#------------------------------------------------------------------------------
#$Date: 2020-10-06 14:55:39 +0300 (Tue, 06 Oct 2020) $
#$Revision: 258154 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/29/1552929.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1552929
loop_
_publ_author_name
'Mondelli, Pierluigi'
'Boschetto, Gabriele'
'Horton, Peter N.'
'Tiwana, Priti'
'Skylaris, Chris-Kriton'
'Coles, Simon J.'
'Krompiec, Michal'
'Morse, Graham'
_publ_section_title
;
 Meta-analysis: the molecular organization of non-fullerene acceptors
;
_journal_issue                   4
_journal_name_full               'Materials Horizons'
_journal_page_first              1062
_journal_page_last               1072
_journal_paper_doi               10.1039/C9MH01439J
_journal_volume                  7
_journal_year                    2020
_chemical_formula_moiety
'C49 H49 N2 O3 S2, C49 H48 N2 O3 S2, 2(C3 H6 O)'
_chemical_formula_sum            'C104 H109 N4 O8 S4'
_chemical_formula_weight         1671.19
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-05-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-07-24 deposited with the CCDC.	2019-11-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 89.997(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.2836(2)
_cell_length_b                   20.0101(5)
_cell_length_c                   29.3242(6)
_cell_measurement_reflns_used    8815
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.4000
_cell_measurement_theta_min      2.9900
_cell_volume                     8968.1(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'hybrid pixel detector'
_diffrn_detector_area_resol_mean 10
_diffrn_detector_dtime           0.000
_diffrn_detector_type            'Rigaku, HyPix 6000'
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -63.00 -20.00   0.50    5.00    --    0.00  20.00-180.00   86
  2  ω    -15.00  73.00   0.50    5.00    --    0.00  20.00-180.00  176
  3  ω   -100.00 -61.00   0.50   30.00    --  -90.00  59.00 -22.72   78
  4  ω   -179.00-122.00   0.50   30.00    --  -90.00  56.00  93.75  114
  5  ω   -136.00 -14.00   0.50   30.00    --  -90.00  58.00-177.24  244
  6  ω   -177.00-146.00   0.50   30.00    --  -90.00  59.00 122.03   62
  7  ω   -160.00  -4.00   0.50   30.00    --  -90.00  59.00-138.62  312
  8  ω    -50.00 -25.00   0.50   30.00    --  -90.00  59.00 163.27   50
  9  ω    -85.00  -1.00   0.50   30.00    --  -90.00  59.00 122.03  168
 10  ω    -38.00  -2.00   0.50   30.00    --  -90.00  56.00  93.75   72
 11  ω   -178.00 -22.00   0.50   30.00    --  -90.00  59.00-169.54  312
 12  ω   -178.00-145.00   0.50   30.00    --  -90.00  59.00 154.04   66
 13  ω   -162.00-134.00   0.50   30.00    --  -90.00  59.00 163.27   56
 14  ω   -123.00 -85.00   0.50   30.00    --  -90.00  59.00 163.27   76
 15  ω   -136.00-111.00   0.50   30.00    --  -90.00  59.00 -22.72   50
 16  ω   -135.00 -74.00   0.50   30.00    --  -90.00  58.00-119.97  122
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_details 'Rigaku, AFC11 quarter χ goniometer'
_diffrn_measurement_device_type
'Rigaku 007HF equipped with Varimax confocal mirrors and an AFC11 goniometer and HyPix 6000 detector'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen loops'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0048336000
_diffrn_orient_matrix_UB_12      0.0615427000
_diffrn_orient_matrix_UB_13      0.0313809000
_diffrn_orient_matrix_UB_21      0.0151373000
_diffrn_orient_matrix_UB_22      -0.0460157000
_diffrn_orient_matrix_UB_23      0.0414341000
_diffrn_orient_matrix_UB_31      0.0995411000
_diffrn_orient_matrix_UB_32      0.0039173000
_diffrn_orient_matrix_UB_33      -0.0078460000
_diffrn_radiation_collimation    'Varimax focusing mirrors'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_wavelength_determination fundamental
_diffrn_reflns_av_R_equivalents  0.0953
_diffrn_reflns_av_unetI/netI     0.0847
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            62183
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        66.596
_diffrn_reflns_theta_max         66.596
_diffrn_reflns_theta_min         2.208
_diffrn_source                   'Rotating anode'
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_target            Cu
_diffrn_source_type              'Rigaku 007 HF'
_diffrn_source_voltage           40.0
_exptl_absorpt_coefficient_mu    1.446
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69242
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_description       rod
_exptl_crystal_F_000             3556
_exptl_crystal_recrystallization_method
'The material was recrystallised from a mixture of chloroform and acetone'
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.692
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1174
_refine_ls_number_reflns         15523
_refine_ls_number_restraints     2209
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1639
_refine_ls_R_factor_gt           0.0998
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1195P)²+19.4910P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2395
_refine_ls_wR_factor_ref         0.2842
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9046
_reflns_number_total             15523
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9mh01439j2.cif
_cod_data_source_block           4TICO
_cod_depositor_comments
;Adding full bibliography for 1552926--1552934.cif.

