# Supplementary Information (SI) for Journal of Materials Chemistry C.
# 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_DTP-OFTPASMe2_auto
_database_code_depnum_ccdc_archive 'CCDC 2302335'
loop_
_audit_author_name
_audit_author_address
'Telugu Bhim Raju'
;kyushu university
India
;
_audit_update_record             
;
2023-10-20 deposited with the CCDC.	2025-06-11 downloaded from the CCDC.
;
_audit_creation_date             2023-10-13
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C55 H43 F2 N3 O S6, 0.167(C6 H14), 0.333(C6 H12)'
_chemical_formula_sum            'C58 H49.33 F2 N3 O S6'
_chemical_formula_weight         1034.70
_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'
F F 0.0727 0.0534 '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                   15.01822(14)
_cell_length_b                   15.09567(13)
_cell_length_c                   35.0220(3)
_cell_angle_alpha                93.6909(7)
_cell_angle_beta                 101.5017(8)
_cell_angle_gamma                99.7237(8)
_cell_volume                     7629.01(12)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    60358
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      78.2570
_cell_measurement_theta_min      2.5770
_shelx_estimated_absorpt_T_max   0.788
_shelx_estimated_absorpt_T_min   0.602
_exptl_absorpt_coefficient_mu    2.901
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89098
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3242
_exptl_crystal_size_max          0.195
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.086
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            125124
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.376
_diffrn_reflns_theta_min         2.588
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      1.00  67.00   0.50    0.11    --   44.38 -99.00  90.00  132
  2  ω      1.00  75.00   0.50    0.11    --   44.38 -99.00   0.00  148
  3  ω     43.00  69.00   0.50    0.11    --   44.38 -99.00-180.00   52
  4  ω      4.00  30.00   0.50    0.11    --   44.38 -99.00-180.00   52
  5  ω    -21.00  21.00   0.50    0.11    --   44.38 -38.00-150.00   84
  6  ω    -13.00  30.00   0.50    0.11    --   44.38 -77.00 -90.00   86
  7  ω     33.00  60.00   0.50    0.11    --   44.38 -77.00 -90.00   54
  8  ω    -29.00  10.00   0.50    0.11    --   44.38 -38.00   0.00   78
  9  ω    -11.00  16.00   0.50    0.11    --   44.38 -38.00  90.00   54
 10  ω    -27.00  39.00   0.50    0.11    --   44.38 -56.00 134.00  132
 11  ω    130.00 178.00   0.50    0.43    --  114.50 125.00-180.00   96
 12  ω     76.00 101.00   0.50    0.43    --  114.50-125.00-180.00   50
 13  ω     45.00  84.00   0.50    0.43    --  114.50-125.00-120.00   78
 14  ω     45.00  99.00   0.50    0.43    --  114.50-125.00 -60.00  108
 15  ω     66.00  91.00   0.50    0.43    --  114.50 -94.00-150.00   50
 16  ω     52.00 100.00   0.50    0.43    --  114.50-125.00   0.00   96
 17  ω     50.00  93.00   0.50    0.43    --  114.50 -94.00 -60.00   86
 18  ω     44.00  93.00   0.50    0.43    --  114.50 -94.00  30.00   98
 19  ω     48.00  93.00   0.50    0.43    --  114.50 -94.00   0.00   90
 20  ω     47.00  93.00   0.50    0.43    --  114.50 -94.00  60.00   92
 21  ω     63.00  93.00   0.50    0.43    --  114.50 -94.00  90.00   60
 22  ω     43.00  93.00   0.50    0.43    --  114.50 -94.00 120.00  100
 23  ω     58.00 101.00   0.50    0.43    --  114.50-125.00 120.00   86
 24  ω     60.00  98.00   0.50    0.43    --  114.50-125.00  60.00   76
 25  ω     44.00  93.00   0.50    0.43    --  114.50 -94.00 150.00   98
 26  ω     58.00  93.00   0.50    0.43    --  114.50 -94.00 -30.00   70
 27  ω     64.00  93.00   0.50    0.43    --  114.50 -94.00-180.00   58
 28  ω     46.00  92.00   0.50    0.43    --  114.50 -94.00-120.00   92
 29  ω     55.00  93.00   0.50    0.43    --  114.50 -94.00 -90.00   76
 30  ω     68.00  93.00   0.50    0.43    --  114.50 -86.00  -7.38   50
 31  ω     42.00  67.00   0.50    0.43    --  114.50 -77.00   0.00   50
 32  ω     42.00  68.00   0.50    0.43    --  114.50 -77.00 -30.00   52
 33  ω     43.00  72.00   0.50    0.43    --  114.50 -77.00 -90.00   58
 34  ω     47.00  72.00   0.50    0.43    --  114.50 -77.00-120.00   50
 35  ω     44.00  73.00   0.50    0.43    --  114.50 -77.00-150.00   58
 36  ω     42.00  67.00   0.50    0.43    --  114.50 -77.00-180.00   50
 37  ω     42.00  68.00   0.50    0.43    --  114.50 -77.00 150.00   52
 38  ω    118.00 167.00   0.50    0.43    --  114.50  77.00 -60.00   98
 39  ω    140.00 175.00   0.50    0.43    --  114.50  77.00-120.00   70
 40  ω    143.00 177.00   0.50    0.43    --  114.50  77.00-180.00   68
 41  ω    113.00 177.00   0.50    0.43    --  114.50  77.00-150.00  128
 42  ω    103.00 171.00   0.50    0.43    --  114.50  56.00 -83.00  136
 43  ω    107.00 151.00   0.50    0.43    --  114.50  30.00 -30.00   88
 44  ω    142.00 175.00   0.50    0.43    --  114.50  61.00  90.00   66
 45  ω    105.00 164.00   0.50    0.43    --  114.50  30.00  60.00  118
 46  ω    105.00 155.00   0.50    0.43    --  114.50  30.00  30.00  100
 47  ω    115.00 140.00   0.50    0.43    --  114.50  61.00 -30.00   50
 48  ω    147.00 172.00   0.50    0.43    --  114.50  61.00 -30.00   50
 49  ω    106.00 158.00   0.50    0.43    --  114.50  30.00 -90.00  104
 50  ω    105.00 132.00   0.50    0.43    --  114.50  30.00-120.00   54
 51  ω    110.00 136.00   0.50    0.43    --  114.50  15.00-180.00   52
 52  ω    112.00 137.00   0.50    0.43    --  114.50  15.00 -90.00   50
 53  ω    106.00 138.00   0.50    0.43    --  114.50  15.00  30.00   64
 54  ω     36.00 119.00   0.50    0.11    --   44.38  38.00-120.00  166
 55  ω   -129.00-103.00   0.50    0.43    -- -104.00 -94.00 -90.00   52
 56  ω   -133.00-101.00   0.50    0.43    -- -104.00 -15.00 -60.00   64
 57  ω   -125.00-100.00   0.50    0.43    -- -104.00 -15.00 -30.00   50
 58  ω   -129.00 -96.00   0.50    0.43    -- -104.00 -15.00   0.00   66
 59  ω   -134.00-109.00   0.50    0.43    -- -104.00 -15.00  60.00   50
 60  ω   -158.00 -94.00   0.50    0.43    -- -104.00 -56.00 134.00  128
 61  ω    -13.00  27.00   0.50    0.11    --  -44.38  38.00 150.00   80
 62  ω    -68.00 -42.00   0.50    0.43    -- -104.00  77.00 120.00   52
 63  ω      3.00  29.00   0.50    0.11    --  -44.38  56.00 -83.00   52
 64  ω    -73.00 -48.00   0.50    0.43    -- -104.00  77.00-120.00   50
 65  ω    -56.00 -30.00   0.50    0.43    -- -104.00  77.00   0.00   52
 66  ω    -79.00 -53.00   0.50    0.43    -- -104.00 125.00  60.00   52
 67  ω   -100.00 -75.00   0.50    0.43    -- -104.00 125.00 120.00   50
 68  ω    -69.00 -38.00   0.50    0.43    -- -104.00 125.00 120.00   62
 69  ω    -66.00 -38.00   0.50    0.43    -- -104.00 125.00 150.00   56
 70  ω   -100.00 -74.00   0.50    0.43    -- -104.00 125.00 150.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0473567000
_diffrn_orient_matrix_UB_12      0.0619821000
_diffrn_orient_matrix_UB_13      -0.0274486000
_diffrn_orient_matrix_UB_21      0.0915411000
_diffrn_orient_matrix_UB_22      0.0317853000
_diffrn_orient_matrix_UB_23      -0.0128279000
_diffrn_orient_matrix_UB_31      -0.0269781000
_diffrn_orient_matrix_UB_32      -0.0773320000
_diffrn_orient_matrix_UB_33      -0.0334380000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                28729
_reflns_number_total             32027
_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 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.371
_refine_diff_density_min         -0.766
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2024
_refine_ls_number_reflns         32027
_refine_ls_number_restraints     140
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0468
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0634P)²+6.8777P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1241
_refine_ls_wR_factor_ref         0.1279
_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, All C(H,H,H,H,H,H) groups
2. Restrained distances
 N26-C33 \\sim N26-C33A
 with sigma of 0.02
 C33-C34 \\sim C33A-C34
 with sigma of 0.02
 C33-C38 \\sim C33A-C38
 with sigma of 0.02
 S3-C175 \\sim S3-C41
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C38)
\\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C8) \\sim Ueq,
Uanis(C33A) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C36)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C5, C8, C33A, C1, C37, C38, C33, C26, C34, C18, C35, C36
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(S6)=Sof(C1)=Sof(C5)=Sof(H5)=Sof(C8)=Sof(H8)=Sof(C18)=Sof(H18)=Sof(C26)=
 Sof(H26)=Sof(C33A)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=1-FVAR(1)
 Sof(S39)=Sof(C33)=Sof(C38)=Sof(H38)=Sof(C34)=Sof(H34)=Sof(C37)=Sof(H37)=
 Sof(C36)=Sof(C35)=Sof(H35)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=FVAR(1)
 Sof(H13G)=Sof(H13H)=Sof(H13I)=Sof(S7)=1-FVAR(2)
 Sof(S4)=Sof(H13D)=Sof(H13E)=Sof(H13F)=FVAR(2)
 Sof(H183)=Sof(F3)=1-FVAR(3)
 Sof(F202)=Sof(H181)=FVAR(3)
 Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=1-FVAR(4)
 Sof(C175)=Sof(H17D)=Sof(H17E)=Sof(H17F)=FVAR(4)
 Sof(H48)=Sof(F203)=1-FVAR(5)
 Sof(F204)=Sof(H46)=FVAR(5)
6.a Secondary CH2 refined with riding coordinates:
 C343(H34A,H34B), C346(H34C,H34D), C203(H20D,H20E), C207(H20L,H20M)
6.b Aromatic/amide H refined with riding coordinates:
 C89(H89), C85(H85), C99(H99), C59(H59), C190(H190), C58(H58), C97(H97),
 C48(H48), C157(H157), C138(H138), C145(H145), C78(H78), C191(H191), C156(H156),
  C17(H17), C3(H3), C46(H46), C71(H71), C180(H180), C100(H100), C183(H183),
 C151(H151), C93(H93), C13(H13), C121(H121), C52(H52), C116(H116), C113(H113),
 C92(H92), C10(H10), C16(H16), C96(H96), C193(H193), C187(H187), C188(H188),
 C149(H149), C117(H117), C55(H55), C45(H45), C160(H160), C49(H49), C196(H196),
 C169(H169), C181(H181), C197(H197), C124(H124), C184(H184), C81(H81), C14(H14),
  C84(H84), C61(H61), C148(H148), C62(H62), C56(H56), C152(H152), C163(H163),
 C167(H167), C173(H173), C120(H120), C21(H21), C82(H82), C194(H194), C123(H123),
  C102(H102), C53(H53), C166(H166), C126(H126), C24(H24), C172(H172),
 C106(H106), C164(H164), C28(H28), C31(H31), C130(H130), C105(H105), C29(H29),
 C25(H25), C32(H32), C170(H170), C103(H103), C129(H129), C127(H127), C38(H38),
 C34(H34), C37(H37), C35(H35), C205(H205), C204(H204), C5(H5), C8(H8), C18(H18),
  C26(H26)
6.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C110(H11A,H11B,H11C), C154(H15A,H15B,H15C), C64(H64A,
 H64B,H64C), C201(H20A,H20B,H20C), C134(H13A,H13B,H13C), C66(H66A,H66B,H66C),
 C87(H87A,H87B,H87C), C177(H17A,H17B,H17C), C42(H42A,H42B,H42C), C108(H10A,H10B,
 H10C), C132(H13D,H13E,H13F), C132(H13G,H13H,H13I), C199(H19D,H19E,H19F),
 C40(H40A,H40B,H40C), C353(H35A,H35B,H35C), C206(H20F,H20G,H20H), C175(H17D,
 H17E,H17F), C208(H20I,H20J,H20K), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C)
;
_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
S8 S 0.12536(3) 0.55831(3) 0.35606(2) 0.02366(10) Uani 1 1 d . . . . .
