7) Uani 1 1 d D 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 C5 1.758(8) . ?
Cl2 C6 1.811(10) . ?
Cl3 C39 1.663(19) . ?
Cl4 C40 1.864(17) . ?
S1 C14 1.792(11) . ?
S1 C17 1.697(10) . ?
S2 C18 1.773(10) . ?
S2 C21 1.685(11) . ?
S3 C20 1.760(11) . ?
S3 C23 1.744(9) . ?
S4 C24 1.695(9) . ?
S4 C27 1.703(11) . ?
S5 C28 1.780(11) . ?
S5 C31 1.712(10) . ?
O1 C2 1.260(11) . ?
O2 C37 1.166(19) . ?
N1 C11 1.125(18) . ?
N2 C12 1.185(13) . ?
N3 C43 0.994(16) . ?
N4 C44 1.16(2) . ?
C1 C2 1.427(12) . ?
C1 C9 1.608(13) . ?
C1 C13 1.223(12) . ?
C1B H1B 0.9500 . ?
C1B C1C 1.540(15) . ?
C1B C14 1.368(13) . ?
C1C C17 1.240(14) . ?
C1C C74 1.525(16) . ?
C2 C3 1.426(13) . ?
C3 C4 1.401(12) . ?
C3 C8 1.358(12) . ?
C4 H4 0.9500 . ?
C4 C5 1.334(13) . ?
C5 C6 1.334(13) . ?
C6 C7 1.400(14) . ?
C7 H7 0.9500 . ?
C7 C8 1.402(13) . ?
C8 C9 1.396(12) . ?
C9 C10 1.349(14) . ?
C10 C11 1.319(17) . ?
C10 C12 1.373(14) . ?
C13 H13 0.9500 . ?
C13 C14 1.432(15) . ?
C17 C18 1.521(16) . ?
C18 C19 1.344(14) . ?
C19 H19 0.9500 . ?
C19 C20 1.345(14) . ?
C20 C21 1.373(12) . ?
C21 C22 1.490(14) . ?
C22 C23 1.397(14) . ?
C22 C45 1.517(12) . ?
C23 C24 1.413(14) . ?
C24 C25 1.463(12) . ?
C25 C26 1.366(11) . ?
C25 C60 1.441(9) . ?
C26 H26 0.9500 . ?
C26 C27 1.374(12) . ?
C27 C28 1.453(14) . ?
C28 C29 1.415(14) . ?
C29 C30 1.295(16) . ?
C29 C78 1.409(18) . ?
C030 H03A 0.9800 . ?
C030 H03B 0.9800 . ?
C030 H03C 0.9800 . ?
C030 C69 1.519(17) . ?
C30 H30 0.9500 . ?
C30 C31 1.504(16) . ?
C31 C32 1.408(17) . ?
C32 H32 0.9500 . ?
C32 C33 1.42(2) . ?
C33 C34 1.47(2) . ?
C33 C37 1.50(2) . ?
C34 C35 1.379(17) . ?
C34 C42 1.339(19) . ?
C35 C36 1.417(11) . ?
C35 C38 1.434(12) . ?
C36 C37 1.627(19) . ?
C36 C41 1.397(11) . ?
C38 H38 0.9500 . ?
C38 C39 1.469(12) . ?
C39 C40 1.422(13) . ?
C40 C41 1.347(13) . ?
C41 H41 0.9500 . ?
C42 C43 1.56(2) . ?
C42 C44 1.38(2) . ?
C45 C46 1.368(12) . ?
C45 C50 1.474(14) . ?
C46 C47 1.402(11) . ?
C46 C51 1.505(13) . ?
C47 H47 0.9500 . ?
C47 C48 1.378(15) . ?
C48 C49 1.357(16) . ?
C48 C54 1.501(14) . ?
C49 H49 0.9500 . ?
C49 C50 1.355(14) . ?
C50 C57 1.68(2) . ?
C51 H51 1.0000 . ?
C51 C52 1.529(13) . ?
C51 C53 1.571(15) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54 1.0000 . ?
C54 C55 1.28(2) . ?
C54 C56 1.530(15) . ?
C55 H55A 0.9803 . ?
C55 H55B 0.9805 . ?
C55 H55C 0.9792 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57 1.0000 . ?
C57 C58 1.387(18) . ?
C57 C59 1.451(18) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C61 1.393(11) . ?
C60 C65 1.421(12) . ?
C61 C62 1.403(14) . ?
C61 C66 1.601(14) . ?
C62 H62 0.9500 . ?
C62 C63 1.321(14) . ?
C63 C64 1.329(13) . ?
C63 C71 1.543(11) . ?
C64 H64 0.9500 . ?
C64 C65 1.369(11) . ?
C65 C69 1.549(11) . ?
C66 H66 1.0000 . ?
C66 C67 1.535(16) . ?
C66 C68 1.516(17) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69 1.0000 . ?
C69 C70 1.528(14) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71 1.0000 . ?
C71 C72 1.435(17) . ?
C71 C73 1.52(2) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.531(17) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.82(2) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 C79 1.514(12) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.528(11) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 C81 1.58(3) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.63(3) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C83 1.68(3) . ?
C83 C84 1.60(4) . ?
Cl1A C5A 1.678(11) . ?
Cl2A C6A 1.681(12) . ?
Cl3A C37A 1.762(13) . ?
Cl4A C38A 1.658(12) . ?
S1A C14A 1.685(10) . ?
S1A C17A 1.731(10) . ?
S2A C18A 1.710(10) . ?
S2A C21A 1.715(11) . ?
S3A C20A 1.627(10) . ?
S3A C23A 1.784(8) . ?
S4A C24A 1.774(8) . ?
S4A C27A 1.741(10) . ?
S5A C28A 1.655(10) . ?
S5A C31A 1.746(9) . ?
O1A C2A 1.173(14) . ?
O2A C41A 1.254(11) . ?
N1A C11A 1.15(2) . ?
N2A C12A 1.147(15) . ?
N3A C43A 1.275(16) . ?
N4A C44A 1.134(16) . ?
C1A C2A 1.589(16) . ?
C1A C9A 1.317(18) . ?
C1A C13A 1.526(16) . ?
C2A C3A 1.513(15) . ?
C3A C4A 1.331(13) . ?
C3A C8A 1.415(16) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.414(16) . ?
C5A C6A 1.445(15) . ?
C6A C7A 1.377(15) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.355(16) . ?
C8A C9A 1.576(14) . ?
C9A C10A 1.389(16) . ?
C10A C11A 1.50(2) . ?
C10A C12A 1.459(18) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.391(15) . ?
C14A C15A 1.395(17) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.19(2) . ?
C16A C17A 1.545(16) . ?
C16A C75A 1.500(17) . ?
C17A C18A 1.422(14) . ?
C18A C19A 1.382(14) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.492(12) . ?
C20A C21A 1.453(13) . ?
C21A C22A 1.386(15) . ?
C22A C23A 1.360(13) . ?
C22A C45A 1.495(12) . ?
C23A C24A 1.495(13) . ?
C24A C25A 1.272(13) . ?
C25A C26A 1.461(14) . ?
C25A C60A 1.604(12) . ?
C26A H26A 0.9500 . ?
C26A C27A 1.399(11) . ?
C27A C28A 1.458(11) . ?
C28A C29A 1.381(10) . ?
C29A C30A 1.458(13) . ?
C29A C81A 1.549(13) . ?
C30A H30A 0.9500 . ?
C30A C31A 1.312(12) . ?
C31A C32A 1.403(13) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.374(13) . ?
C33A C34A 1.475(14) . ?
C33A C41A 1.489(12) . ?
C34A C35A 1.514(15) . ?
C34A C42A 1.418(14) . ?
C35A C36A 1.382(17) . ?
C35A C40A 1.343(15) . ?
C36A H36A 0.9500 . ?
C36A C37A 1.272(16) . ?
C37A C38A 1.427(18) . ?
C38A C39A 1.495(16) . ?
C39A H39A 0.9500 . ?
C39A C40A 1.361(14) . ?
C40A C41A 1.397(15) . ?
C42A C43A 1.293(17) . ?
C42A C44A 1.518(17) . ?
C45A C46A 1.342(15) . ?
C45A C50A 1.442(15) . ?
C46A C47A 1.439(13) . ?
C46A C51A 1.424(18) . ?
C47A H47A 0.9500 . ?
C47A C48A 1.328(17) . ?
C48A C49A 1.326(18) . ?
C48A C54A 1.583(13) . ?
C49A H49A 0.9500 . ?
C49A C50A 1.415(15) . ?