 Adding full bibliography for 1552926--1552934.cif.
;
_cod_database_code               1552929
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C98 H82 N4 O6 S4'
_chemical_oxdiff_usercomment
'Sample #10: OPN018 Chloroform/Acetone recollection'
_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.
;
_shelx_estimated_absorpt_t_max   0.972
_shelx_estimated_absorpt_t_min   0.751
_reflns_odcompleteness_completeness 97.61
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.452(4)
 0.548(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C36-C35
 -1.4 with sigma of 0.02
 C99-C98 = C98-C97 = C97-C96 = C96-C95 = C95-C94 = C94-C93 = C93-C92
 1.5 with sigma of 0.03
 O201-C201 \\sim O211-C211
 with sigma of 0.02
 O211-C211 \\sim O216-C216
 with sigma of 0.02
 O52-C84 \\sim O3-C42 \\sim O2-C34 \\sim O53-C92
 with sigma of 0.02
 O52-C85 \\sim O3-C43 \\sim O2-C35 \\sim O53-C93
 with sigma of 0.02
 C25-C34 \\sim C31-C42 \\sim C75-C84 \\sim C81-C92
 with sigma of 0.02
 C93-C94 \\sim C93-C94A
 with sigma of 0.02
 C94-C95 \\sim C94A-C95A
 with sigma of 0.02
 C95-C96 \\sim C95A-C96A
 with sigma of 0.02
 C93-C95 \\sim C93-C95A
 with sigma of 0.04
 C94-C96 \\sim C94A-C96A
 with sigma of 0.04
 C96-C98 \\sim C96A-C98A
 with sigma of 0.04
 C94A-C92 \\sim C92-C94
 with sigma of 0.04
 C202-O201 \\sim C203-O201 \\sim C213-O211 \\sim O211-C212
 with sigma of 0.04
 C213-C211 \\sim C211-C212 \\sim C202-C201 \\sim C203-C201
 with sigma of 0.02
 C202-C203 \\sim C213-C212
 with sigma of 0.04
 C211-C212 \\sim C216-C217
 with sigma of 0.02
 C211-C213 \\sim C216-C218
 with sigma of 0.02
 O211-C212 \\sim O216-C217
 with sigma of 0.04
 O211-C213 \\sim O216-C218
 with sigma of 0.04
 C212-C213 \\sim C217-C218
 with sigma of 0.04
 C34-C35 \\sim C35-C36 \\sim C36-C37 \\sim C37-C38 \\sim C38-C39 \\sim C39-C40
\\sim C40-C41
 with sigma of 0.02
 C38-C40 \\sim C35-C37 \\sim C37-C39 \\sim C39-C41 \\sim C34-C36 \\sim C36-C38
 with sigma of 0.04
 C91-C90 \\sim C90-C89 \\sim C89-C88 \\sim C88-C87 \\sim C87-C86 \\sim C86-C85
\\sim C85-C84
 with sigma of 0.02
 C91-C89 \\sim C89-C87 \\sim C87-C85 \\sim C90-C88 \\sim C88-C86 \\sim C86-C84
 with sigma of 0.04
 C43-C44 \\sim C44-C45 \\sim C45-C46 \\sim C46-C47 \\sim C47-C48 \\sim C48-C49
\\sim C43-C42
 with sigma of 0.02
 C44-C46 \\sim C46-C48 \\sim C43-C45 \\sim C45-C47 \\sim C47-C49 \\sim C42-C44
 with sigma of 0.04
 C96-C97 \\sim C96A-C97A
 with sigma of 0.02
 C97-C98 \\sim C97A-C98A
 with sigma of 0.02
 C95-C97 \\sim C95A-C97A
 with sigma of 0.04
 C99-C98 \\sim C98-C97 \\sim C97-C96 \\sim C96-C95 \\sim C95-C94 \\sim C94-C93