S5 S 0.35135(3) 0.71179(3) 0.43378(2) 0.02384(10) Uani 1 1 d . . . . .
S73 S 0.12418(3) 0.08682(3) 0.12560(2) 0.02194(9) Uani 1 1 d . . . . .
S14 S 0.12127(3) 0.33651(3) 0.23971(2) 0.02380(10) Uani 1 1 d . . . . .
S76 S 0.34207(3) 0.24704(3) 0.20419(2) 0.02192(9) Uani 1 1 d . . . . .
S20 S -0.47863(3) 0.16544(3) -0.04174(2) 0.02577(10) Uani 1 1 d . . . . .
S10 S -0.49590(3) -0.08092(3) -0.15104(2) 0.02520(10) Uani 1 1 d . . . . .
S1 S 0.34798(3) 0.49411(3) 0.31622(2) 0.02343(10) Uani 1 1 d . . . . .
S63 S -0.51219(4) 0.40276(3) 0.08713(2) 0.02996(11) Uani 1 1 d . . . . .
S13 S 0.98855(4) 0.82485(4) 0.30324(2) 0.03436(12) Uani 1 1 d . . . . .
S65 S -0.32283(4) -0.03861(4) 0.28582(2) 0.03646(12) Uani 1 1 d . . . . .
S19 S -0.37661(5) -0.26232(4) 0.16111(2) 0.04122(14) Uani 1 1 d . . . . .
S41 S 0.99098(4) 1.29780(4) 0.51610(2) 0.04004(14) Uani 1 1 d . . . . .
S17 S 0.86580(5) 0.59314(4) 0.57272(2) 0.04306(15) Uani 1 1 d . . . . .
S2 S -0.33643(6) -0.53997(4) 0.02331(2) 0.04998(17) Uani 1 1 d . . . . .
S3 S 0.93703(5) 1.11712(4) 0.39649(2) 0.04884(16) Uani 1 1 d D . . . .
S4 S 0.7236(2) 0.34554(10) 0.47911(3) 0.0437(7) Uani 0.651(11) 1 d . . P A 1
S39 S 0.77794(11) 0.85530(6) 0.71076(3) 0.0572(5) Uani 0.765(4) 1 d . . P B 1
F111 F -0.03634(8) 0.13057(7) 0.00554(3) 0.0248(2) Uani 1 1 d . . . . .
F135 F 0.47927(8) 0.54935(8) 0.21516(3) 0.0274(2) Uani 1 1 d . . . . .
F178 F 0.56235(8) 0.72791(8) 0.29691(3) 0.0270(2) Uani 1 1 d . . . . .
F202 F -0.08554(9) 0.39908(8) 0.13539(4) 0.0238(4) Uani 0.872(4) 1 d . . P C 1
F43 F 0.52591(10) 0.99108(9) 0.42807(4) 0.0389(3) Uani 1 1 d . . . . .
O153 O 0.25932(11) 0.83161(10) 0.11408(5) 0.0310(3) Uani 1 1 d . . . . .
O18 O 0.35774(10) 0.99342(11) 0.21644(5) 0.0320(3) Uani 1 1 d . . . . .
O86 O 0.13530(12) 0.64558(10) 0.04406(5) 0.0387(4) Uani 1 1 d . . . . .
N136 N 0.23685(11) 0.56850(11) 0.21839(5) 0.0215(3) Uani 1 1 d . . . . .
N185 N -0.23333(11) 0.09004(11) 0.10491(5) 0.0230(3) Uani 1 1 d . . . . .
N1 N 0.27574(11) 0.76435(11) 0.32808(5) 0.0216(3) Uani 1 1 d . . . . .
N69 N 0.19486(11) 0.34003(10) 0.11944(5) 0.0203(3) Uani 1 1 d . . . . .
N94 N -0.23331(11) -0.15688(11) -0.00948(5) 0.0226(3) Uani 1 1 d . . . . .
N118 N 0.70762(11) 0.51034(11) 0.32604(5) 0.0242(3) Uani 1 1 d . . . . .
N50 N -0.23503(11) 0.31665(11) 0.22141(5) 0.0250(3) Uani 1 1 d . . . . .
F204 F -0.00230(12) 0.57485(12) 0.22436(5) 0.0268(5) Uani 0.662(4) 1 d . . P D
1
N161 N 0.72266(12) 0.76886(11) 0.42999(5) 0.0253(3) Uani 1 1 d . . . . .
N26 N 0.72899(13) 0.98020(13) 0.54913(5) 0.0304(4) Uani 1 1 d D . . . .
C88 C -0.16034(12) -0.09251(12) 0.01307(6) 0.0201(3) Uani 1 1 d . . . . .
C147 C 0.24007(13) 0.63478(13) 0.19154(6) 0.0221(4) Uani 1 1 d . . . . .
C90 C -0.06191(12) 0.05317(12) 0.02193(6) 0.0196(3) Uani 1 1 d . . . . .
C159 C 0.56336(13) 0.70490(13) 0.33402(5) 0.0216(4) Uani 1 1 d . . . . .
C47 C -0.00150(13) 0.50800(13) 0.28513(6) 0.0220(4) Uani 1 1 d . . . . .
C155 C 0.64572(13) 0.72593(13) 0.40097(6) 0.0226(4) Uani 1 1 d . . . . .
C89 C -0.12813(12) -0.01222(13) -0.00176(5) 0.0202(3) Uani 1 1 d . . . . .
H89 H -0.151973 -0.002952 -0.028129 0.024 Uiso 1 1 calc R U . . .
C85 C 0.08715(13) 0.42735(13) 0.08526(6) 0.0230(4) Uani 1 1 d . . . . .
H85 H 0.036847 0.383317 0.088621 0.028 Uiso 1 1 calc R U . . .
C115 C 0.47031(13) 0.40127(13) 0.23557(5) 0.0211(4) Uani 1 1 d . . . . .
C70 C 0.14359(13) 0.25269(12) 0.11097(5) 0.0201(3) Uani 1 1 d . . . . .
C99 C -0.38411(13) -0.03315(13) -0.07622(6) 0.0221(4) Uani 1 1 d . . . . .
H99 H -0.402912 0.023857 -0.076497 0.027 Uiso 1 1 calc R U . . .
C59 C -0.39725(13) 0.30113(13) 0.12511(6) 0.0231(4) Uani 1 1 d . . . . .
H59 H -0.420805 0.259106 0.102495 0.028 Uiso 1 1 calc R U . . .
C190 C -0.30340(13) 0.16997(13) 0.00643(6) 0.0222(4) Uani 1 1 d . . . . .
H190 H -0.275460 0.198591 -0.012750 0.027 Uiso 1 1 calc R U . . .
C158 C 0.49010(13) 0.64269(13) 0.34124(6) 0.0212(4) Uani 1 1 d . . . . .
C91 C -0.02054(12) 0.04507(12) 0.06047(5) 0.0199(3) Uani 1 1 d . . . . .
C58 C -0.33474(13) 0.27913(13) 0.15609(6) 0.0232(4) Uani 1 1 d . . . . .
H58 H -0.316412 0.221987 0.154642 0.028 Uiso 1 1 calc R U . . .
C137 C 0.29879(13) 0.56949(13) 0.25368(6) 0.0213(4) Uani 1 1 d . . . . .
C95 C -0.29405(12) -0.13516(13) -0.04287(6) 0.0210(4) Uani 1 1 d . . . . .
C97 C -0.38718(13) -0.17997(13) -0.10799(6) 0.0222(4) Uani 1 1 d . . . . .
H97 H -0.409629 -0.224303 -0.129848 0.027 Uiso 1 1 calc R U . . .
C189 C -0.39947(13) 0.14817(12) 0.00049(5) 0.0216(4) Uani 1 1 d . . . . .
C48 C -0.03769(14) 0.50891(13) 0.24520(6) 0.0236(4) Uani 1 1 d . . . . .
H48 H -0.008437 0.554218 0.231816 0.028 Uiso 0.338(4) 1 calc R U P D 2
C2 C 0.32687(13) 0.77160(13) 0.36610(6) 0.0218(4) Uani 1 1 d . . . . .
C157 C 0.49837(13) 0.62427(13) 0.38053(6) 0.0239(4) Uani 1 1 d . . . . .
H157 H 0.450768 0.582202 0.387245 0.029 Uiso 1 1 calc R U . . .
C11 C 0.20553(13) 0.68921(13) 0.32421(6) 0.0211(4) Uani 1 1 d . . . . .