C50A C57A 1.507(18) . ?
C51A H51A 1.0000 . ?
C51A C52A 1.579(12) . ?
C51A C53A 1.537(13) . ?
C52A H52D 0.9800 . ?
C52A H52E 0.9800 . ?
C52A H52F 0.9800 . ?
C53A H53D 0.9800 . ?
C53A H53E 0.9800 . ?
C53A H53F 0.9800 . ?
C54A H54A 1.0000 . ?
C54A C55A 1.586(12) . ?
C54A C56A 1.499(12) . ?
C55A H55D 0.9800 . ?
C55A H55E 0.9800 . ?
C55A H55F 0.9800 . ?
C56A H56D 0.9800 . ?
C56A H56E 0.9800 . ?
C56A H56F 0.9800 . ?
C57A H57A 1.0000 . ?
C57A C58A 1.421(17) . ?
C57A C59A 1.588(17) . ?
C58A H58D 0.9800 . ?
C58A H58E 0.9800 . ?
C58A H58F 0.9800 . ?
C59A H59D 0.9800 . ?
C59A H59E 0.9800 . ?
C59A H59F 0.9800 . ?
C60A C61A 1.414(12) . ?
C60A C65A 1.377(12) . ?
C61A C62A 1.371(12) . ?
C61A C66A 1.466(13) . ?
C62A H62A 0.9500 . ?
C62A C63A 1.465(15) . ?
C63A C64A 1.477(17) . ?
C63A C69A 1.52(2) . ?
C64A H64A 0.9500 . ?
C64A C65A 1.387(14) . ?
C65A C72A 1.441(15) . ?
C66A H66A 1.0000 . ?
C66A C67A 1.567(13) . ?
C66A C68A 1.604(15) . ?
C67A H67D 0.9800 . ?
C67A H67E 0.9800 . ?
C67A H67F 0.9800 . ?
C68A H68D 0.9800 . ?
C68A H68E 0.9800 . ?
C68A H68F 0.9800 . ?
C69A H69A 1.0000 . ?
C69A C70A 1.68(3) . ?
C69A C71A 1.45(3) . ?
C70A H70D 0.9800 . ?
C70A H70E 0.9800 . ?
C70A H70F 0.9800 . ?
C71A H71A 0.9800 . ?
C71A H71B 0.9800 . ?
C71A H71C 0.9800 . ?
C72A H72D 1.0000 . ?
C72A C73A 1.51(2) . ?
C72A C74A 1.517(16) . ?
C73A H73D 0.9800 . ?
C73A H73E 0.9800 . ?
C73A H73F 0.9800 . ?
C74A H74C 0.9800 . ?
C74A H74D 0.9800 . ?
C74A H74E 0.9800 . ?
C75A H75C 0.9900 . ?
C75A H75D 0.9900 . ?
C75A C76A 1.36(2) . ?
C76A H76A 0.9900 . ?
C76A H76B 0.9900 . ?
C76A C77A 1.86(2) . ?
C77A H77B 0.9900 . ?
C77A H77A 0.9900 . ?
C77A C78A 1.53(2) . ?
C78A H78C 0.9900 . ?
C78A H78D 0.9900 . ?
C78A C80A 1.77(3) . ?
C79A C80A 1.565(14) . ?
C81A H81C 0.9900 . ?
C81A H81D 0.9900 . ?
C81A C82A 1.545(10) . ?
C82A H82C 0.9900 . ?
C82A H82D 0.9900 . ?
C82A C83A 1.625(12) . ?
C83A H83A 0.9900 . ?
C83A H83B 0.9900 . ?
C83A C84A 1.601(12) . ?

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
C17 S1 C14 90.5(5) . . ?
C21 S2 C18 89.7(5) . . ?
C23 S3 C20 94.9(5) . . ?
C24 S4 C27 93.0(5) . . ?
C31 S5 C28 91.3(6) . . ?
C2 C1 C9 98.5(7) . . ?
C13 C1 C2 136.2(9) . . ?
C13 C1 C9 125.3(8) . . ?
C1C C1B H1B 124.6 . . ?
C14 C1B H1B 124.6 . . ?
C14 C1B C1C 110.8(9) . . ?
C17 C1C C1B 111.2(9) . . ?
C17 C1C C74 127.0(11) . . ?
C74 C1C C1B 121.5(9) . . ?
O1 C2 C1 121.0(9) . . ?
O1 C2 C3 123.6(8) . . ?
C3 C2 C1 115.4(8) . . ?
C4 C3 C2 129.9(9) . . ?
C8 C3 C2 106.2(7) . . ?
C8 C3 C4 123.7(9) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.0(9) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 Cl1 120.0(7) . . ?
C4 C5 C6 119.0(8) . . ?
C6 C5 Cl1 120.9(8) . . ?
C5 C6 Cl2 119.9(8) . . ?
C5 C6 C7 124.0(9) . . ?
C7 C6 Cl2 116.0(8) . . ?
C6 C7 H7 121.1 . . ?
C6 C7 C8 117.7(9) . . ?
C8 C7 H7 121.1 . . ?
C3 C8 C7 116.5(8) . . ?
C3 C8 C9 112.9(8) . . ?
C9 C8 C7 130.5(8) . . ?
C8 C9 C1 106.9(7) . . ?
C10 C9 C1 123.3(9) . . ?
C10 C9 C8 129.7(10) . . ?
C9 C10 C12 130.3(11) . . ?
C11 C10 C9 117.2(10) . . ?
C11 C10 C12 112.5(11) . . ?
N1 C11 C10 171.4(18) . . ?
N2 C12 C10 171.6(14) . . ?
C1 C13 H13 113.1 . . ?
C1 C13 C14 133.8(9) . . ?
C14 C13 H13 113.1 . . ?
C1B C14 S1 109.5(9) . . ?
C1B C14 C13 126.2(10) . . ?
C13 C14 S1 124.2(7) . . ?
C1C C17 S1 117.9(10) . . ?
C1C C17 C18 129.6(10) . . ?
C18 C17 S1 112.3(7) . . ?
C17 C18 S2 121.2(7) . . ?
C19 C18 S2 112.7(9) . . ?
C19 C18 C17 125.9(9) . . ?
C18 C19 H19 125.1 . . ?
C20 C19 C18 109.7(10) . . ?
C20 C19 H19 125.1 . . ?
C19 C20 S3 132.9(7) . . ?
C19 C20 C21 117.8(10) . . ?
C21 C20 S3 109.3(8) . . ?
C20 C21 S2 110.0(8) . . ?
C20 C21 C22 113.6(9) . . ?
C22 C21 S2 136.1(7) . . ?
C21 C22 C45 119.1(9) . . ?
C23 C22 C21 112.7(7) . . ?
C23 C22 C45 128.1(9) . . ?
C22 C23 S3 109.4(8) . . ?
C22 C23 C24 124.9(8) . . ?
C24 C23 S3 125.7(7) . . ?
C23 C24 S4 125.0(7) . . ?
C23 C24 C25 122.3(8) . . ?
C25 C24 S4 112.7(7) . . ?
C26 C25 C24 105.9(7) . . ?
C26 C25 C60 125.5(8) . . ?
C60 C25 C24 128.1(8) . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.1(9) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 S4 108.4(7) . . ?
C26 C27 C28 128.9(9) . . ?
C28 C27 S4 122.5(7) . . ?
C27 C28 S5 114.0(8) . . ?
C29 C28 S5 113.3(9) . . ?
C29 C28 C27 132.7(11) . . ?
C30 C29 C28 109.4(11) . . ?
C30 C29 C78 129.1(9) . . ?
C78 C29 C28 121.3(11) . . ?
H03A C030 H03B 109.5 . . ?
H03A C030 H03C 109.5 . . ?
H03B C030 H03C 109.5 . . ?
C69 C030 H03A 109.5 . . ?
C69 C030 H03B 109.5 . . ?
C69 C030 H03C 109.5 . . ?
C29 C30 H30 120.4 . . ?
C29 C30 C31 119.1(8) . . ?
C31 C30 H30 120.4 . . ?
C30 C31 S5 106.7(8) . . ?
C32 C31 S5 134.3(11) . . ?
C32 C31 C30 118.9(10) . . ?
C31 C32 H32 116.3 . . ?
C31 C32 C33 127.4(11) . . ?
C33 C32 H32 116.3 . . ?
C32 C33 C34 125.6(10) . . ?
C32 C33 C37 121.2(12) . . ?
C34 C33 C37 113.1(13) . . ?
C35 C34 C33 108.0(11) . . ?
C42 C34 C33 132.0(12) . . ?