\\sim C93-C92
 with sigma of 0.02
 C99-C97 \\sim C97-C95 \\sim C95-C93 \\sim C98-C96 \\sim C96-C94 \\sim C94-C92
 with sigma of 0.04
 C98-C99 \\sim C98A-C99A
 with sigma of 0.02
 C97-C99 \\sim C97A-C99A
 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(O216)=Sof(C216)=Sof(C217)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C218)=
 Sof(H21D)=Sof(H21E)=Sof(H21F)=1-FVAR(1)
 Sof(O211)=Sof(C211)=Sof(C212)=Sof(H21G)=Sof(H21H)=Sof(H21I)=Sof(C213)=
 Sof(H21J)=Sof(H21K)=Sof(H21L)=FVAR(1)
 Sof(H93C)=Sof(H93D)=Sof(C94A)=Sof(H94C)=Sof(H94D)=Sof(C95A)=Sof(H95C)=
 Sof(H95D)=Sof(C96A)=Sof(H96C)=Sof(H96D)=Sof(C97A)=Sof(H97C)=Sof(H97D)=
 Sof(C98A)=Sof(H98C)=Sof(H98D)=Sof(C99A)=Sof(H99D)=Sof(H99E)=Sof(H99F)=1-FVAR(2)
 Sof(H93A)=Sof(H93B)=Sof(C94)=Sof(H94A)=Sof(H94B)=Sof(C95)=Sof(H95A)=Sof(H95B)=
 Sof(C96)=Sof(H96A)=Sof(H96B)=Sof(C97)=Sof(H97A)=Sof(H97B)=Sof(C98)=Sof(H98A)=
 Sof(H98B)=Sof(C99)=Sof(H99A)=Sof(H99B)=Sof(H99C)=FVAR(2)
7.a Secondary CH2 refined with riding coordinates:
 C65(H65A,H65B), C84(H84A,H84B), C85(H85A,H85B), C86(H86A,H86B), C87(H87A,
 H87B), C88(H88A,H88B), C89(H89A,H89B), C90(H90A,H90B), C92(H92A,H92B),
 C93(H93A,H93B), C93(H93C,H93D), C94(H94A,H94B), C95(H95A,H95B), C96(H96A,H96B),
  C97(H97A,H97B), C98(H98A,H98B), C94A(H94C,H94D), C95A(H95C,H95D), C96A(H96C,
 H96D), C97A(H97C,H97D), C98A(H98C,H98D), C34(H34A,H34B), C35(H35A,H35B),
 C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B),
  C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,
 H46B), C47(H47A,H47B), C48(H48A,H48B)
7.b Me refined with riding coordinates:
 C91(H91A,H91B,H91C), C99(H99A,H99B,H99C), C99A(H99D,H99E,H99F), C41(H41A,H41B,
 H41C), C49(H49A,H49B,H49C), C217(H21A,H21B,H21C), C218(H21D,H21E,H21F),
 C202(H20A,H20B,H20C), C203(H20D,H20E,H20F), C212(H21G,H21H,H21I), C213(H21J,
 H21K,H21L)
7.c Aromatic/amide H refined with riding coordinates:
 C56(H56), C57(H57), C58(H58), C59(H59), C63(H63), C73(H73), C74(H74),
 C76(H76), C77(H77), C79(H79), C80(H80), C82(H82), C83(H83), C6(H6), C7(H7),
 C8(H8), C9(H9), C13(H13), C15(H15), C23(H23), C24(H24), C26(H26), C27(H27),
 C29(H29), C30(H30), C32(H32), C33(H33)
;
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a MITIGEN holder in perfluoroether oil'
_olex2_submission_original_sample_id 'Sample #10:OPN018'
_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 2.519
_oxdiff_exptl_absorpt_empirical_full_min 0.690
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
S51 S 0.21006(17) -0.10303(15) 0.56050(9) 0.0444(7) Uani 1 1 d . U . . .