C6 C 0.29047(13) 0.70215(13) 0.38603(6) 0.0220(4) Uani 1 1 d . . . . .
C138 C 0.37634(13) 0.63127(13) 0.27557(6) 0.0221(4) Uani 1 1 d . . . . .
H138 H 0.401422 0.687000 0.267264 0.026 Uiso 1 1 calc R U . . .
C145 C 0.09825(13) 0.44335(13) 0.18418(6) 0.0221(4) Uani 1 1 d . . . . .
H145 H 0.075280 0.467780 0.160659 0.027 Uiso 1 1 calc R U . . .
C119 C 0.77478(13) 0.58517(13) 0.32160(6) 0.0229(4) Uani 1 1 d . . . . .
C78 C 0.33851(13) 0.40249(13) 0.17588(6) 0.0222(4) Uani 1 1 d . . . . .
H78 H 0.352186 0.464544 0.171888 0.027 Uiso 1 1 calc R U . . .
C146 C 0.17330(13) 0.48821(13) 0.21400(6) 0.0214(4) Uani 1 1 d . . . . .
C191 C -0.24838(13) 0.14966(12) 0.04059(6) 0.0216(4) Uani 1 1 d . . . . .
H191 H -0.182944 0.163733 0.044336 0.026 Uiso 1 1 calc R U . . .
C141 C 0.27485(13) 0.49156(13) 0.27127(6) 0.0218(4) Uani 1 1 d . . . . .
C186 C -0.28850(13) 0.10880(12) 0.06937(5) 0.0208(4) Uani 1 1 d . . . . .
C7 C 0.21248(13) 0.65029(13) 0.35943(6) 0.0217(4) Uani 1 1 d . . . . .
C156 C 0.57319(14) 0.66506(13) 0.40982(6) 0.0246(4) Uani 1 1 d . . . . .
H156 H 0.575290 0.651646 0.436085 0.030 Uiso 1 1 calc R U . . .
C12 C 0.29403(13) 0.82208(13) 0.29912(5) 0.0216(4) Uani 1 1 d . . . . .
C101 C -0.25178(13) -0.24750(13) 0.00031(6) 0.0221(4) Uani 1 1 d . . . . .
C51 C -0.25425(14) 0.23017(13) 0.23498(6) 0.0235(4) Uani 1 1 d . . . . .
C17 C 0.38564(13) 0.85553(13) 0.29714(6) 0.0234(4) Uani 1 1 d . . . . .
H17 H 0.435116 0.838929 0.314965 0.028 Uiso 1 1 calc R U . . .
C23 C 0.49931(13) 0.85583(14) 0.45904(6) 0.0241(4) Uani 1 1 d . . . . .
C3 C 0.40287(13) 0.83408(13) 0.38910(6) 0.0228(4) Uani 1 1 d . . . . .
H3 H 0.434546 0.885344 0.379765 0.027 Uiso 1 1 calc R U . . .
C142 C 0.19492(13) 0.43965(13) 0.24601(6) 0.0221(4) Uani 1 1 d . . . . .
C46 C -0.05046(13) 0.44116(13) 0.30290(6) 0.0236(4) Uani 1 1 d . . . . .
H46 H -0.029422 0.437291 0.330080 0.028 Uiso 0.662(4) 1 calc R U P D 1
C71 C 0.07015(12) 0.20711(13) 0.08058(6) 0.0206(4) Uani 1 1 d . . . . .
H71 H 0.038434 0.235626 0.060034 0.025 Uiso 1 1 calc R U . . .
C182 C -0.01265(13) 0.29074(13) 0.17096(6) 0.0214(4) Uani 1 1 d . . . . .
C112 C 0.63022(13) 0.47432(13) 0.29532(5) 0.0226(4) Uani 1 1 d . . . . .
C180 C -0.08865(13) 0.13255(13) 0.15382(6) 0.0233(4) Uani 1 1 d . . . . .
H180 H -0.088618 0.070799 0.157596 0.028 Uiso 1 1 calc R U . . .
C100 C -0.32490(13) -0.05274(13) -0.04326(6) 0.0217(4) Uani 1 1 d . . . . .
H100 H -0.305240 -0.009796 -0.020814 0.026 Uiso 1 1 calc R U . . .
C150 C 0.24752(14) 0.76615(13) 0.13909(6) 0.0253(4) Uani 1 1 d . . . . .
C57 C -0.29849(13) 0.33987(13) 0.18932(6) 0.0229(4) Uani 1 1 d . . . . .
C183 C -0.08369(13) 0.31102(12) 0.14268(6) 0.0212(4) Uani 1 1 d . . . . .
H183 H -0.082085 0.372540 0.138066 0.025 Uiso 0.128(4) 1 calc R U P C 2
C74 C 0.18014(13) 0.19746(12) 0.13788(5) 0.0204(3) Uani 1 1 d . . . . .
C20 C 0.65032(14) 0.94046(14) 0.52065(6) 0.0253(4) Uani 1 1 d . . . . .
C151 C 0.32869(14) 0.74101(13) 0.15850(6) 0.0259(4) Uani 1 1 d . . . . .
H151 H 0.386720 0.769083 0.154008 0.031 Uiso 1 1 calc R U . . .
C80 C 0.17740(13) 0.41600(12) 0.09936(5) 0.0211(4) Uani 1 1 d . . . . .
C162 C 0.75482(13) 0.72677(14) 0.46410(6) 0.0243(4) Uani 1 1 d . . . . .
C192 C -0.26240(13) 0.00724(13) 0.12031(6) 0.0217(4) Uani 1 1 d . . . . .
C93 C -0.11894(13) -0.10527(13) 0.05146(6) 0.0221(4) Uani 1 1 d . . . . .
H93 H -0.137588 -0.160135 0.061984 0.026 Uiso 1 1 calc R U . . .
C179 C -0.15981(12) 0.15602(13) 0.12632(5) 0.0207(4) Uani 1 1 d . . . . .
C75 C 0.25628(13) 0.25190(12) 0.16416(5) 0.0206(4) Uani 1 1 d . . . . .
C168 C 0.77215(14) 0.85423(13) 0.42413(6) 0.0233(4) Uani 1 1 d . . . . .
C13 C 0.22246(13) 0.84560(14) 0.27266(6) 0.0256(4) Uani 1 1 d . . . . .
H13 H 0.160262 0.822852 0.273923 0.031 Uiso 1 1 calc R U . . .
C121 C 0.88863(14) 0.71912(14) 0.34905(6) 0.0283(4) Uani 1 1 d . . . . .
H121 H 0.920570 0.760131 0.371153 0.034 Uiso 1 1 calc R U . . .
C52 C -0.18295(14) 0.18440(14) 0.24877(6) 0.0278(4) Uani 1 1 d . . . . .
H52 H -0.121331 0.209362 0.247419 0.033 Uiso 1 1 calc R U . . .
C4 C 0.42461(13) 0.81078(13) 0.42659(6) 0.0235(4) Uani 1 1 d . . . . .
C116 C 0.51394(14) 0.34761(13) 0.26204(6) 0.0243(4) Uani 1 1 d . . . . .
H116 H 0.488446 0.285063 0.260232 0.029 Uiso 1 1 calc R U . . .
C113 C 0.58882(13) 0.52967(13) 0.26954(6) 0.0228(4) Uani 1 1 d . . . . .
H113 H 0.612769 0.592649 0.271924 0.027 Uiso 1 1 calc R U . . .
C92 C -0.05096(13) -0.03808(13) 0.07405(6) 0.0220(4) Uani 1 1 d . . . . .
H92 H -0.023702 -0.048646 0.099854 0.026 Uiso 1 1 calc R U . . .
C10 C 0.13102(13) 0.64436(13) 0.29397(6) 0.0229(4) Uani 1 1 d . . . . .
H10 H 0.117731 0.662061 0.268205 0.027 Uiso 1 1 calc R U . . .
C16 C 0.40411(14) 0.91276(14) 0.26923(6) 0.0253(4) Uani 1 1 d . . . . .
H16 H 0.466328 0.935963 0.268146 0.030 Uiso 1 1 calc R U . . .
C60 C -0.42621(13) 0.38426(14) 0.12661(6) 0.0248(4) Uani 1 1 d . . . . .
C139 C 0.41058(13) 0.59996(13) 0.31045(6) 0.0218(4) Uani 1 1 d . . . . .
C96 C -0.32607(13) -0.19846(13) -0.07551(6) 0.0222(4) Uani 1 1 d . . . . .
H96 H -0.305919 -0.254829 -0.075555 0.027 Uiso 1 1 calc R U . . .
C15 C 0.33176(14) 0.93652(14) 0.24268(6) 0.0253(4) Uani 1 1 d . . . . .
C193 C -0.28925(13) -0.07284(13) 0.09515(6) 0.0234(4) Uani 1 1 d . . . . .
H193 H -0.285666 -0.071854 0.068402 0.028 Uiso 1 1 calc R U . . .
C114 C 0.51272(13) 0.49188(13) 0.24055(5) 0.0216(4) Uani 1 1 d . . . . .
C187 C -0.38473(13) 0.08704(13) 0.06312(6) 0.0240(4) Uani 1 1 d . . . . .
H187 H -0.412948 0.059053 0.082368 0.029 Uiso 1 1 calc R U . . .
C188 C -0.43909(13) 0.10610(13) 0.02900(6) 0.0241(4) Uani 1 1 d . . . . .
H188 H -0.504491 0.090291 0.024912 0.029 Uiso 1 1 calc R U . . .
C149 C 0.16288(14) 0.72549(14) 0.14593(6) 0.0267(4) Uani 1 1 d . . . . .
H149 H 0.107430 0.741881 0.132575 0.032 Uiso 1 1 calc R U . . .
C117 C 0.59241(14) 0.38198(14) 0.29062(6) 0.0248(4) Uani 1 1 d . . . . .
H117 H 0.620809 0.342594 0.307165 0.030 Uiso 1 1 calc R U . . .
C55 C -0.36353(14) 0.10710(14) 0.24966(6) 0.0282(4) Uani 1 1 d . . . . .
H55 H -0.425719 0.079788 0.248963 0.034 Uiso 1 1 calc R U . . .
C45 C -0.12794(13) 0.38039(13) 0.28295(6) 0.0245(4) Uani 1 1 d . . . . .
H45 H -0.159870 0.337822 0.296701 0.029 Uiso 1 1 calc R U . . .
C160 C 0.63991(13) 0.74459(13) 0.36203(6) 0.0231(4) Uani 1 1 d . . . . .
H160 H 0.688695 0.784523 0.354999 0.028 Uiso 1 1 calc R U . . .
C72 C 0.05055(12) 0.11621(13) 0.08461(5) 0.0206(4) Uani 1 1 d . . . . .