C42 C34 C35 120.0(14) . . ?
C34 C35 C36 110.7(11) . . ?
C34 C35 C38 134.3(12) . . ?
C36 C35 C38 114.8(11) . . ?
C35 C36 C37 110.5(11) . . ?
C41 C36 C35 131.5(14) . . ?
C41 C36 C37 117.9(13) . . ?
O2 C37 C33 136.5(15) . . ?
O2 C37 C36 126.4(15) . . ?
C33 C37 C36 96.8(13) . . ?
C35 C38 H38 119.3 . . ?
C35 C38 C39 121.5(12) . . ?
C39 C38 H38 119.3 . . ?
C38 C39 Cl3 117.4(14) . . ?
C40 C39 Cl3 134.0(13) . . ?
C40 C39 C38 108.6(14) . . ?
C39 C40 Cl4 106.9(13) . . ?
C41 C40 Cl4 113.8(12) . . ?
C41 C40 C39 139.2(16) . . ?
C36 C41 H41 127.9 . . ?
C40 C41 C36 104.1(15) . . ?
C40 C41 H41 127.9 . . ?
C34 C42 C43 121.0(13) . . ?
C34 C42 C44 131.7(14) . . ?
C44 C42 C43 107.1(13) . . ?
N3 C43 C42 176(3) . . ?
N4 C44 C42 177(2) . . ?
C46 C45 C22 120.5(9) . . ?
C46 C45 C50 115.3(8) . . ?
C50 C45 C22 123.8(9) . . ?
C45 C46 C47 119.3(9) . . ?
C45 C46 C51 120.4(7) . . ?
C47 C46 C51 120.2(7) . . ?
C46 C47 H47 118.4 . . ?
C48 C47 C46 123.1(9) . . ?
C48 C47 H47 118.4 . . ?
C47 C48 C54 121.9(11) . . ?
C49 C48 C47 119.7(9) . . ?
C49 C48 C54 118.3(12) . . ?
C48 C49 H49 120.8 . . ?
C50 C49 C48 118.4(11) . . ?
C50 C49 H49 120.8 . . ?
C45 C50 C57 119.1(9) . . ?
C49 C50 C45 124.0(10) . . ?
C49 C50 C57 116.7(11) . . ?
C46 C51 H51 108.5 . . ?
C46 C51 C52 113.8(8) . . ?
C46 C51 C53 109.8(7) . . ?
C52 C51 H51 108.5 . . ?
C52 C51 C53 107.7(9) . . ?
C53 C51 H51 108.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C48 C54 H54 93.6 . . ?
C48 C54 C56 107.7(8) . . ?
C55 C54 C48 121.4(16) . . ?
C55 C54 H54 93.6 . . ?
C55 C54 C56 129.8(16) . . ?
C56 C54 H54 93.6 . . ?
C54 C55 H55A 107.4 . . ?
C54 C55 H55B 110.4 . . ?
C54 C55 H55C 110.6 . . ?
H55A C55 H55B 109.4 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C50 C57 H57 107.3 . . ?
C58 C57 C50 97.7(12) . . ?
C58 C57 H57 107.3 . . ?
C58 C57 C59 120.4(17) . . ?
C59 C57 C50 116.0(10) . . ?
C59 C57 H57 107.3 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C61 C60 C25 120.2(8) . . ?
C61 C60 C65 118.5(7) . . ?
C65 C60 C25 121.3(7) . . ?
C60 C61 C62 117.7(9) . . ?
C60 C61 C66 120.0(9) . . ?
C62 C61 C66 122.2(8) . . ?
C61 C62 H62 118.8 . . ?
C63 C62 C61 122.3(8) . . ?
C63 C62 H62 118.8 . . ?
C62 C63 C64 120.7(8) . . ?
C62 C63 C71 119.0(9) . . ?
C64 C63 C71 120.2(9) . . ?
C63 C64 H64 119.2 . . ?
C63 C64 C65 121.6(8) . . ?
C65 C64 H64 119.2 . . ?
C60 C65 C69 119.0(7) . . ?
C64 C65 C60 119.1(7) . . ?
C64 C65 C69 121.8(8) . . ?
C61 C66 H66 108.2 . . ?
C67 C66 C61 110.8(11) . . ?
C67 C66 H66 108.2 . . ?
C68 C66 C61 111.1(11) . . ?
C68 C66 H66 108.2 . . ?
C68 C66 C67 110.1(9) . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C030 C69 C65 106.9(9) . . ?
C030 C69 H69 108.8 . . ?
C030 C69 C70 112.2(10) . . ?
C65 C69 H69 108.8 . . ?
C70 C69 C65 111.2(7) . . ?
C70 C69 H69 108.8 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C63 C71 H71 110.1 . . ?
C72 C71 C63 113.6(10) . . ?
C72 C71 H71 110.1 . . ?
C72 C71 C73 103.2(13) . . ?
C73 C71 C63 109.6(10) . . ?
C73 C71 H71 110.1 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C1C C74 H74A 108.3 . . ?
C1C C74 H74B 108.3 . . ?
C1C C74 C75 115.8(10) . . ?
H74A C74 H74B 107.4 . . ?
C75 C74 H74A 108.3 . . ?
C75 C74 H74B 108.3 . . ?
C74 C75 H75A 113.5 . . ?
C74 C75 H75B 113.5 . . ?
C74 C75 C76 90.6(11) . . ?
H75A C75 H75B 110.8 . . ?
C76 C75 H75A 113.5 . . ?
C76 C75 H75B 113.5 . . ?
C29 C78 H78A 110.4 . . ?
C29 C78 H78B 110.4 . . ?
C29 C78 C79 106.5(10) . . ?
H78A C78 H78B 108.6 . . ?
C79 C78 H78A 110.4 . . ?
C79 C78 H78B 110.4 . . ?
C78 C79 H79A 109.7 . . ?
C78 C79 H79B 109.7 . . ?
C78 C79 C80 109.9(12) . . ?
H79A C79 H79B 108.2 . . ?
C80 C79 H79A 109.7 . . ?
C80 C79 H79B 109.7 . . ?
C79 C80 H80A 109.1 . . ?
C79 C80 H80B 109.1 . . ?
C79 C80 C81 112.5(13) . . ?
H80A C80 H80B 107.8 . . ?
C81 C80 H80A 109.1 . . ?
C81 C80 H80B 109.1 . . ?
C80 C81 H81A 110.8 . . ?
C80 C81 H81B 110.8 . . ?
C80 C81 C82 104.7(17) . . ?
H81A C81 H81B 108.9 . . ?
C82 C81 H81A 110.8 . . ?
C82 C81 H81B 110.8 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 C83 110.8(19) . . ?
H82A C82 H82B 108.1 . . ?
C83 C82 H82A 109.5 . . ?
C83 C82 H82B 109.5 . . ?
C84 C83 C82 94(2) . . ?
C14A S1A C17A 93.2(5) . . ?
C18A S2A C21A 92.4(5) . . ?
C20A S3A C23A 89.6(4) . . ?
C27A S4A C24A 91.6(4) . . ?
C28A S5A C31A 93.0(4) . . ?
C9A C1A C2A 112.0(9) . . ?
C9A C1A C13A 128.2(10) . . ?
C13A C1A C2A 119.7(11) . . ?
O1A C2A C1A 128.8(10) . . ?
O1A C2A C3A 130.3(10) . . ?
C3A C2A C1A 100.8(9) . . ?
C4A C3A C2A 124.5(9) . . ?
C4A C3A C8A 123.2(10) . . ?
C8A C3A C2A 111.9(9) . . ?
C3A C4A H4A 121.1 . . ?
C3A C4A C5A 117.8(10) . . ?
C5A C4A H4A 121.1 . . ?
C4A C5A Cl1A 120.7(8) . . ?
C4A C5A C6A 118.5(10) . . ?
C6A C5A Cl1A 120.7(10) . . ?
C5A C6A Cl2A 119.3(8) . . ?
C7A C6A Cl2A 119.9(8) . . ?
C7A C6A C5A 120.8(11) . . ?
C6A C7A H7A 120.5 . . ?
C8A C7A C6A 119.0(11) . . ?
C8A C7A H7A 120.5 . . ?
C3A C8A C9A 105.7(10) . . ?
C7A C8A C3A 119.8(10) . . ?
C7A C8A C9A 133.2(11) . . ?
C1A C9A C8A 108.9(10) . . ?
C1A C9A C10A 132.1(11) . . ?
C10A C9A C8A 118.9(12) . . ?
C9A C10A C11A 124.7(12) . . ?
C9A C10A C12A 117.2(13) . . ?