S52 S 0.36886(17) -0.00380(13) 0.47778(10) 0.0430(7) Uani 1 1 d . U . . .
O51 O 0.0398(5) -0.1300(5) 0.5662(3) 0.063(3) Uani 1 1 d . U . . .
O52 O 0.5728(7) 0.0739(7) 0.7429(5) 0.140(4) Uani 1 1 d D U . . .
O53 O 0.6265(10) -0.3481(6) 0.5697(5) 0.145(5) Uani 1 1 d D U . . .
N51 N 0.1924(9) -0.2447(13) 0.7466(6) 0.178(10) Uani 1 1 d . U . . .
N52 N -0.0707(8) -0.2816(8) 0.7745(4) 0.090(4) Uani 1 1 d . U . . .
C51 C 0.0182(8) -0.1559(6) 0.6035(4) 0.050(3) Uani 1 1 d . U . . .
C52 C 0.0739(7) -0.1762(7) 0.6411(4) 0.049(3) Uani 1 1 d . U . . .
C53 C 0.0156(7) -0.2041(8) 0.6768(4) 0.066(4) Uani 1 1 d . U . . .
C54 C -0.0750(7) -0.1948(7) 0.6598(4) 0.053(3) Uani 1 1 d . U . . .
C55 C -0.0762(7) -0.1665(7) 0.6181(4) 0.052(3) Uani 1 1 d . U . . .
C56 C -0.1496(8) -0.1555(7) 0.5902(5) 0.068(4) Uani 1 1 d . U . . .
H56 H -0.146153 -0.137733 0.560238 0.081 Uiso 1 1 calc R . . . .
C57 C -0.2307(8) -0.1740(7) 0.6119(5) 0.071(4) Uani 1 1 d . U . . .
H57 H -0.284647 -0.168830 0.596184 0.085 Uiso 1 1 calc R . . . .
C58 C -0.2290(8) -0.1986(8) 0.6544(6) 0.085(4) Uani 1 1 d . U . . .
H58 H -0.283569 -0.208552 0.668388 0.102 Uiso 1 1 calc R . . . .
C59 C -0.1580(8) -0.2099(9) 0.6783(5) 0.083(4) Uani 1 1 d . U . . .
H59 H -0.162410 -0.228296 0.708025 0.099 Uiso 1 1 calc R . . . .
C60 C 0.0386(8) -0.2314(8) 0.7159(5) 0.076(4) Uani 1 1 d . U . . .
C61 C 0.1247(10) -0.2419(11) 0.7329(5) 0.102(6) Uani 1 1 d . U . . .
C62 C -0.0258(7) -0.2569(8) 0.7500(4) 0.079(5) Uani 1 1 d . U . . .
C63 C 0.1597(7) -0.1721(6) 0.6420(4) 0.049(3) Uani 1 1 d . U . . .
H63 H 0.184071 -0.192959 0.668223 0.059 Uiso 1 1 calc R . . . .
C64 C 0.2270(7) -0.1429(5) 0.6120(4) 0.045(3) Uani 1 1 d . U . . .
C65 C 0.3155(7) -0.1425(6) 0.6260(4) 0.046(3) Uani 1 1 d . U . . .
H65A H 0.336834 -0.188987 0.628993 0.055 Uiso 1 1 calc R . . . .
H65B H 0.320593 -0.120534 0.656127 0.055 Uiso 1 1 calc R . . . .
C66 C 0.3675(7) -0.1076(6) 0.5935(4) 0.044(2) Uani 1 1 d . U . . .
C67 C 0.3179(7) -0.0851(5) 0.5593(4) 0.042(2) Uani 1 1 d . U . . .
C68 C 0.3762(7) -0.0494(4) 0.5273(4) 0.041(2) Uani 1 1 d . U . . .