C49 C -0.11313(14) 0.44823(13) 0.22401(6) 0.0240(4) Uani 1 1 d . . . . .
H49 H -0.133658 0.451806 0.196776 0.029 Uiso 1 1 calc R U . . .
C196 C -0.29842(14) -0.07732(14) 0.17341(6) 0.0270(4) Uani 1 1 d . . . . .
H196 H -0.300292 -0.078732 0.200323 0.032 Uiso 1 1 calc R U . . .
C27 C 0.79120(14) 1.05696(14) 0.54144(6) 0.0276(4) Uani 1 1 d . . . . .
C169 C 0.86875(14) 0.87143(14) 0.43172(6) 0.0263(4) Uani 1 1 d . . . . .
H169 H 0.901921 0.827070 0.442194 0.032 Uiso 1 1 calc R U . . .
C79 C 0.26417(12) 0.33882(12) 0.15238(5) 0.0202(3) Uani 1 1 d . . . . .
C181 C -0.01841(13) 0.19844(13) 0.17553(6) 0.0234(4) Uani 1 1 d . . . . .
H181 H 0.028114 0.180428 0.194411 0.028 Uiso 0.872(4) 1 calc R U P C 1
C197 C -0.26709(13) 0.00394(13) 0.15950(6) 0.0241(4) Uani 1 1 d . . . . .
H197 H -0.248690 0.057750 0.176945 0.029 Uiso 1 1 calc R U . . .
C83 C 0.14397(16) 0.56782(13) 0.06186(6) 0.0288(4) Uani 1 1 d . . . . .
C9 C 0.08046(13) 0.57181(13) 0.30680(6) 0.0227(4) Uani 1 1 d . . . . .
C77 C 0.38807(13) 0.36283(13) 0.20510(6) 0.0210(4) Uani 1 1 d . . . . .
C124 C 0.79615(14) 0.59845(14) 0.28522(6) 0.0264(4) Uani 1 1 d . . . . .
H124 H 0.765261 0.556840 0.263162 0.032 Uiso 1 1 calc R U . . .
C184 C -0.15595(13) 0.24795(13) 0.12100(5) 0.0210(4) Uani 1 1 d . . . . .
H184 H -0.202983 0.266403 0.102528 0.025 Uiso 1 1 calc R U . . .
C81 C 0.25101(14) 0.48037(13) 0.09417(6) 0.0257(4) Uani 1 1 d . . . . .
H81 H 0.312780 0.472233 0.103231 0.031 Uiso 1 1 calc R U . . .
C14 C 0.24060(14) 0.90215(14) 0.24426(6) 0.0273(4) Uani 1 1 d . . . . .
H14 H 0.191028 0.917306 0.225986 0.033 Uiso 1 1 calc R U . . .
C84 C 0.07007(14) 0.50291(14) 0.06624(6) 0.0265(4) Uani 1 1 d . . . . .
H84 H 0.008337 0.510079 0.056305 0.032 Uiso 1 1 calc R U . . .
C61 C -0.38948(15) 0.44540(15) 0.15979(7) 0.0307(4) Uani 1 1 d . . . . .
H61 H -0.407506 0.502687 0.161243 0.037 Uiso 1 1 calc R U . . .
C148 C 0.15937(14) 0.66051(14) 0.17242(6) 0.0253(4) Uani 1 1 d . . . . .
H148 H 0.101489 0.633637 0.177461 0.030 Uiso 1 1 calc R U . . .
C125 C 0.71540(14) 0.47029(13) 0.36187(6) 0.0244(4) Uani 1 1 d . . . . .
C62 C -0.32679(15) 0.42303(14) 0.19070(6) 0.0298(4) Uani 1 1 d . . . . .
H62 H -0.302667 0.465182 0.213232 0.036 Uiso 1 1 calc R U . . .
C22 C 0.54804(14) 0.94292(13) 0.45899(6) 0.0251(4) Uani 1 1 d . . . . .
C195 C -0.32707(14) -0.15663(14) 0.14808(6) 0.0272(4) Uani 1 1 d . . . . .
C56 C -0.34520(14) 0.18958(14) 0.23500(6) 0.0249(4) Uani 1 1 d . . . . .
H56 H -0.394752 0.218933 0.224857 0.030 Uiso 1 1 calc R U . . .
C152 C 0.32488(13) 0.67542(13) 0.18422(6) 0.0242(4) Uani 1 1 d . . . . .
H152 H 0.380242 0.657888 0.196977 0.029 Uiso 1 1 calc R U . . .
C144 C 0.06297(13) 0.35956(13) 0.19381(6) 0.0225(4) Uani 1 1 d . . . . .
C163 C 0.78578(15) 0.77843(14) 0.50011(6) 0.0272(4) Uani 1 1 d . . . . .
H163 H 0.783059 0.840949 0.501815 0.033 Uiso 1 1 calc R U . . .
C167 C 0.75716(15) 0.63450(14) 0.46222(6) 0.0279(4) Uani 1 1 d . . . . .
H167 H 0.736478 0.598089 0.437869 0.033 Uiso 1 1 calc R U . . .
C44 C -0.15939(13) 0.38140(13) 0.24265(6) 0.0222(4) Uani 1 1 d . . . . .
C173 C 0.72553(15) 0.92156(14) 0.40994(6) 0.0273(4) Uani 1 1 d . . . . .
H173 H 0.660019 0.911853 0.405893 0.033 Uiso 1 1 calc R U . . .
C98 C -0.41594(12) -0.09671(13) -0.10881(6) 0.0217(4) Uani 1 1 d . . . . .
C122 C 0.90874(14) 0.73234(14) 0.31244(6) 0.0270(4) Uani 1 1 d . . . . .
C120 C 0.82233(14) 0.64655(14) 0.35359(6) 0.0266(4) Uani 1 1 d . . . . .
H120 H 0.809261 0.638686 0.378733 0.032 Uiso 1 1 calc R U . . .
C21 C 0.62086(14) 0.98548(14) 0.48819(6) 0.0269(4) Uani 1 1 d . . . . .
H21 H 0.651005 1.045158 0.486308 0.032 Uiso 1 1 calc R U . . .
C82 C 0.23420(15) 0.55602(14) 0.07587(7) 0.0305(4) Uani 1 1 d . . . . .
H82 H 0.284601 0.600339 0.072814 0.037 Uiso 1 1 calc R U . . .
C194 C -0.32102(14) -0.15358(13) 0.10897(6) 0.0262(4) Uani 1 1 d . . . . .
H194 H -0.338888 -0.207508 0.091592 0.031 Uiso 1 1 calc R U . . .
C123 C 0.86163(14) 0.67122(15) 0.28058(6) 0.0281(4) Uani 1 1 d . . . . .
H123 H 0.874382 0.679359 0.255409 0.034 Uiso 1 1 calc R U . . .
C102 C -0.18635(15) -0.30237(14) 0.00251(6) 0.0275(4) Uani 1 1 d . . . . .
H102 H -0.126065 -0.278886 -0.001025 0.033 Uiso 1 1 calc R U . . .
C53 C -0.20101(15) 0.10256(14) 0.26449(6) 0.0287(4) Uani 1 1 d . . . . .
H53 H -0.151477 0.073142 0.274588 0.034 Uiso 1 1 calc R U . . .
C166 C 0.78974(16) 0.59607(14) 0.49598(7) 0.0302(4) Uani 1 1 d . . . . .
H166 H 0.789695 0.533007 0.494606 0.036 Uiso 1 1 calc R U . . .
C54 C -0.29173(15) 0.06340(14) 0.26550(6) 0.0276(4) Uani 1 1 d . . . . .
C126 C 0.63746(16) 0.44765(14) 0.37781(6) 0.0297(4) Uani 1 1 d . . . . .
H126 H 0.579902 0.460558 0.364880 0.036 Uiso 1 1 calc R U . . .
C24 C 0.52907(15) 0.81357(14) 0.49257(6) 0.0297(4) Uani 1 1 d . . . . .
H24 H 0.497458 0.754679 0.494771 0.036 Uiso 1 1 calc R U . . .
C172 C 0.77302(16) 1.00265(14) 0.40159(6) 0.0312(4) Uani 1 1 d . . . . .
H172 H 0.739833 1.047293 0.391450 0.037 Uiso 1 1 calc R U . . .
C106 C -0.34064(14) -0.28289(15) 0.00545(6) 0.0279(4) Uani 1 1 d . . . . .
H106 H -0.385814 -0.245413 0.004030 0.034 Uiso 1 1 calc R U . . .
C171 C 0.86912(17) 1.01875(14) 0.40802(7) 0.0330(5) Uani 1 1 d . . . . .
C164 C 0.82056(16) 0.74034(15) 0.53361(6) 0.0304(4) Uani 1 1 d . . . . .
H164 H 0.843086 0.777205 0.557782 0.036 Uiso 1 1 calc R U . . .
C19 C 0.28503(15) 1.01505(14) 0.18801(6) 0.0287(4) Uani 1 1 d . . . . .
H19A H 0.311291 1.053072 0.169841 0.043 Uiso 1 1 calc R U . . .
H19B H 0.246582 1.047708 0.201127 0.043 Uiso 1 1 calc R U . . .
H19C H 0.247065 0.959284 0.173446 0.043 Uiso 1 1 calc R U . . .
C30 C 0.91235(14) 1.20818(14) 0.52766(7) 0.0295(4) Uani 1 1 d . . . . .
C28 C 0.84016(15) 1.05118(15) 0.51171(7) 0.0318(4) Uani 1 1 d . . . . .
H28 H 0.832304 0.995577 0.495995 0.038 Uiso 1 1 calc R U . . .
C31 C 0.86337(15) 1.21416(15) 0.55688(7) 0.0320(5) Uani 1 1 d . . . . .
H31 H 0.870978 1.269838 0.572508 0.038 Uiso 1 1 calc R U . . .
C130 C 0.79926(16) 0.45190(15) 0.38160(7) 0.0340(5) Uani 1 1 d . . . . .
H130 H 0.853275 0.466909 0.371359 0.041 Uiso 1 1 calc R U . . .
C105 C -0.36269(16) -0.37165(16) 0.01255(6) 0.0332(5) Uani 1 1 d . . . . .
H105 H -0.423152 -0.395139 0.015872 0.040 Uiso 1 1 calc R U . . .
C33 C 0.7396(5) 0.9547(7) 0.58823(18) 0.0258(14) Uani 0.765(4) 1 d D U P B 1
C104 C -0.29749(17) -0.42707(14) 0.01490(6) 0.0329(5) Uani 1 1 d . . . . .
C110 C -0.47981(15) 0.04047(14) -0.14934(7) 0.0312(4) Uani 1 1 d . . . . .