C12A C10A C11A 118.0(10) . . ?
N1A C11A C10A 172(3) . . ?
N2A C12A C10A 165.9(16) . . ?
C1A C13A H13A 114.5 . . ?
C14A C13A C1A 130.9(10) . . ?
C14A C13A H13A 114.5 . . ?
C13A C14A S1A 133.0(9) . . ?
C13A C14A C15A 121.1(10) . . ?
C15A C14A S1A 105.9(9) . . ?
C14A C15A H15A 116.8 . . ?
C16A C15A C14A 126.4(13) . . ?
C16A C15A H15A 116.8 . . ?
C15A C16A C17A 106.3(12) . . ?
C15A C16A C75A 130.6(14) . . ?
C75A C16A C17A 122.5(12) . . ?
C16A C17A S1A 107.9(9) . . ?
C18A C17A S1A 119.0(8) . . ?
C18A C17A C16A 133.2(10) . . ?
C17A C18A S2A 126.9(8) . . ?
C19A C18A S2A 113.3(7) . . ?
C19A C18A C17A 119.8(9) . . ?
C18A C19A H19A 123.3 . . ?
C18A C19A C20A 113.3(7) . . ?
C20A C19A H19A 123.3 . . ?
C19A C20A S3A 138.4(7) . . ?
C21A C20A S3A 114.3(6) . . ?
C21A C20A C19A 107.2(8) . . ?
C20A C21A S2A 113.7(7) . . ?
C22A C21A S2A 134.6(8) . . ?
C22A C21A C20A 111.7(9) . . ?
C21A C22A C45A 126.8(10) . . ?
C23A C22A C21A 110.6(8) . . ?
C23A C22A C45A 122.4(10) . . ?
C22A C23A S3A 113.7(7) . . ?
C22A C23A C24A 134.4(8) . . ?
C24A C23A S3A 111.8(6) . . ?
C23A C24A S4A 115.7(6) . . ?
C25A C24A S4A 109.3(7) . . ?
C25A C24A C23A 135.0(8) . . ?
C24A C25A C26A 119.6(8) . . ?
C24A C25A C60A 122.9(9) . . ?
C26A C25A C60A 117.5(8) . . ?
C25A C26A H26A 126.2 . . ?
C27A C26A C25A 107.5(9) . . ?
C27A C26A H26A 126.2 . . ?
C26A C27A S4A 111.9(7) . . ?
C26A C27A C28A 121.2(9) . . ?
C28A C27A S4A 126.8(6) . . ?
C27A C28A S5A 120.4(6) . . ?
C29A C28A S5A 112.8(7) . . ?
C29A C28A C27A 126.7(9) . . ?
C28A C29A C30A 109.8(8) . . ?
C28A C29A C81A 129.4(9) . . ?
C30A C29A C81A 120.8(7) . . ?
C29A C30A H30A 122.8 . . ?
C31A C30A C29A 114.3(8) . . ?
C31A C30A H30A 122.8 . . ?
C30A C31A S5A 110.1(8) . . ?
C30A C31A C32A 119.1(8) . . ?
C32A C31A S5A 130.7(6) . . ?
C31A C32A H32A 114.1 . . ?
C33A C32A C31A 131.7(8) . . ?
C33A C32A H32A 114.1 . . ?
C32A C33A C34A 125.8(9) . . ?
C32A C33A C41A 131.6(10) . . ?
C34A C33A C41A 102.5(8) . . ?
C33A C34A C35A 107.5(9) . . ?
C42A C34A C33A 125.6(10) . . ?
C42A C34A C35A 126.9(10) . . ?
C36A C35A C34A 132.0(12) . . ?
C40A C35A C34A 108.2(11) . . ?
C40A C35A C36A 119.7(11) . . ?
C35A C36A H36A 121.2 . . ?
C37A C36A C35A 117.6(15) . . ?
C37A C36A H36A 121.2 . . ?
C36A C37A Cl3A 119.2(12) . . ?
C36A C37A C38A 128.1(13) . . ?
C38A C37A Cl3A 112.7(8) . . ?
C37A C38A Cl4A 128.8(10) . . ?
C37A C38A C39A 113.6(10) . . ?
C39A C38A Cl4A 117.5(11) . . ?
C38A C39A H39A 122.7 . . ?
C40A C39A C38A 114.7(11) . . ?
C40A C39A H39A 122.7 . . ?
C35A C40A C39A 126.3(12) . . ?
C35A C40A C41A 110.6(9) . . ?
C39A C40A C41A 123.0(11) . . ?
O2A C41A C33A 119.0(10) . . ?
O2A C41A C40A 129.9(9) . . ?
C40A C41A C33A 111.1(9) . . ?
C34A C42A C44A 118.2(11) . . ?
C43A C42A C34A 126.9(11) . . ?
C43A C42A C44A 114.6(10) . . ?
N3A C43A C42A 173.0(10) . . ?
N4A C44A C42A 179.2(16) . . ?
C46A C45A C22A 119.0(9) . . ?
C46A C45A C50A 123.8(9) . . ?
C50A C45A C22A 115.6(10) . . ?
C45A C46A C47A 116.4(10) . . ?
C45A C46A C51A 125.9(10) . . ?
C51A C46A C47A 117.7(11) . . ?
C46A C47A H47A 119.0 . . ?
C48A C47A C46A 121.9(11) . . ?
C48A C47A H47A 119.0 . . ?
C47A C48A C54A 120.6(12) . . ?
C49A C48A C47A 119.4(10) . . ?
C49A C48A C54A 119.9(13) . . ?
C48A C49A H49A 117.5 . . ?
C48A C49A C50A 124.9(12) . . ?
C50A C49A H49A 117.5 . . ?
C45A C50A C57A 125.6(9) . . ?
C49A C50A C45A 112.6(12) . . ?
C49A C50A C57A 121.7(12) . . ?
C46A C51A H51A 108.2 . . ?
C46A C51A C52A 111.8(14) . . ?
C46A C51A C53A 109.1(15) . . ?
C52A C51A H51A 108.2 . . ?
C53A C51A H51A 108.2 . . ?
C53A C51A C52A 111.0(15) . . ?
C51A C52A H52D 109.5 . . ?
C51A C52A H52E 109.5 . . ?
C51A C52A H52F 109.5 . . ?
H52D C52A H52E 109.5 . . ?
H52D C52A H52F 109.5 . . ?
H52E C52A H52F 109.5 . . ?
C51A C53A H53D 109.5 . . ?
C51A C53A H53E 109.5 . . ?
C51A C53A H53F 109.5 . . ?
H53D C53A H53E 109.5 . . ?
H53D C53A H53F 109.5 . . ?
H53E C53A H53F 109.5 . . ?
C48A C54A H54A 106.2 . . ?
C48A C54A C55A 110.0(10) . . ?
C55A C54A H54A 106.2 . . ?
C56A C54A C48A 110.1(9) . . ?
C56A C54A H54A 106.2 . . ?
C56A C54A C55A 117.4(13) . . ?
C54A C55A H55D 109.5 . . ?
C54A C55A H55E 109.5 . . ?
C54A C55A H55F 109.5 . . ?
H55D C55A H55E 109.5 . . ?
H55D C55A H55F 109.5 . . ?
H55E C55A H55F 109.5 . . ?
C54A C56A H56D 109.5 . . ?
C54A C56A H56E 109.5 . . ?
C54A C56A H56F 109.5 . . ?
H56D C56A H56E 109.5 . . ?
H56D C56A H56F 109.5 . . ?
H56E C56A H56F 109.5 . . ?
C50A C57A H57A 106.2 . . ?
C50A C57A C59A 104.8(14) . . ?
C58A C57A C50A 117.5(10) . . ?
C58A C57A H57A 106.2 . . ?
C58A C57A C59A 115.0(12) . . ?
C59A C57A H57A 106.2 . . ?
C57A C58A H58D 109.5 . . ?
C57A C58A H58E 109.5 . . ?
C57A C58A H58F 109.5 . . ?
H58D C58A H58E 109.5 . . ?
H58D C58A H58F 109.5 . . ?
H58E C58A H58F 109.5 . . ?
C57A C59A H59D 109.5 . . ?
C57A C59A H59E 109.5 . . ?
C57A C59A H59F 109.5 . . ?
H59D C59A H59E 109.5 . . ?
H59D C59A H59F 109.5 . . ?
H59E C59A H59F 109.5 . . ?
C61A C60A C25A 115.3(7) . . ?
C65A C60A C25A 121.8(7) . . ?
C65A C60A C61A 122.5(8) . . ?
C60A C61A C66A 124.5(7) . . ?