C69 C 0.4600(7) -0.0526(5) 0.5459(3) 0.039(2) Uani 1 1 d . U . . .
C70 C 0.4649(7) -0.0928(5) 0.5911(4) 0.043(2) Uani 1 1 d . U . . .
C71 C 0.5194(7) -0.0149(5) 0.5173(4) 0.035(2) Uani 1 1 d . U . . .
C72 C 0.4998(8) -0.0503(6) 0.6300(4) 0.050(2) Uani 1 1 d . U . . .
C73 C 0.5865(9) -0.0463(7) 0.6396(6) 0.083(4) Uani 1 1 d . U . . .
H73 H 0.628559 -0.068728 0.621304 0.100 Uiso 1 1 calc R . . . .
C74 C 0.6128(12) -0.0071(9) 0.6784(7) 0.110(5) Uani 1 1 d . U . . .
H74 H 0.672223 -0.007248 0.687791 0.132 Uiso 1 1 calc R . . . .
C75 C 0.5568(14) 0.0278(10) 0.7003(6) 0.110(5) Uani 1 1 d D U . . .
C76 C 0.4783(14) 0.0302(9) 0.6894(5) 0.096(4) Uani 1 1 d . U . . .
H76 H 0.440288 0.060714 0.704323 0.115 Uiso 1 1 calc R . . . .
C77 C 0.4462(11) -0.0108(7) 0.6562(5) 0.071(4) Uani 1 1 d . U . . .
H77 H 0.384898 -0.011980 0.650967 0.086 Uiso 1 1 calc R . . . .
C78 C 0.5153(7) -0.1568(6) 0.5851(4) 0.043(2) Uani 1 1 d . U . . .
C79 C 0.5447(8) -0.1813(7) 0.5405(4) 0.057(3) Uani 1 1 d . U . . .
H79 H 0.538496 -0.154365 0.514030 0.068 Uiso 1 1 calc R . . . .
C80 C 0.5817(10) -0.2447(8) 0.5377(5) 0.077(4) Uani 1 1 d . U . . .
H80 H 0.599477 -0.261235 0.508767 0.093 Uiso 1 1 calc R . . . .
C81 C 0.5928(11) -0.2823(7) 0.5740(6) 0.085(4) Uani 1 1 d D U . . .
C82 C 0.5636(9) -0.2611(7) 0.6161(5) 0.069(3) Uani 1 1 d . U . . .
H82 H 0.570006 -0.289498 0.641860 0.082 Uiso 1 1 calc R . . . .
C83 C 0.5249(8) -0.1987(6) 0.6215(4) 0.051(3) Uani 1 1 d . U . . .
H83 H 0.505001 -0.185079 0.650698 0.062 Uiso 1 1 calc R . . . .
C84 C 0.6393(14) 0.0668(10) 0.7580(7) 0.189(8) Uani 1 1 d D U . . .
H84A H 0.682224 0.077803 0.733927 0.227 Uiso 1 1 calc R . . . .
H84B H 0.645690 0.018408 0.764385 0.227 Uiso 1 1 calc R . . . .
C85 C 0.6679(11) 0.1032(9) 0.8005(6) 0.147(6) Uani 1 1 d D U . . .
H85A H 0.713937 0.073526 0.812883 0.176 Uiso 1 1 calc R . . . .
H85B H 0.699830 0.142186 0.788000 0.176 Uiso 1 1 calc R . . . .
C86 C 0.6283(11) 0.1301(10) 0.8412(5) 0.150(6) Uani 1 1 d D U . . .
H86A H 0.586969 0.096364 0.853172 0.180 Uiso 1 1 calc R . . . .
H86B H 0.593400 0.169711 0.832273 0.180 Uiso 1 1 calc R . . . .
C87 C 0.6880(11) 0.1505(7) 0.8795(5) 0.133(5) Uani 1 1 d D U . . .
H87A H 0.728321 0.184571 0.866888 0.159 Uiso 1 1 calc R . . . .
H87B H 0.724151 0.110940 0.886899 0.159 Uiso 1 1 calc R . . . .
C88 C 0.6546(9) 0.1777(9) 0.9241(5) 0.138(5) Uani 1 1 d D U . . .