H11A H -0.509750 0.057469 -0.174605 0.047 Uiso 1 1 calc R U . . .
H11B H -0.413549 0.065986 -0.143883 0.047 Uiso 1 1 calc R U . . .
H11C H -0.507390 0.063935 -0.128613 0.047 Uiso 1 1 calc R U . . .
C29 C 0.89998(15) 1.12583(15) 0.50498(7) 0.0320(4) Uani 1 1 d . . . . .
H29 H 0.933040 1.121032 0.484697 0.038 Uiso 1 1 calc R U . . .
C25 C 0.60222(15) 0.85369(15) 0.52253(6) 0.0301(4) Uani 1 1 d . . . . .
H25 H 0.619932 0.822077 0.544565 0.036 Uiso 1 1 calc R U . . .
C32 C 0.80282(15) 1.13888(15) 0.56353(7) 0.0316(4) Uani 1 1 d . . . . .
H32 H 0.769048 1.143973 0.583550 0.038 Uiso 1 1 calc R U . . .
C165 C 0.82263(16) 0.64877(15) 0.53199(6) 0.0307(4) Uani 1 1 d . . . . .
C170 C 0.91646(15) 0.95315(15) 0.42399(7) 0.0313(4) Uani 1 1 d . . . . .
H170 H 0.982152 0.964543 0.429652 0.038 Uiso 1 1 calc R U . . .
C103 C -0.20876(17) -0.39218(15) 0.00991(7) 0.0337(5) Uani 1 1 d . . . . .
H103 H -0.163612 -0.429713 0.011556 0.040 Uiso 1 1 calc R U . . .
C154 C 0.17880(16) 0.86058(15) 0.09390(7) 0.0341(5) Uani 1 1 d . . . . .
H15A H 0.138666 0.809910 0.076399 0.051 Uiso 1 1 calc R U . . .
H15B H 0.196970 0.909822 0.078482 0.051 Uiso 1 1 calc R U . . .
H15C H 0.145379 0.881921 0.112929 0.051 Uiso 1 1 calc R U . . .
C64 C -0.49608(17) 0.52401(15) 0.08954(7) 0.0363(5) Uani 1 1 d . . . . .
H64A H -0.535527 0.541544 0.066527 0.054 Uiso 1 1 calc R U . . .
H64B H -0.431176 0.548939 0.090042 0.054 Uiso 1 1 calc R U . . .
H64C H -0.512770 0.547594 0.113351 0.054 Uiso 1 1 calc R U . . .
C201 C -0.41230(17) 0.25147(16) -0.06305(7) 0.0352(5) Uani 1 1 d . . . . .
H20A H -0.452294 0.269869 -0.085672 0.053 Uiso 1 1 calc R U . . .
H20B H -0.361779 0.227757 -0.071542 0.053 Uiso 1 1 calc R U . . .
H20C H -0.386614 0.303780 -0.043574 0.053 Uiso 1 1 calc R U . . .
C128 C 0.7260(2) 0.38834(16) 0.43182(7) 0.0494(7) Uani 1 1 d . . . . .
C134 C 1.07320(16) 0.84592(17) 0.34851(7) 0.0390(5) Uani 1 1 d . . . . .
H13A H 1.127557 0.888400 0.345248 0.058 Uiso 1 1 calc R U . . .
H13B H 1.091515 0.789031 0.355911 0.058 Uiso 1 1 calc R U . . .
H13C H 1.046724 0.871834 0.369077 0.058 Uiso 1 1 calc R U . . .
C129 C 0.8038(2) 0.41118(16) 0.41662(8) 0.0462(7) Uani 1 1 d . . . . .
H129 H 0.861335 0.399132 0.430079 0.055 Uiso 1 1 calc R U . . .
C127 C 0.6430(2) 0.40659(17) 0.41226(7) 0.0439(6) Uani 1 1 d . . . . .
H127 H 0.589055 0.390861 0.422480 0.053 Uiso 1 1 calc R U . . .
C38 C 0.8252(5) 0.9356(7) 0.60731(19) 0.0340(14) Uani 0.765(4) 1 d . U P B 1
H38 H 0.875298 0.941908 0.594264 0.041 Uiso 0.765(4) 1 calc R U P B 1
C66 C -0.21554(18) -0.07848(18) 0.29852(8) 0.0416(6) Uani 1 1 d . . . . .
H66A H -0.188164 -0.082186 0.275430 0.062 Uiso 1 1 calc R U . . .
H66B H -0.227107 -0.138463 0.307707 0.062 Uiso 1 1 calc R U . . .
H66C H -0.172870 -0.036521 0.319330 0.062 Uiso 1 1 calc R U . . .
C34 C 0.6678(4) 0.9450(6) 0.6086(2) 0.0353(12) Uani 0.765(4) 1 d . . P B 1
H34 H 0.609190 0.957142 0.596603 0.042 Uiso 0.765(4) 1 calc R U P B 1
C87 C 0.0440(2) 0.65858(16) 0.02841(8) 0.0460(7) Uani 1 1 d . . . . .
H87A H 0.012126 0.608124 0.008769 0.069 Uiso 1 1 calc R U . . .
H87B H 0.046819 0.715246 0.016137 0.069 Uiso 1 1 calc R U . . .
H87C H 0.010156 0.661336 0.049529 0.069 Uiso 1 1 calc R U . . .
C37 C 0.8380(4) 0.9076(3) 0.64482(15) 0.0371(11) Uani 0.765(4) 1 d . U P B 1
H37 H 0.896251 0.895384 0.657257 0.044 Uiso 0.765(4) 1 calc R U P B 1
C177 C 0.8747(2) 0.67527(17) 0.61373(7) 0.0451(6) Uani 1 1 d . . . . .
H17A H 0.922483 0.727619 0.612887 0.068 Uiso 1 1 calc R U . . .
H17B H 0.891259 0.648109 0.638226 0.068 Uiso 1 1 calc R U . . .
H17C H 0.815175 0.694683 0.612362 0.068 Uiso 1 1 calc R U . . .
C42 C 0.9820(2) 1.39267(17) 0.54810(9) 0.0485(6) Uani 1 1 d . . . . .
H42A H 0.917569 1.401019 0.543589 0.073 Uiso 1 1 calc R U . . .
H42B H 1.021092 1.447277 0.542704 0.073 Uiso 1 1 calc R U . . .
H42C H 1.002506 1.381347 0.575412 0.073 Uiso 1 1 calc R U . . .
C36 C 0.7641(4) 0.8978(3) 0.66401(12) 0.0403(10) Uani 0.765(4) 1 d . U P B 1
C35 C 0.6815(4) 0.9178(3) 0.64589(13) 0.0417(9) Uani 0.765(4) 1 d . U P B 1
H35 H 0.632074 0.912801 0.659327 0.050 Uiso 0.765(4) 1 calc R U P B 1
C108 C -0.2319(3) -0.58409(19) 0.03576(10) 0.0599(8) Uani 1 1 d . . . . .
H10A H -0.202569 -0.585022 0.013173 0.090 Uiso 1 1 calc R U . . .
H10B H -0.246474 -0.645654 0.043040 0.090 Uiso 1 1 calc R U . . .
H10C H -0.189662 -0.545724 0.057876 0.090 Uiso 1 1 calc R U . . .
C132 C 0.6845(3) 0.2304(2) 0.46474(9) 0.0669(10) Uani 1 1 d . . . . .
H13D H 0.627856 0.221735 0.444335 0.100 Uiso 0.651(11) 1 calc R U P A 1
H13E H 0.671705 0.199455 0.487354 0.100 Uiso 0.651(11) 1 calc R U P A 1
H13F H 0.732129 0.205281 0.454463 0.100 Uiso 0.651(11) 1 calc R U P A 1
H13G H 0.685194 0.192604 0.441007 0.100 Uiso 0.349(11) 1 calc R U P A 2
H13H H 0.623442 0.246712 0.462694 0.100 Uiso 0.349(11) 1 calc R U P A 2
H13I H 0.697989 0.196832 0.487599 0.100 Uiso 0.349(11) 1 calc R U P A 2
C199 C -0.3682(3) -0.2435(2) 0.21252(9) 0.0765(13) Uani 1 1 d . . . . .
H19D H -0.398622 -0.193062 0.218073 0.115 Uiso 1 1 calc R U . . .
H19E H -0.302877 -0.228939 0.225915 0.115 Uiso 1 1 calc R U . . .
H19F H -0.398369 -0.298102 0.221875 0.115 Uiso 1 1 calc R U . . .
F203 F -0.0301(2) 0.4321(2) 0.34229(10) 0.0286(10) Uani 0.338(4) 1 d . . P D 2
C40 C 0.7091(3) 0.7438(2) 0.69601(9) 0.0412(8) Uani 0.765(4) 1 d . . P . .
H40A H 0.739098 0.709532 0.679247 0.062 Uiso 0.765(4) 1 calc R U P B 1
H40B H 0.647511 0.748780 0.681469 0.062 Uiso 0.765(4) 1 calc R U P B 1
H40C H 0.703198 0.712467 0.719291 0.062 Uiso 0.765(4) 1 calc R U P B 1
C343 C 0.4754(3) 0.4936(3) 0.47859(12) 0.0743(11) Uani 1 1 d . . . . .
H34A H 0.426664 0.530868 0.475205 0.089 Uiso 1 1 calc R U . . .
H34B H 0.520505 0.517061 0.462867 0.089 Uiso 1 1 calc R U . . .
C346 C 0.4318(3) 0.3982(3) 0.46224(13) 0.0747(11) Uani 1 1 d . . . . .
H34C H 0.480182 0.360575 0.466218 0.090 Uiso 1 1 calc R U . . .
H34D H 0.385482 0.375237 0.477510 0.090 Uiso 1 1 calc R U . . .
C203 C -0.1027(3) 0.7426(3) 0.15213(18) 0.0966(16) Uani 1 1 d . . . . .
H20D H -0.048564 0.736750 0.140663 0.116 Uiso 1 1 calc R U . . .
H20E H -0.145920 0.769143 0.133006 0.116 Uiso 1 1 calc R U . . .
C205 C -0.0357(4) 0.8896(4) 0.17938(17) 0.1037(18) Uani 1 1 d . . . . .
H205 H -0.028959 0.903439 0.153911 0.124 Uiso 1 1 calc R U . . .
C353 C 0.3857(3) 0.3856(3) 0.42005(15) 0.0906(14) Uani 1 1 d . . . . .
H35A H 0.333985 0.418280 0.415939 0.136 Uiso 1 1 calc R U . . .
H35B H 0.362364 0.321126 0.411899 0.136 Uiso 1 1 calc R U . . .
H35C H 0.430240 0.409069 0.404503 0.136 Uiso 1 1 calc R U . . .