C62A C61A C60A 119.0(9) . . ?
C62A C61A C66A 116.5(9) . . ?
C61A C62A H62A 118.5 . . ?
C61A C62A C63A 123.0(11) . . ?
C63A C62A H62A 118.5 . . ?
C62A C63A C64A 113.5(9) . . ?
C62A C63A C69A 120.0(13) . . ?
C64A C63A C69A 126.5(12) . . ?
C63A C64A H64A 118.6 . . ?
C65A C64A C63A 122.9(9) . . ?
C65A C64A H64A 118.6 . . ?
C60A C65A C64A 118.8(10) . . ?
C60A C65A C72A 124.4(9) . . ?
C64A C65A C72A 116.6(9) . . ?
C61A C66A H66A 106.5 . . ?
C61A C66A C67A 113.0(9) . . ?
C61A C66A C68A 113.9(8) . . ?
C67A C66A H66A 106.5 . . ?
C67A C66A C68A 109.9(9) . . ?
C68A C66A H66A 106.5 . . ?
C66A C67A H67D 109.5 . . ?
C66A C67A H67E 109.5 . . ?
C66A C67A H67F 109.5 . . ?
H67D C67A H67E 109.5 . . ?
H67D C67A H67F 109.5 . . ?
H67E C67A H67F 109.5 . . ?
C66A C68A H68D 109.5 . . ?
C66A C68A H68E 109.5 . . ?
C66A C68A H68F 109.5 . . ?
H68D C68A H68E 109.5 . . ?
H68D C68A H68F 109.5 . . ?
H68E C68A H68F 109.5 . . ?
C63A C69A H69A 103.0 . . ?
C63A C69A C70A 108.2(12) . . ?
C70A C69A H69A 103.0 . . ?
C71A C69A C63A 109.9(15) . . ?
C71A C69A H69A 103.0 . . ?
C71A C69A C70A 127(2) . . ?
C69A C70A H70D 109.5 . . ?
C69A C70A H70E 109.5 . . ?
C69A C70A H70F 109.5 . . ?
H70D C70A H70E 109.5 . . ?
H70D C70A H70F 109.5 . . ?
H70E C70A H70F 109.5 . . ?
C69A C71A H71A 109.5 . . ?
C69A C71A H71B 109.5 . . ?
C69A C71A H71C 109.5 . . ?
H71A C71A H71B 109.5 . . ?
H71A C71A H71C 109.5 . . ?
H71B C71A H71C 109.5 . . ?
C65A C72A H72D 106.3 . . ?
C65A C72A C73A 113.7(10) . . ?
C65A C72A C74A 114.0(11) . . ?
C73A C72A H72D 106.3 . . ?
C73A C72A C74A 109.8(10) . . ?
C74A C72A H72D 106.3 . . ?
C72A C73A H73D 109.5 . . ?
C72A C73A H73E 109.5 . . ?
C72A C73A H73F 109.5 . . ?
H73D C73A H73E 109.5 . . ?
H73D C73A H73F 109.5 . . ?
H73E C73A H73F 109.5 . . ?
C72A C74A H74C 109.5 . . ?
C72A C74A H74D 109.5 . . ?
C72A C74A H74E 109.5 . . ?
H74C C74A H74D 109.5 . . ?
H74C C74A H74E 109.5 . . ?
H74D C74A H74E 109.5 . . ?
C16A C75A H75C 110.4 . . ?
C16A C75A H75D 110.4 . . ?
H75C C75A H75D 108.6 . . ?
C76A C75A C16A 106.7(17) . . ?
C76A C75A H75C 110.4 . . ?
C76A C75A H75D 110.4 . . ?
C75A C76A H76A 111.9 . . ?
C75A C76A H76B 111.9 . . ?
C75A C76A C77A 99.6(14) . . ?
H76A C76A H76B 109.6 . . ?
C77A C76A H76A 111.9 . . ?
C77A C76A H76B 111.9 . . ?
C76A C77A H77B 101.1 . . ?
C76A C77A H77A 101.1 . . ?
H77B C77A H77A 104.5 . . ?
C78A C77A C76A 143.5(15) . . ?
C78A C77A H77B 101.1 . . ?
C78A C77A H77A 101.1 . . ?
C77A C78A H78C 110.3 . . ?
C77A C78A H78D 110.3 . . ?
C77A C78A C80A 107.2(17) . . ?
H78C C78A H78D 108.5 . . ?
C80A C78A H78C 110.3 . . ?
C80A C78A H78D 110.3 . . ?
C79A C80A C78A 107(3) . . ?
C29A C81A H81C 108.0 . . ?
C29A C81A H81D 108.0 . . ?
H81C C81A H81D 107.2 . . ?
C82A C81A C29A 117.3(8) . . ?
C82A C81A H81C 108.0 . . ?
C82A C81A H81D 108.0 . . ?
C81A C82A H82C 111.0 . . ?
C81A C82A H82D 111.0 . . ?
C81A C82A C83A 103.6(9) . . ?
H82C C82A H82D 109.0 . . ?
C83A C82A H82C 111.0 . . ?
C83A C82A H82D 111.0 . . ?
C82A C83A H83A 111.9 . . ?
C82A C83A H83B 111.9 . . ?
H83A C83A H83B 109.6 . . ?
C84A C83A C82A 99.4(10) . . ?
C84A C83A H83A 111.9 . . ?
C84A C83A H83B 111.9 . . ?

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
Cl1 C5 C6 Cl2 4.5(10) . . . . ?
Cl1 C5 C6 C7 -178.1(7) . . . . ?
Cl2 C6 C7 C8 176.6(6) . . . . ?
Cl3 C39 C40 Cl4 2(2) . . . . ?
Cl3 C39 C40 C41 178.8(17) . . . . ?
Cl4 C40 C41 C36 179.2(10) . . . . ?
S1 C17 C18 S2 171.5(5) . . . . ?
S1 C17 C18 C19 -4.5(12) . . . . ?
S2 C18 C19 C20 1.6(9) . . . . ?
S2 C21 C22 C23 -177.1(7) . . . . ?
S2 C21 C22 C45 -0.3(14) . . . . ?
S3 C20 C21 S2 179.2(4) . . . . ?
S3 C20 C21 C22 4.6(9) . . . . ?
S3 C23 C24 S4 -157.7(5) . . . . ?
S3 C23 C24 C25 18.6(11) . . . . ?
S4 C24 C25 C26 2.3(8) . . . . ?
S4 C24 C25 C60 174.0(7) . . . . ?
S4 C27 C28 S5 -177.9(5) . . . . ?
S4 C27 C28 C29 5.4(16) . . . . ?
S5 C28 C29 C30 0.2(13) . . . . ?
S5 C28 C29 C78 -175.1(10) . . . . ?
S5 C31 C32 C33 -4(2) . . . . ?
O1 C2 C3 C4 4.1(12) . . . . ?
O1 C2 C3 C8 179.8(7) . . . . ?
C1 C2 C3 C4 -175.7(7) . . . . ?
C1 C2 C3 C8 0.0(8) . . . . ?
C1 C9 C10 C11 170.0(9) . . . . ?
C1 C9 C10 C12 -10.5(15) . . . . ?
C1 C13 C14 S1 1.0(14) . . . . ?
C1 C13 C14 C1B 176.4(9) . . . . ?
C1B C1C C17 S1 -3.1(13) . . . . ?
C1B C1C C17 C18 -178.4(9) . . . . ?
C1B C1C C74 C75 1.1(18) . . . . ?
C1C C1B C14 S1 -1.8(10) . . . . ?
C1C C1B C14 C13 -177.7(8) . . . . ?
C1C C17 C18 S2 -13.0(15) . . . . ?
C1C C17 C18 C19 171.0(11) . . . . ?
C1C C74 C75 C76 165.7(13) . . . . ?
C2 C1 C9 C8 2.6(7) . . . . ?
C2 C1 C9 C10 -173.6(8) . . . . ?
C2 C1 C13 C14 6.2(17) . . . . ?
C2 C3 C4 C5 174.1(7) . . . . ?
C2 C3 C8 C7 -177.6(6) . . . . ?
C2 C3 C8 C9 2.0(8) . . . . ?
C3 C4 C5 Cl1 179.0(5) . . . . ?
C3 C4 C5 C6 2.4(11) . . . . ?
C3 C8 C9 C1 -3.0(8) . . . . ?
C3 C8 C9 C10 172.9(8) . . . . ?
C4 C3 C8 C7 -1.5(11) . . . . ?
C4 C3 C8 C9 178.0(7) . . . . ?
C4 C5 C6 Cl2 -179.0(6) . . . . ?
C4 C5 C6 C7 -1.6(13) . . . . ?
C5 C6 C7 C8 -0.9(14) . . . . ?
C6 C7 C8 C3 2.4(11) . . . . ?
C6 C7 C8 C9 -177.1(8) . . . . ?
C7 C8 C9 C1 176.5(7) . . . . ?
C7 C8 C9 C10 -7.6(14) . . . . ?
C8 C3 C4 C5 -0.9(11) . . . . ?
C8 C9 C10 C11 -5.4(16) . . . . ?
C8 C9 C10 C12 174.1(9) . . . . ?
C9 C1 C2 O1 178.6(6) . . . . ?
C9 C1 C2 C3 -1.6(8) . . . . ?
C9 C1 C13 C14 -178.0(8) . . . . ?
C13 C1 C2 O1 -4.9(14) . . . . ?
C13 C1 C2 C3 174.9(9) . . . . ?
C13 C1 C9 C8 -174.4(8) . . . . ?
C13 C1 C9 C10 9.3(13) . . . . ?
C14 S1 C17 C1C 1.8(9) . . . . ?
C14 S1 C17 C18 177.9(7) . . . . ?
C14 C1B C1C C17 3.2(13) . . . . ?
C14 C1B C1C C74 -171.4(11) . . . . ?
C17 S1 C14 C1B 0.2(7) . . . . ?
C17 S1 C14 C13 176.3(7) . . . . ?
C17 C1C C74 C75 -172.5(12) . . . . ?
C17 C18 C19 C20 177.9(8) . . . . ?
C18 S2 C21 C20 1.3(6) . . . . ?
C18 S2 C21 C22 174.1(10) . . . . ?
C18 C19 C20 S3 179.5(6) . . . . ?
C18 C19 C20 C21 -0.6(11) . . . . ?
C19 C20 C21 S2 -0.7(9) . . . . ?
C19 C20 C21 C22 -175.3(7) . . . . ?
C20 S3 C23 C22 0.5(6) . . . . ?
C20 S3 C23 C24 178.2(7) . . . . ?
C20 C21 C22 C23 -4.5(11) . . . . ?
C20 C21 C22 C45 172.4(8) . . . . ?
C21 S2 C18 C17 -178.2(8) . . . . ?
C21 S2 C18 C19 -1.7(7) . . . . ?
C21 C22 C23 S3 2.0(9) . . . . ?
C21 C22 C23 C24 -175.7(8) . . . . ?
C21 C22 C45 C46 -98.8(11) . . . . ?
C21 C22 C45 C50 88.4(12) . . . . ?
C22 C23 C24 S4 19.7(12) . . . . ?
C22 C23 C24 C25 -164.0(8) . . . . ?
C22 C45 C46 C47 -174.3(8) . . . . ?
C22 C45 C46 C51 3.3(13) . . . . ?
C22 C45 C50 C49 176.0(11) . . . . ?
C22 C45 C50 C57 1.9(16) . . . . ?
C23 S3 C20 C19 176.9(8) . . . . ?
C23 S3 C20 C21 -3.0(6) . . . . ?
C23 C22 C45 C46 77.4(13) . . . . ?
C23 C22 C45 C50 -95.3(13) . . . . ?
C23 C24 C25 C26 -174.5(7) . . . . ?
C23 C24 C25 C60 -2.7(13) . . . . ?
C24 S4 C27 C26 0.3(7) . . . . ?
C24 S4 C27 C28 -174.7(8) . . . . ?
C24 C25 C26 C27 -2.2(11) . . . . ?
C24 C25 C60 C61 87.6(12) . . . . ?
C24 C25 C60 C65 -92.2(11) . . . . ?
C25 C26 C27 S4 1.2(11) . . . . ?
C25 C26 C27 C28 175.8(9) . . . . ?
C25 C60 C61 C62 177.9(10) . . . . ?
C25 C60 C61 C66 -6.8(16) . . . . ?
C25 C60 C65 C64 -179.4(9) . . . . ?
C25 C60 C65 C69 3.5(14) . . . . ?
C26 C25 C60 C61 -102.1(11) . . . . ?
C26 C25 C60 C65 78.0(13) . . . . ?
C26 C27 C28 S5 8.2(14) . . . . ?
C26 C27 C28 C29 -168.5(11) . . . . ?
C27 S4 C24 C23 175.2(7) . . . . ?
C27 S4 C24 C25 -1.5(6) . . . . ?
C27 C28 C29 C30 177.0(11) . . . . ?
C27 C28 C29 C78 1.7(19) . . . . ?
C28 S5 C31 C30 2.5(8) . . . . ?
C28 S5 C31 C32 -173.7(13) . . . . ?
C28 C29 C30 C31 1.9(16) . . . . ?
C28 C29 C78 C79 167.2(13) . . . . ?
C29 C30 C31 S5 -3.2(14) . . . . ?
C29 C30 C31 C32 173.7(12) . . . . ?
C29 C78 C79 C80 -173.4(13) . . . . ?
C30 C29 C78 C79 -7(2) . . . . ?
C30 C31 C32 C33 -179.8(13) . . . . ?
C31 S5 C28 C27 -179.1(8) . . . . ?
C31 S5 C28 C29 -1.7(9) . . . . ?
C31 C32 C33 C34 172.3(14) . . . . ?
C31 C32 C33 C37 -5(2) . . . . ?
C32 C33 C34 C35 172.4(14) . . . . ?
C32 C33 C34 C42 -11(3) . . . . ?
C32 C33 C37 O2 0(3) . . . . ?
C32 C33 C37 C36 -174.1(13) . . . . ?
C33 C34 C35 C36 6.8(18) . . . . ?
C33 C34 C35 C38 -178.1(15) . . . . ?
C33 C34 C42 C43 8(3) . . . . ?
C33 C34 C42 C44 -178.4(18) . . . . ?
C34 C33 C37 O2 -178(2) . . . . ?
C34 C33 C37 C36 8.3(16) . . . . ?
C34 C35 C36 C37 -1.4(17) . . . . ?
C34 C35 C36 C41 -179.6(16) . . . . ?
C34 C35 C38 C39 179.6(17) . . . . ?
C35 C34 C42 C43 -174.7(14) . . . . ?
C35 C34 C42 C44 -2(3) . . . . ?
C35 C36 C37 O2 -179.1(16) . . . . ?
C35 C36 C37 C33 -4.2(15) . . . . ?
C35 C36 C41 C40 -2(2) . . . . ?
C35 C38 C39 Cl3 -177.3(11) . . . . ?
C35 C38 C39 C40 5(2) . . . . ?
C36 C35 C38 C39 -5.4(19) . . . . ?
C37 C33 C34 C35 -10.2(19) . . . . ?
C37 C33 C34 C42 167.0(17) . . . . ?
C37 C36 C41 C40 179.5(13) . . . . ?
C38 C35 C36 C37 -177.6(11) . . . . ?
C38 C35 C36 C41 4(2) . . . . ?
C38 C39 C40 Cl4 179.2(9) . . . . ?
C38 C39 C40 C41 -4(3) . . . . ?
C39 C40 C41 C36 3(3) . . . . ?
C41 C36 C37 O2 -1(2) . . . . ?
C41 C36 C37 C33 174.3(13) . . . . ?
C42 C34 C35 C36 -170.8(14) . . . . ?
C42 C34 C35 C38 4(3) . . . . ?
C45 C22 C23 S3 -174.5(8) . . . . ?
C45 C22 C23 C24 7.8(15) . . . . ?
C45 C46 C47 C48 -2.7(13) . . . . ?
C45 C46 C51 C52 123.9(9) . . . . ?
C45 C46 C51 C53 -115.4(9) . . . . ?
C45 C50 C57 C58 -99.1(13) . . . . ?
C45 C50 C57 C59 131.6(12) . . . . ?
C46 C45 C50 C49 2.9(17) . . . . ?
C46 C45 C50 C57 -171.2(9) . . . . ?
C46 C47 C48 C49 4.8(14) . . . . ?
C46 C47 C48 C54 -173.0(8) . . . . ?
C47 C46 C51 C52 -58.5(11) . . . . ?
C47 C46 C51 C53 62.2(10) . . . . ?
C47 C48 C49 C50 -2.8(16) . . . . ?
C47 C48 C54 C55 68(2) . . . . ?
C47 C48 C54 C56 -100.6(13) . . . . ?
C48 C49 C50 C45 -1.0(18) . . . . ?
C48 C49 C50 C57 173.2(10) . . . . ?
C49 C48 C54 C55 -110(2) . . . . ?