C206 C -0.0067(4) 0.9620(4) 0.21788(14) 0.109(2) Uani 1 1 d . . . . .
H20F H 0.031671 1.016885 0.212281 0.164 Uiso 1 1 calc R U . . .
H20G H 0.028351 0.935936 0.239614 0.164 Uiso 1 1 calc R U . . .
H20H H -0.062518 0.977214 0.225067 0.164 Uiso 1 1 calc R U . . .
C175 C 0.8486(5) 1.1839(4) 0.3765(3) 0.059(2) Uani 0.669(19) 1 d D . P E 1
H17D H 0.804948 1.148637 0.353917 0.089 Uiso 0.669(19) 1 calc R U P E 1
H17E H 0.878996 1.239991 0.368279 0.089 Uiso 0.669(19) 1 calc R U P E 1
H17F H 0.815259 1.198446 0.396736 0.089 Uiso 0.669(19) 1 calc R U P E 1
C208 C -0.1793(5) 0.5873(4) 0.12346(15) 0.138(3) Uani 1 1 d . . . . .
H20I H -0.229244 0.607120 0.105497 0.207 Uiso 1 1 calc R U . . .
H20J H -0.201451 0.526742 0.130265 0.207 Uiso 1 1 calc R U . . .
H20K H -0.126905 0.585822 0.110768 0.207 Uiso 1 1 calc R U . . .
C204 C -0.0711(4) 0.8057(4) 0.18829(17) 0.1073(17) Uani 1 1 d . . . . .
H204 H -0.074865 0.790315 0.213873 0.129 Uiso 1 1 calc R U . . .
C207 C -0.1507(4) 0.6481(5) 0.15780(16) 0.117(2) Uani 1 1 d . . . . .
H20L H -0.108010 0.622053 0.177356 0.140 Uiso 1 1 calc R U . . .
H20M H -0.205641 0.653825 0.168745 0.140 Uiso 1 1 calc R U . . .
F3 F 0.0465(7) 0.1612(6) 0.2019(3) 0.032(3) Uani 0.128(4) 1 d . . P C 2
S7 S 0.7646(7) 0.3240(5) 0.4697(3) 0.089(4) Uani 0.349(11) 1 d . . P A 2
S6 S 0.8441(5) 0.8886(4) 0.71030(13) 0.0886(19) Uani 0.235(4) 1 d . . P B 2
C1 C 0.8052(13) 0.9113(11) 0.6611(5) 0.039(3) Uani 0.235(4) 1 d . U P B 2
C5 C 0.8671(11) 0.9180(11) 0.6359(5) 0.034(3) Uani 0.235(4) 1 d . U P B 2
H5 H 0.928336 0.908285 0.644867 0.041 Uiso 0.235(4) 1 calc R U P B 2
C8 C 0.8401(16) 0.938(2) 0.5993(6) 0.026(3) Uani 0.235(4) 1 d . U P B 2
H8 H 0.882267 0.942958 0.582230 0.031 Uiso 0.235(4) 1 calc R U P B 2
C18 C 0.7206(11) 0.9352(12) 0.6490(5) 0.045(3) Uani 0.235(4) 1 d . U P B 2
H18 H 0.680448 0.938667 0.666653 0.054 Uiso 0.235(4) 1 calc R U P B 2
C26 C 0.6940(13) 0.955(2) 0.6091(9) 0.037(4) Uani 0.235(4) 1 d . U P B 2
H26 H 0.635574 0.969939 0.599019 0.044 Uiso 0.235(4) 1 calc R U P B 2
C33A C 0.757(2) 0.950(3) 0.5871(7) 0.032(5) Uani 0.235(4) 1 d D U P B 2
C39 C 0.9517(16) 0.8792(18) 0.7188(8) 0.112(8) Uani 0.235(4) 1 d . . P B 2
H39A H 0.958623 0.825127 0.703384 0.168 Uiso 0.235(4) 1 calc R U P B 2
H39B H 0.973210 0.873949 0.746696 0.168 Uiso 0.235(4) 1 calc R U P B 2
H39C H 0.988545 0.932686 0.711313 0.168 Uiso 0.235(4) 1 calc R U P B 2
C41 C 0.8760(8) 1.2041(6) 0.4016(6) 0.050(5) Uani 0.331(19) 1 d D . P E 2
H41A H 0.817893 1.192046 0.381940 0.075 Uiso 0.331(19) 1 calc R U P E 2
H41B H 0.913277 1.261480 0.397892 0.075 Uiso 0.331(19) 1 calc R U P E 2
H41C H 0.862634 1.207624 0.427869 0.075 Uiso 0.331(19) 1 calc R U P E 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S8 C7 1.7197(19) . ?
S8 C9 1.761(2) . ?
S5 C6 1.7229(19) . ?
S5 C4 1.764(2) . ?
S73 C74 1.7233(19) . ?
S73 C72 1.7594(19) . ?
S14 C142 1.7242(19) . ?
S14 C144 1.757(2) . ?
S76 C75 1.7192(19) . ?
S76 C77 1.7635(19) . ?
S20 C189 1.7671(19) . ?
S20 C201 1.794(2) . ?
S10 C98 1.7664(19) . ?
S10 C110 1.803(2) . ?
S1 C141 1.7248(19) . ?
S1 C139 1.757(2) . ?
S63 C60 1.765(2) . ?
S63 C64 1.800(2) . ?
S13 C122 1.771(2) . ?
S13 C134 1.796(2) . ?
S65 C54 1.768(2) . ?
S65 C66 1.798(3) . ?
S19 C195 1.771(2) . ?
S19 C199 1.780(3) . ?
S41 C30 1.764(2) . ?
S41 C42 1.801(3) . ?
S17 C165 1.769(2) . ?
S17 C177 1.804(3) . ?
S2 C104 1.769(2) . ?
S2 C108 1.793(4) . ?
S3 C171 1.771(2) . ?
S3 C175 1.855(6) . ?
S3 C41 1.742(7) . ?
S4 C128 1.821(3) . ?
S4 C132 1.745(3) . ?
S39 C36 1.783(4) . ?
S39 C40 1.805(4) . ?
F111 C90 1.366(2) . ?
F135 C114 1.365(2) . ?
F178 C159 1.365(2) . ?
F202 C183 1.373(2) . ?
F43 C22 1.361(2) . ?
O153 C150 1.375(2) . ?
O153 C154 1.425(3) . ?
O18 C15 1.366(2) . ?
O18 C19 1.421(2) . ?
O86 C83 1.377(2) . ?
O86 C87 1.423(3) . ?
N136 C147 1.418(2) . ?
N136 C137 1.388(2) . ?
N136 C146 1.389(2) . ?
N185 C186 1.425(2) . ?
N185 C192 1.428(2) . ?
N185 C179 1.406(2) . ?
N1 C2 1.386(2) . ?
N1 C11 1.391(2) . ?
N1 C12 1.417(2) . ?
N69 C70 1.391(2) . ?
N69 C80 1.418(2) . ?
N69 C79 1.395(2) . ?
N94 C88 1.402(2) . ?
N94 C95 1.426(2) . ?
N94 C101 1.427(2) . ?
N118 C119 1.421(3) . ?
N118 C112 1.420(2) . ?
N118 C125 1.420(3) . ?
N50 C51 1.422(3) . ?
N50 C57 1.425(2) . ?
N50 C44 1.412(2) . ?
F204 C48 1.369(3) . ?
N161 C155 1.408(2) . ?
N161 C162 1.427(3) . ?
N161 C168 1.424(2) . ?
N26 C20 1.402(3) . ?
N26 C27 1.436(3) . ?
N26 C33 1.432(5) . ?
N26 C33A 1.437(15) . ?
C88 C89 1.399(3) . ?
C88 C93 1.404(3) . ?
C147 C148 1.392(3) . ?
C147 C152 1.397(3) . ?
C90 C89 1.373(3) . ?
C90 C91 1.391(3) . ?
C159 C158 1.396(3) . ?
C159 C160 1.373(3) . ?
C47 C48 1.398(3) . ?
C47 C46 1.400(3) . ?
C47 C9 1.467(3) . ?
C155 C156 1.400(3) . ?
C155 C160 1.399(3) . ?
C85 C80 1.390(3) . ?
C85 C84 1.392(3) . ?
C115 C116 1.407(3) . ?
C115 C114 1.392(3) . ?
C115 C77 1.468(2) . ?
C70 C71 1.415(2) . ?
C70 C74 1.391(3) . ?
C99 C100 1.391(3) . ?
C99 C98 1.392(3) . ?
C59 C58 1.384(3) . ?
C59 C60 1.397(3) . ?
C190 C189 1.394(3) . ?
C190 C191 1.395(3) . ?
C158 C157 1.407(3) . ?
C158 C139 1.464(3) . ?
C91 C92 1.407(3) . ?
C91 C72 1.464(2) . ?
C58 C57 1.390(3) . ?
C137 C138 1.414(3) . ?
C137 C141 1.390(3) . ?
C95 C100 1.399(3) . ?
C95 C96 1.391(3) . ?
C97 C96 1.388(3) . ?
C97 C98 1.396(3) . ?
C189 C188 1.395(3) . ?
C48 C49 1.378(3) . ?
C2 C6 1.392(3) . ?
C2 C3 1.419(3) . ?
C157 C156 1.385(3) . ?
C11 C7 1.393(3) . ?
C11 C10 1.418(3) . ?
C6 C7 1.419(3) . ?
C138 C139 1.373(3) . ?
C145 C146 1.415(3) . ?
C145 C144 1.376(3) . ?
C119 C124 1.393(3) . ?
C119 C120 1.396(3) . ?
C78 C79 1.420(3) . ?
C78 C77 1.373(3) . ?
C146 C142 1.393(3) . ?
C191 C186 1.399(3) . ?
C141 C142 1.417(3) . ?
C186 C187 1.396(3) . ?
C12 C17 1.400(3) . ?
C12 C13 1.384(3) . ?
C101 C102 1.382(3) . ?
C101 C106 1.402(3) . ?
C51 C52 1.394(3) . ?
C51 C56 1.400(3) . ?
C17 C16 1.384(3) . ?
C23 C4 1.465(3) . ?
C23 C22 1.393(3) . ?
C23 C24 1.403(3) . ?
C3 C4 1.372(3) . ?
C46 C45 1.384(3) . ?
C46 F203 1.373(4) . ?
C71 C72 1.376(3) . ?
C182 C183 1.393(3) . ?
C182 C181 1.403(3) . ?
C182 C144 1.463(3) . ?
C112 C113 1.396(3) . ?
C112 C117 1.399(3) . ?
C180 C179 1.399(3) . ?
C180 C181 1.382(3) . ?
C150 C151 1.397(3) . ?
C150 C149 1.388(3) . ?
C57 C62 1.393(3) . ?
C183 C184 1.375(3) . ?
C74 C75 1.413(2) . ?
C20 C21 1.397(3) . ?
C20 C25 1.397(3) . ?
C151 C152 1.382(3) . ?
C80 C81 1.393(3) . ?
C162 C163 1.390(3) . ?
C162 C167 1.397(3) . ?
C192 C193 1.399(3) . ?
C192 C197 1.392(3) . ?
C93 C92 1.386(3) . ?
C179 C184 1.405(3) . ?
C75 C79 1.394(3) . ?
C168 C169 1.398(3) . ?
C168 C173 1.392(3) . ?
C13 C14 1.390(3) . ?
C121 C122 1.393(3) . ?
C121 C120 1.391(3) . ?
C52 C53 1.392(3) . ?
C116 C117 1.384(3) . ?
C113 C114 1.380(3) . ?
C10 C9 1.377(3) . ?
C16 C15 1.395(3) . ?
C60 C61 1.393(3) . ?
C15 C14 1.393(3) . ?
C193 C194 1.385(3) . ?
C187 C188 1.383(3) . ?
C149 C148 1.395(3) . ?
C55 C56 1.383(3) . ?
C55 C54 1.398(3) . ?
C45 C44 1.398(3) . ?
C49 C44 1.399(3) . ?
C196 C197 1.392(3) . ?
C196 C195 1.394(3) . ?
C27 C28 1.396(3) . ?
C27 C32 1.381(3) . ?
C169 C170 1.389(3) . ?
C181 F3 1.420(9) . ?
C83 C84 1.391(3) . ?
C83 C82 1.392(3) . ?
C124 C123 1.386(3) . ?
C81 C82 1.380(3) . ?
C61 C62 1.386(3) . ?
C125 C126 1.396(3) . ?
C125 C130 1.392(3) . ?
C22 C21 1.373(3) . ?
C195 C194 1.394(3) . ?
C163 C164 1.387(3) . ?
C167 C166 1.388(3) . ?
C173 C172 1.388(3) . ?
C122 C123 1.389(3) . ?
C102 C103 1.394(3) . ?
C53 C54 1.399(3) . ?
C166 C165 1.399(3) . ?
C126 C127 1.386(3) . ?
C24 C25 1.381(3) . ?
C172 C171 1.392(3) . ?
C106 C105 1.376(3) . ?
C171 C170 1.396(3) . ?
C164 C165 1.386(3) . ?
C30 C31 1.381(3) . ?
C30 C29 1.395(3) . ?
C28 C29 1.382(3) . ?
C31 C32 1.394(3) . ?
C130 C129 1.402(4) . ?
C105 C104 1.385(4) . ?
C33 C38 1.410(8) . ?
C33 C34 1.399(7) . ?
C104 C103 1.397(3) . ?
C128 C129 1.380(5) . ?
C128 C127 1.378(4) . ?
C128 S7 1.758(4) . ?
C38 C37 1.392(7) . ?
C34 C35 1.382(9) . ?
C37 C36 1.400(7) . ?
C36 C35 1.368(7) . ?
C132 S7 1.668(5) . ?
C343 C343 1.518(8) 2_666 ?
C343 C346 1.502(6) . ?
C346 C353 1.486(6) . ?
C203 C204 1.480(8) . ?
C203 C207 1.529(8) . ?
C205 C206 1.619(8) . ?
C205 C204 1.368(7) . ?
C208 C207 1.411(7) . ?
S6 C1 1.780(14) . ?
S6 C39 1.62(2) . ?
C1 C5 1.40(2) . ?
C1 C18 1.37(2) . ?
C5 C8 1.34(2) . ?
C8 C33A 1.29(3) . ?
C18 C26 1.44(3) . ?
C26 C33A 1.34(3) . ?

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
C7 S8 C9 91.34(9) . . ?
C6 S5 C4 91.23(9) . . ?
C74 S73 C72 91.49(9) . . ?
C142 S14 C144 91.26(9) . . ?
C75 S76 C77 91.42(9) . . ?
C189 S20 C201 103.27(10) . . ?
C98 S10 C110 102.32(10) . . ?
C141 S1 C139 91.15(9) . . ?
C60 S63 C64 103.10(10) . . ?
C122 S13 C134 101.96(11) . . ?
C54 S65 C66 103.58(11) . . ?
C195 S19 C199 104.25(12) . . ?
C30 S41 C42 103.38(12) . . ?
C165 S17 C177 102.99(11) . . ?
C104 S2 C108 103.70(14) . . ?
C171 S3 C175 102.6(2) . . ?
C41 S3 C171 106.0(3) . . ?
C132 S4 C128 100.71(14) . . ?
C36 S39 C40 98.60(17) . . ?
C150 O153 C154 117.65(17) . . ?
C15 O18 C19 116.23(16) . . ?
C83 O86 C87 117.06(19) . . ?
C137 N136 C147 126.68(16) . . ?
C137 N136 C146 106.33(15) . . ?
C146 N136 C147 126.95(16) . . ?
C186 N185 C192 117.74(15) . . ?
C179 N185 C186 120.47(16) . . ?
C179 N185 C192 121.32(16) . . ?
C2 N1 C11 106.53(15) . . ?
C2 N1 C12 125.77(16) . . ?
C11 N1 C12 127.69(16) . . ?
C70 N69 C80 126.46(15) . . ?
C70 N69 C79 106.59(15) . . ?
C79 N69 C80 126.90(15) . . ?
C88 N94 C95 122.02(16) . . ?
C88 N94 C101 121.56(16) . . ?
C95 N94 C101 116.40(15) . . ?
C112 N118 C119 121.43(16) . . ?
C125 N118 C119 120.55(16) . . ?
C125 N118 C112 118.01(16) . . ?
C51 N50 C57 119.23(16) . . ?
C44 N50 C51 119.37(16) . . ?
C44 N50 C57 121.00(16) . . ?
C155 N161 C162 121.52(16) . . ?
C155 N161 C168 119.07(16) . . ?
C168 N161 C162 119.33(16) . . ?
C20 N26 C27 120.38(17) . . ?
C20 N26 C33 119.9(4) . . ?
C20 N26 C33A 125.9(16) . . ?
C27 N26 C33A 113.8(16) . . ?
C33 N26 C27 118.8(4) . . ?
N94 C88 C93 121.33(17) . . ?
C89 C88 N94 120.74(17) . . ?
C89 C88 C93 117.90(17) . . ?
C148 C147 N136 120.68(17) . . ?
C148 C147 C152 119.29(18) . . ?
C152 C147 N136 120.03(17) . . ?
F111 C90 C89 116.03(16) . . ?
F111 C90 C91 119.38(16) . . ?
C89 C90 C91 124.59(17) . . ?
F178 C159 C158 119.72(16) . . ?
F178 C159 C160 115.99(17) . . ?
C160 C159 C158 124.27(18) . . ?
C48 C47 C46 114.29(17) . . ?
C48 C47 C9 123.11(18) . . ?
C46 C47 C9 122.60(18) . . ?
C156 C155 N161 121.99(18) . . ?
C160 C155 N161 119.81(17) . . ?
C160 C155 C156 118.19(17) . . ?
C90 C89 C88 119.77(17) . . ?
C80 C85 C84 120.38(18) . . ?
C116 C115 C77 121.77(17) . . ?
C114 C115 C116 114.31(17) . . ?
C114 C115 C77 123.91(17) . . ?
N69 C70 C71 135.52(17) . . ?
C74 C70 N69 109.70(16) . . ?
C74 C70 C71 114.55(17) . . ?
C100 C99 C98 120.30(18) . . ?
C58 C59 C60 120.93(18) . . ?
C189 C190 C191 119.88(18) . . ?
C159 C158 C157 114.80(17) . . ?
C159 C158 C139 122.81(18) . . ?
C157 C158 C139 122.39(17) . . ?
C90 C91 C92 114.46(16) . . ?
C90 C91 C72 122.82(17) . . ?
C92 C91 C72 122.70(17) . . ?
C59 C58 C57 120.62(19) . . ?
N136 C137 C138 135.13(18) . . ?
N136 C137 C141 110.09(16) . . ?
C141 C137 C138 114.74(17) . . ?
C100 C95 N94 121.67(17) . . ?
C96 C95 N94 119.39(17) . . ?
C96 C95 C100 118.90(17) . . ?
C96 C97 C98 120.54(17) . . ?
C190 C189 S20 125.53(15) . . ?
C190 C189 C188 119.15(18) . . ?
C188 C189 S20 115.28(14) . . ?
F204 C48 C47 121.32(18) . . ?
F204 C48 C49 114.44(18) . . ?
C49 C48 C47 124.16(18) . . ?
N1 C2 C6 110.14(16) . . ?
N1 C2 C3 135.25(18) . . ?
C6 C2 C3 114.54(17) . . ?
C156 C157 C158 122.59(18) . . ?
N1 C11 C7 109.66(16) . . ?
N1 C11 C10 136.02(18) . . ?
C7 C11 C10 114.32(17) . . ?
C2 C6 S5 110.80(14) . . ?
C2 C6 C7 106.62(17) . . ?
C7 C6 S5 142.50(15) . . ?
C139 C138 C137 110.95(17) . . ?
C144 C145 C146 110.92(17) . . ?
C124 C119 N118 120.81(17) . . ?
C124 C119 C120 118.10(18) . . ?
C120 C119 N118 121.08(18) . . ?
C77 C78 C79 111.29(17) . . ?
N136 C146 C145 135.24(18) . . ?
N136 C146 C142 109.89(16) . . ?
C142 C146 C145 114.69(17) . . ?
C190 C191 C186 120.73(17) . . ?
C137 C141 S1 110.67(14) . . ?
C137 C141 C142 106.84(17) . . ?
C142 C141 S1 142.40(16) . . ?
C191 C186 N185 121.42(17) . . ?
C187 C186 N185 119.61(17) . . ?
C187 C186 C191 118.97(17) . . ?
C11 C7 S8 111.00(14) . . ?
C11 C7 C6 107.04(16) . . ?
C6 C7 S8 141.96(15) . . ?
C157 C156 C155 120.43(18) . . ?
C17 C12 N1 119.64(17) . . ?
C13 C12 N1 120.81(17) . . ?
C13 C12 C17 119.54(18) . . ?
C102 C101 N94 121.74(18) . . ?
C102 C101 C106 119.54(18) . . ?
C106 C101 N94 118.61(18) . . ?
C52 C51 N50 120.74(18) . . ?
C52 C51 C56 118.70(19) . . ?
C56 C51 N50 120.56(18) . . ?
C16 C17 C12 120.00(18) . . ?
C22 C23 C4 123.25(18) . . ?
C22 C23 C24 114.31(18) . . ?
C24 C23 C4 122.43(18) . . ?