C49 C48 C54 C56 81.5(14) . . . . ?
C49 C50 C57 C58 86.4(13) . . . . ?
C49 C50 C57 C59 -42.9(16) . . . . ?
C50 C45 C46 C47 -1.0(13) . . . . ?
C50 C45 C46 C51 176.6(9) . . . . ?
C51 C46 C47 C48 179.6(8) . . . . ?
C54 C48 C49 C50 175.1(10) . . . . ?
C60 C25 C26 C27 -174.3(8) . . . . ?
C60 C61 C62 C63 1.8(18) . . . . ?
C60 C61 C66 C67 -113.9(12) . . . . ?
C60 C61 C66 C68 123.3(12) . . . . ?
C60 C65 C69 C030 -105.5(12) . . . . ?
C60 C65 C69 C70 131.8(10) . . . . ?
C61 C60 C65 C64 0.8(15) . . . . ?
C61 C60 C65 C69 -176.4(10) . . . . ?
C61 C62 C63 C64 0.4(19) . . . . ?
C61 C62 C63 C71 177.8(11) . . . . ?
C62 C61 C66 C67 61.2(15) . . . . ?
C62 C61 C66 C68 -61.6(15) . . . . ?
C62 C63 C64 C65 -2.1(17) . . . . ?
C62 C63 C71 C72 -128.5(14) . . . . ?
C62 C63 C71 C73 116.6(15) . . . . ?
C63 C64 C65 C60 1.5(16) . . . . ?
C63 C64 C65 C69 178.5(10) . . . . ?
C64 C63 C71 C72 48.9(17) . . . . ?
C64 C63 C71 C73 -66.0(16) . . . . ?
C64 C65 C69 C030 77.5(14) . . . . ?
C64 C65 C69 C70 -45.3(13) . . . . ?
C65 C60 C61 C62 -2.3(16) . . . . ?
C65 C60 C61 C66 173.0(10) . . . . ?
C66 C61 C62 C63 -173.4(11) . . . . ?
C71 C63 C64 C65 -179.4(10) . . . . ?
C74 C1C C17 S1 171.1(10) . . . . ?
C74 C1C C17 C18 -4.2(19) . . . . ?
C78 C29 C30 C31 176.7(12) . . . . ?
C78 C79 C80 C81 178.5(17) . . . . ?
C79 C80 C81 C82 177.1(17) . . . . ?
C80 C81 C82 C83 -170.6(18) . . . . ?
C81 C82 C83 C84 -2(3) . . . . ?
Cl1A C5A C6A Cl2A -2.0(17) . . . . ?
Cl1A C5A C6A C7A 177.3(12) . . . . ?
Cl2A C6A C7A C8A -179.9(12) . . . . ?
Cl3A C37A C38A Cl4A -3.4(13) . . . . ?
Cl3A C37A C38A C39A 178.9(6) . . . . ?
Cl4A C38A C39A C40A -176.7(7) . . . . ?
S1A C14A C15A C16A -7(2) . . . . ?
S1A C17A C18A S2A -169.7(8) . . . . ?
S1A C17A C18A C19A 7.2(18) . . . . ?
S2A C18A C19A C20A -0.3(14) . . . . ?
S2A C21A C22A C23A -179.7(9) . . . . ?
S2A C21A C22A C45A 4.9(19) . . . . ?
S3A C20A C21A S2A 179.4(6) . . . . ?
S3A C20A C21A C22A 0.5(13) . . . . ?
S3A C23A C24A S4A 159.8(5) . . . . ?
S3A C23A C24A C25A -19.6(14) . . . . ?
S4A C24A C25A C26A -0.9(10) . . . . ?
S4A C24A C25A C60A -178.3(6) . . . . ?
S4A C27A C28A S5A 174.1(4) . . . . ?
S4A C27A C28A C29A -9.6(11) . . . . ?
S5A C28A C29A C30A -1.8(8) . . . . ?
S5A C28A C29A C81A 179.4(7) . . . . ?
S5A C31A C32A C33A 3.5(14) . . . . ?
O1A C2A C3A C4A 2(2) . . . . ?
O1A C2A C3A C8A 175.1(14) . . . . ?
C1A C2A C3A C4A 178.9(12) . . . . ?
C1A C2A C3A C8A -8.0(14) . . . . ?
C1A C9A C10A C11A -166.3(17) . . . . ?
C1A C9A C10A C12A 11(3) . . . . ?
C1A C13A C14A S1A 4(2) . . . . ?
C1A C13A C14A C15A -179.6(15) . . . . ?
C2A C1A C9A C8A -3.4(15) . . . . ?
C2A C1A C9A C10A 172.8(15) . . . . ?
C2A C1A C13A C14A -6(2) . . . . ?
C2A C3A C4A C5A -179.3(12) . . . . ?
C2A C3A C8A C7A 175.0(13) . . . . ?
C2A C3A C8A C9A 6.5(15) . . . . ?
C3A C4A C5A Cl1A 178.2(10) . . . . ?
C3A C4A C5A C6A -0.6(18) . . . . ?
C3A C8A C9A C1A -1.8(16) . . . . ?
C3A C8A C9A C10A -178.6(13) . . . . ?
C4A C3A C8A C7A -12(2) . . . . ?
C4A C3A C8A C9A 179.7(12) . . . . ?
C4A C5A C6A Cl2A 176.7(10) . . . . ?
C4A C5A C6A C7A -4(2) . . . . ?
C5A C6A C7A C8A 1(2) . . . . ?
C6A C7A C8A C3A 7(2) . . . . ?
C6A C7A C8A C9A 171.5(15) . . . . ?
C7A C8A C9A C1A -168.1(17) . . . . ?
C7A C8A C9A C10A 15(3) . . . . ?
C8A C3A C4A C5A 8.3(19) . . . . ?
C8A C9A C10A C11A 10(2) . . . . ?
C8A C9A C10A C12A -172.6(13) . . . . ?
C9A C1A C2A O1A -176.1(14) . . . . ?
C9A C1A C2A C3A 6.9(14) . . . . ?
C9A C1A C13A C14A 172.5(15) . . . . ?
C9A C10A C12A N2A -157(6) . . . . ?
C11A C10A C12A N2A 21(7) . . . . ?
C13A C1A C2A O1A 3(2) . . . . ?
C13A C1A C2A C3A -173.9(11) . . . . ?
C13A C1A C9A C8A 177.5(12) . . . . ?
C13A C1A C9A C10A -6(3) . . . . ?
C13A C14A C15A C16A 176(2) . . . . ?
C14A S1A C17A C16A 0.7(11) . . . . ?
C14A S1A C17A C18A -179.6(11) . . . . ?
C14A C15A C16A C17A 7(3) . . . . ?
C14A C15A C16A C75A -164(2) . . . . ?
C15A C16A C17A S1A -4.0(19) . . . . ?
C15A C16A C17A C18A 176.3(17) . . . . ?
C15A C16A C75A C76A -92(3) . . . . ?
C16A C17A C18A S2A 10(2) . . . . ?
C16A C17A C18A C19A -173.2(15) . . . . ?
C16A C75A C76A C77A 154.5(12) . . . . ?
C17A S1A C14A C13A 179.5(15) . . . . ?
C17A S1A C14A C15A 2.4(12) . . . . ?
C17A C16A C75A C76A 97.2(19) . . . . ?
C17A C18A C19A C20A -177.6(11) . . . . ?
C18A S2A C21A C20A 2.1(10) . . . . ?
C18A S2A C21A C22A -179.3(12) . . . . ?
C18A C19A C20A S3A 179.1(11) . . . . ?
C18A C19A C20A C21A 1.8(14) . . . . ?
C19A C20A C21A S2A -2.5(12) . . . . ?
C19A C20A C21A C22A 178.6(10) . . . . ?
C20A S3A C23A C22A -0.9(9) . . . . ?
C20A S3A C23A C24A -177.9(7) . . . . ?
C20A C21A C22A C23A -1.1(14) . . . . ?
C20A C21A C22A C45A -176.5(10) . . . . ?
C21A S2A C18A C17A 176.0(12) . . . . ?
C21A S2A C18A C19A -1.0(11) . . . . ?
C21A C22A C23A S3A 1.3(12) . . . . ?
C21A C22A C23A C24A 177.4(10) . . . . ?
C21A C22A C45A C46A -71.0(19) . . . . ?
C21A C22A C45A C50A 95.1(13) . . . . ?
C22A C23A C24A S4A -16.3(15) . . . . ?
C22A C23A C24A C25A 164.3(11) . . . . ?