C4 C3 C2 111.14(17) . . ?
C146 C142 S14 110.65(14) . . ?
C146 C142 C141 106.85(16) . . ?
C141 C142 S14 142.31(16) . . ?
C45 C46 C47 123.43(18) . . ?
F203 C46 C47 123.7(2) . . ?
F203 C46 C45 112.8(2) . . ?
C72 C71 C70 111.36(16) . . ?
C183 C182 C181 114.63(17) . . ?
C183 C182 C144 123.09(18) . . ?
C181 C182 C144 122.28(17) . . ?
C113 C112 N118 121.31(18) . . ?
C113 C112 C117 118.23(17) . . ?
C117 C112 N118 120.44(18) . . ?
C181 C180 C179 120.54(18) . . ?
C99 C100 C95 120.56(17) . . ?
O153 C150 C151 115.35(18) . . ?
O153 C150 C149 124.89(18) . . ?
C149 C150 C151 119.76(18) . . ?
C58 C57 N50 120.54(18) . . ?
C58 C57 C62 118.46(18) . . ?
C62 C57 N50 120.99(18) . . ?
F202 C183 C182 120.13(16) . . ?
F202 C183 C184 115.49(17) . . ?
C184 C183 C182 124.37(18) . . ?
C70 C74 S73 110.66(13) . . ?
C70 C74 C75 107.13(16) . . ?
C75 C74 S73 141.91(15) . . ?
C21 C20 N26 120.17(18) . . ?
C21 C20 C25 118.03(18) . . ?
C25 C20 N26 121.71(19) . . ?
C152 C151 C150 120.24(19) . . ?
C85 C80 N69 120.41(17) . . ?
C85 C80 C81 119.69(18) . . ?
C81 C80 N69 119.90(17) . . ?
C163 C162 N161 119.67(18) . . ?
C163 C162 C167 118.78(19) . . ?
C167 C162 N161 121.55(18) . . ?
C193 C192 N185 119.22(18) . . ?
C197 C192 N185 122.02(17) . . ?
C197 C192 C193 118.75(18) . . ?
C92 C93 C88 120.24(17) . . ?
C180 C179 N185 121.23(17) . . ?
C180 C179 C184 117.84(17) . . ?
C184 C179 N185 120.93(17) . . ?
C74 C75 S76 141.96(15) . . ?
C79 C75 S76 110.87(13) . . ?
C79 C75 C74 107.15(16) . . ?
C169 C168 N161 120.56(18) . . ?
C173 C168 N161 120.85(18) . . ?
C173 C168 C169 118.58(19) . . ?
C12 C13 C14 120.69(18) . . ?
C120 C121 C122 120.74(19) . . ?
C53 C52 C51 120.76(19) . . ?
C23 C4 S5 119.28(15) . . ?
C3 C4 S5 112.29(14) . . ?
C3 C4 C23 128.41(18) . . ?
C117 C116 C115 122.85(18) . . ?
C114 C113 C112 119.26(18) . . ?
C93 C92 C91 122.91(17) . . ?
C9 C10 C11 111.20(17) . . ?
C17 C16 C15 120.27(18) . . ?
C59 C60 S63 117.48(15) . . ?
C61 C60 S63 123.95(16) . . ?
C61 C60 C59 118.49(19) . . ?
C158 C139 S1 119.19(14) . . ?
C138 C139 S1 112.48(14) . . ?
C138 C139 C158 128.33(18) . . ?
C97 C96 C95 120.55(18) . . ?
O18 C15 C16 115.43(18) . . ?
O18 C15 C14 124.83(18) . . ?
C14 C15 C16 119.74(18) . . ?
C194 C193 C192 120.47(19) . . ?
F135 C114 C115 119.41(16) . . ?
F135 C114 C113 115.82(17) . . ?
C113 C114 C115 124.76(18) . . ?
C188 C187 C186 120.19(18) . . ?
C187 C188 C189 121.07(18) . . ?
C150 C149 C148 119.89(18) . . ?
C116 C117 C112 120.48(18) . . ?
C56 C55 C54 120.86(19) . . ?
C46 C45 C44 120.28(18) . . ?
C159 C160 C155 119.67(18) . . ?
C91 C72 S73 118.52(14) . . ?
C71 C72 S73 111.92(14) . . ?
C71 C72 C91 129.55(17) . . ?
C48 C49 C44 119.90(18) . . ?
C197 C196 C195 120.37(19) . . ?
C28 C27 N26 121.45(19) . . ?
C32 C27 N26 119.8(2) . . ?
C32 C27 C28 118.7(2) . . ?
C170 C169 C168 120.2(2) . . ?
N69 C79 C78 136.23(18) . . ?
C75 C79 N69 109.43(16) . . ?
C75 C79 C78 114.34(17) . . ?
C182 C181 F3 125.0(4) . . ?
C180 C181 C182 122.99(18) . . ?
C180 C181 F3 112.0(4) . . ?
C196 C197 C192 120.74(18) . . ?
O86 C83 C84 124.6(2) . . ?
O86 C83 C82 115.56(19) . . ?
C84 C83 C82 119.85(19) . . ?
C47 C9 S8 119.02(15) . . ?
C10 C9 S8 112.12(14) . . ?
C10 C9 C47 128.86(18) . . ?
C115 C77 S76 117.44(14) . . ?
C78 C77 S76 112.06(14) . . ?
C78 C77 C115 130.50(18) . . ?
C123 C124 C119 121.25(18) . . ?
C183 C184 C179 119.60(17) . . ?
C82 C81 C80 119.99(19) . . ?
C13 C14 C15 119.74(19) . . ?
C83 C84 C85 119.59(19) . . ?
C62 C61 C60 120.3(2) . . ?
C147 C148 C149 120.46(19) . . ?
C126 C125 N118 119.85(18) . . ?
C130 C125 N118 121.6(2) . . ?
C130 C125 C126 118.6(2) . . ?
C61 C62 C57 121.20(19) . . ?
F43 C22 C23 120.01(17) . . ?
F43 C22 C21 115.38(17) . . ?
C21 C22 C23 124.59(19) . . ?
C196 C195 S19 124.86(17) . . ?
C196 C195 C194 118.88(19) . . ?
C194 C195 S19 116.19(15) . . ?
C55 C56 C51 120.54(19) . . ?
C151 C152 C147 120.36(18) . . ?
C145 C144 S14 112.47(14) . . ?
C145 C144 C182 128.70(18) . . ?
C182 C144 S14 118.82(14) . . ?
C164 C163 C162 121.17(19) . . ?
C166 C167 C162 119.93(19) . . ?
C45 C44 N50 121.07(18) . . ?
C45 C44 C49 117.86(17) . . ?
C49 C44 N50 121.07(18) . . ?
C172 C173 C168 121.2(2) . . ?
C99 C98 S10 123.86(15) . . ?
C99 C98 C97 119.10(17) . . ?
C97 C98 S10 116.98(14) . . ?
C121 C122 S13 124.21(16) . . ?
C123 C122 S13 117.10(17) . . ?
C123 C122 C121 118.66(19) . . ?
C121 C120 C119 120.70(19) . . ?
C22 C21 C20 119.57(19) . . ?
C81 C82 C83 120.48(19) . . ?
C193 C194 C195 120.77(19) . . ?
C124 C123 C122 120.5(2) . . ?
C101 C102 C103 120.0(2) . . ?
C52 C53 C54 120.33(19) . . ?
C167 C166 C165 121.0(2) . . ?
C55 C54 S65 116.92(16) . . ?
C55 C54 C53 118.66(19) . . ?
C53 C54 S65 124.42(17) . . ?
C127 C126 C125 120.8(2) . . ?
C25 C24 C23 123.00(19) . . ?
C173 C172 C171 120.2(2) . . ?
C105 C106 C101 120.3(2) . . ?
C172 C171 S3 124.41(18) . . ?
C172 C171 C170 118.8(2) . . ?
C170 C171 S3 116.79(18) . . ?
C165 C164 C163 120.3(2) . . ?
C31 C30 S41 125.02(17) . . ?
C31 C30 C29 118.9(2) . . ?
C29 C30 S41 116.04(18) . . ?
C29 C28 C27 120.4(2) . . ?
C30 C31 C32 120.3(2) . . ?
C125 C130 C129 119.8(2) . . ?
C106 C105 C104 120.6(2) . . ?
C38 C33 N26 119.4(5) . . ?
C34 C33 N26 123.2(5) . . ?
C34 C33 C38 117.4(5) . . ?
C105 C104 S2 115.46(18) . . ?
C105 C104 C103 119.4(2) . . ?
C103 C104 S2 125.09(19) . . ?
C28 C29 C30 120.7(2) . . ?
C24 C25 C20 120.45(19) . . ?
C27 C32 C31 120.9(2) . . ?
C166 C165 S17 117.05(17) . . ?
C164 C165 S17 124.21(17) . . ?
C164 C165 C166 118.7(2) . . ?
C169 C170 C171 120.9(2) . . ?
C102 C103 C104 120.1(2) . . ?
C129 C128 S4 125.7(2) . . ?
C129 C128 S7 102.3(5) . . ?
C127 C128 S4 114.8(3) . . ?
C127 C128 C129 119.2(2) . . ?
C127 C128 S7 137.6(4) . . ?
C128 C129 C130 120.9(2) . . ?
C128 C127 C126 120.6(3) . . ?
C37 C38 C33 121.6(5) . . ?
C35 C34 C33 120.6(5) . . ?
C38 C37 C36 119.3(4) . . ?
C37 C36 S39 119.5(4) . . ?
C35 C36 S39 121.2(4) . . ?
C35 C36 C37 119.3(4) . . ?
C36 C35 C34 121.8(5) . . ?
C346 C343 C343 115.9(4) . 2_666 ?
C353 C346 C343 115.7(3) . . ?
C204 C203 C207 114.9(5) . . ?
C204 C205 C206 111.2(4) . . ?
C205 C204 C203 109.9(5) . . ?
C208 C207 C203 114.9(6) . . ?
C132 S7 C128 106.5(2) . . ?
C39 S6 C1 111.3(12) . . ?
C5 C1 S6 119.2(13) . . ?
C18 C1 S6 121.2(15) . . ?
C18 C1 C5 118.9(14) . . ?
C8 C5 C1 120.1(16) . . ?
C33A C8 C5 119.8(18) . . ?
C1 C18 C26 118.6(17) . . ?
C33A C26 C18 115.8(19) . . ?
C8 C33A N26 121(2) . . ?
C8 C33A C26 126.0(19) . . ?
C26 C33A N26 112(2) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.457 0.852 0.654 106.5 9.7 ?
2 0.543 0.148 0.346 106.5 9.4 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.314
_oxdiff_exptl_absorpt_empirical_full_min 0.828