C22A C45A C46A C47A 175.7(13) . . . . ?
C22A C45A C46A C51A -7(3) . . . . ?
C22A C45A C50A C49A -172.2(10) . . . . ?
C22A C45A C50A C57A 5.7(17) . . . . ?
C23A S3A C20A C19A -177.0(14) . . . . ?
C23A S3A C20A C21A 0.2(9) . . . . ?
C23A C22A C45A C46A 114.1(15) . . . . ?
C23A C22A C45A C50A -79.7(15) . . . . ?
C23A C24A C25A C26A 178.5(9) . . . . ?
C23A C24A C25A C60A 1.2(16) . . . . ?
C24A S4A C27A C26A -3.7(6) . . . . ?
C24A S4A C27A C28A 176.8(7) . . . . ?
C24A C25A C26A C27A -1.8(11) . . . . ?
C24A C25A C60A C61A 97.7(11) . . . . ?
C24A C25A C60A C65A -89.0(11) . . . . ?
C25A C26A C27A S4A 3.6(8) . . . . ?
C25A C26A C27A C28A -176.8(6) . . . . ?
C25A C60A C61A C62A 175.9(8) . . . . ?
C25A C60A C61A C66A -6.4(13) . . . . ?
C25A C60A C65A C64A -178.8(9) . . . . ?
C25A C60A C65A C72A 6.6(15) . . . . ?
C26A C25A C60A C61A -79.7(9) . . . . ?
C26A C25A C60A C65A 93.6(11) . . . . ?
C26A C27A C28A S5A -5.4(10) . . . . ?
C26A C27A C28A C29A 170.9(7) . . . . ?
C27A S4A C24A C23A -177.0(7) . . . . ?
C27A S4A C24A C25A 2.6(7) . . . . ?
C27A C28A C29A C30A -178.4(7) . . . . ?
C27A C28A C29A C81A 2.8(13) . . . . ?
C28A S5A C31A C30A -2.2(6) . . . . ?
C28A S5A C31A C32A 175.0(8) . . . . ?
C28A C29A C30A C31A 0.0(10) . . . . ?
C28A C29A C81A C82A -161.7(9) . . . . ?
C29A C30A C31A S5A 1.6(9) . . . . ?
C29A C30A C31A C32A -176.0(7) . . . . ?
C29A C81A C82A C83A 167.6(11) . . . . ?
C30A C29A C81A C82A 19.6(12) . . . . ?
C30A C31A C32A C33A -179.5(8) . . . . ?
C31A S5A C28A C27A 179.1(6) . . . . ?
C31A S5A C28A C29A 2.3(6) . . . . ?
C31A C32A C33A C34A -175.2(8) . . . . ?
C31A C32A C33A C41A 9.0(14) . . . . ?
C32A C33A C34A C35A -174.0(7) . . . . ?
C32A C33A C34A C42A 7.6(13) . . . . ?
C32A C33A C41A O2A -6.7(13) . . . . ?
C32A C33A C41A C40A 174.6(8) . . . . ?
C33A C34A C35A C36A 173.5(8) . . . . ?
C33A C34A C35A C40A -2.9(9) . . . . ?
C33A C34A C42A C43A 0.0(16) . . . . ?
C33A C34A C42A C44A 172.5(8) . . . . ?
C34A C33A C41A O2A 176.7(7) . . . . ?
C34A C33A C41A C40A -2.0(8) . . . . ?
C34A C35A C36A C37A -177.5(9) . . . . ?
C34A C35A C40A C39A 178.6(8) . . . . ?
C34A C35A C40A C41A 1.7(9) . . . . ?
C35A C34A C42A C43A -178.1(10) . . . . ?
C35A C34A C42A C44A -5.5(13) . . . . ?
C35A C36A C37A Cl3A -178.9(6) . . . . ?
C35A C36A C37A C38A 1.4(16) . . . . ?
C35A C40A C41A O2A -178.3(8) . . . . ?
C35A C40A C41A C33A 0.2(10) . . . . ?
C36A C35A C40A C39A 1.7(13) . . . . ?
C36A C35A C40A C41A -175.2(7) . . . . ?
C36A C37A C38A Cl4A 176.3(9) . . . . ?
C36A C37A C38A C39A -1.4(15) . . . . ?
C37A C38A C39A C40A 1.3(12) . . . . ?
C38A C39A C40A C35A -1.6(13) . . . . ?
C38A C39A C40A C41A 174.9(8) . . . . ?
C39A C40A C41A O2A 4.7(14) . . . . ?
C39A C40A C41A C33A -176.9(7) . . . . ?
C40A C35A C36A C37A -1.4(13) . . . . ?
C41A C33A C34A C35A 2.8(8) . . . . ?
C41A C33A C34A C42A -175.6(8) . . . . ?
C42A C34A C35A C36A -8.2(14) . . . . ?
C42A C34A C35A C40A 175.4(8) . . . . ?
C45A C22A C23A S3A 177.0(8) . . . . ?
C45A C22A C23A C24A -7.0(18) . . . . ?
C45A C46A C47A C48A -6(2) . . . . ?
C45A C46A C51A C52A 126.9(18) . . . . ?
C45A C46A C51A C53A -110(2) . . . . ?
C45A C50A C57A C58A 116.4(13) . . . . ?
C45A C50A C57A C59A -114.5(13) . . . . ?
C46A C45A C50A C49A -6.8(19) . . . . ?
C46A C45A C50A C57A 171.2(14) . . . . ?
C46A C47A C48A C49A -3(2) . . . . ?
C46A C47A C48A C54A 174.4(13) . . . . ?
C47A C46A C51A C52A -56(2) . . . . ?
C47A C46A C51A C53A 68(2) . . . . ?
C47A C48A C49A C50A 7.6(18) . . . . ?
C47A C48A C54A C55A 37.1(17) . . . . ?
C47A C48A C54A C56A -93.9(15) . . . . ?
C48A C49A C50A C45A -2.8(17) . . . . ?
C48A C49A C50A C57A 179.1(11) . . . . ?
C49A C48A C54A C55A -145.5(13) . . . . ?
C49A C48A C54A C56A 83.5(16) . . . . ?
C49A C50A C57A C58A -65.9(16) . . . . ?
C49A C50A C57A C59A 63.2(13) . . . . ?
C50A C45A C46A C47A 11(2) . . . . ?
C50A C45A C46A C51A -171.7(16) . . . . ?
C51A C46A C47A C48A 176.5(15) . . . . ?
C54A C48A C49A C50A -169.9(10) . . . . ?
C60A C25A C26A C27A 175.8(6) . . . . ?
C60A C61A C62A C63A 1.3(15) . . . . ?
C60A C61A C66A C67A -129.5(10) . . . . ?
C60A C61A C66A C68A 104.1(10) . . . . ?
C60A C65A C72A C73A 111.5(11) . . . . ?
C60A C65A C72A C74A -121.7(11) . . . . ?
C61A C60A C65A C64A -6.0(14) . . . . ?
C61A C60A C65A C72A 179.4(10) . . . . ?
C61A C62A C63A C64A -1.7(15) . . . . ?
C61A C62A C63A C69A 178.7(12) . . . . ?
C62A C61A C66A C67A 48.3(12) . . . . ?
C62A C61A C66A C68A -78.1(10) . . . . ?
C62A C63A C64A C65A -1.8(15) . . . . ?
C62A C63A C69A C70A -49(2) . . . . ?
C62A C63A C69A C71A 94(2) . . . . ?
C63A C64A C65A C60A 5.6(15) . . . . ?
C63A C64A C65A C72A -179.4(10) . . . . ?
C64A C63A C69A C70A 131.7(16) . . . . ?
C64A C63A C69A C71A -86(2) . . . . ?
C64A C65A C72A C73A -63.2(13) . . . . ?
C64A C65A C72A C74A 63.6(13) . . . . ?
C65A C60A C61A C62A 2.6(14) . . . . ?
C65A C60A C61A C66A -179.6(9) . . . . ?
C66A C61A C62A C63A -176.6(10) . . . . ?
C69A C63A C64A C65A 177.8(13) . . . . ?
C75A C16A C17A S1A 168.3(16) . . . . ?
C75A C16A C17A C18A -11(3) . . . . ?
C75A C76A C77A C78A -98(3) . . . . ?
C76A C77A C78A C80A -169(2) . . . . ?
C77A C78A C80A C79A 170(2) . . . . ?
C81A C29A C30A C31A 178.9(7) . . . . ?
C81A C82A C83A C84A 171.3(13) . . . . ?

_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 1.632
_oxdiff_exptl_absorpt_empirical_full_min 0.640