H88A H 0.615155 0.215724 0.917579 0.166 Uiso 1 1 calc R . . . .
H88B H 0.619310 0.142546 0.939153 0.166 Uiso 1 1 calc R . . . .
C89 C 0.7233(10) 0.2006(9) 0.9567(5) 0.128(5) Uani 1 1 d D U . . .
H89A H 0.763754 0.231504 0.940893 0.153 Uiso 1 1 calc R . . . .
H89B H 0.757620 0.161599 0.967278 0.153 Uiso 1 1 calc R . . . .
C90 C 0.6833(10) 0.2362(8) 0.9981(5) 0.131(5) Uani 1 1 d D U . . .
H90A H 0.730880 0.253167 1.017905 0.157 Uiso 1 1 calc R . . . .
H90B H 0.648544 0.274961 0.987576 0.157 Uiso 1 1 calc R . . . .
C91 C 0.6254(17) 0.1899(14) 1.0254(10) 0.217(12) Uani 1 1 d D U . . .
H91A H 0.600945 0.214059 1.051469 0.325 Uiso 1 1 calc R . . . .
H91B H 0.577659 0.173618 1.005978 0.325 Uiso 1 1 calc R . . . .
H91C H 0.659934 0.151840 1.036285 0.325 Uiso 1 1 calc R . . . .
C92 C 0.6226(15) -0.3803(8) 0.5377(7) 0.203(8) Uani 1 1 d D U . . .
H92A H 0.668478 -0.363749 0.516691 0.243 Uiso 1 1 calc R . . . .
H92B H 0.565723 -0.370181 0.523118 0.243 Uiso 1 1 calc R . . . .
C93 C 0.6310(16) -0.4561(8) 0.5386(9) 0.248(11) Uani 1 1 d D U . . .
H93A H 0.687474 -0.467395 0.524006 0.298 Uiso 0.467(19) 1 calc R . P A 1
H93B H 0.584403 -0.474160 0.518647 0.298 Uiso 0.467(19) 1 calc R . P A 1
H93C H 0.680729 -0.467804 0.558728 0.298 Uiso 0.533(19) 1 calc R . P A 2
H93D H 0.646109 -0.471387 0.507494 0.298 Uiso 0.533(19) 1 calc R . P A 2
C94 C 0.627(2) -0.4952(18) 0.5834(12) 0.290(15) Uani 0.467(19) 1 d D U P A 1
H94A H 0.664055 -0.471878 0.605978 0.348 Uiso 0.467(19) 1 calc R . P A 1
H94B H 0.653023 -0.539771 0.578122 0.348 Uiso 0.467(19) 1 calc R . P A 1
C95 C 0.536(3) -0.505(3) 0.6048(19) 0.316(16) Uani 0.467(19) 1 d D U P A 1
H95A H 0.543517 -0.500464 0.638166 0.380 Uiso 0.467(19) 1 calc R . P A 1
H95B H 0.499284 -0.467653 0.594586 0.380 Uiso 0.467(19) 1 calc R . P A 1
C96 C 0.483(4) -0.569(4) 0.5972(17) 0.284(15) Uani 0.467(19) 1 d D U P A 1
H96A H 0.511928 -0.595531 0.573015 0.341 Uiso 0.467(19) 1 calc R . P A 1
H96B H 0.424554 -0.556009 0.585503 0.341 Uiso 0.467(19) 1 calc R . P A 1
C97 C 0.469(6) -0.615(3) 0.6386(17) 0.278(16) Uani 0.467(19) 1 d D U P A 1
H97A H 0.505124 -0.655395 0.634272 0.333 Uiso 0.467(19) 1 calc R . P A 1
H97B H 0.407230 -0.628719 0.639251 0.333 Uiso 0.467(19) 1 calc R . P A 1
C98 C 0.492(4) -0.585(4) 0.6853(17) 0.28(2) Uani 0.467(19) 1 d D U P A 1
H98A H 0.549605 -0.602578 0.694845 0.339 Uiso 0.467(19) 1 calc R . P A 1
H98B H 0.498668 -0.535765 0.681596 0.339 Uiso 0.467(19) 1 calc R . P A 1
C99 C 0.427(2) -0.5974(13) 0.7238(17) 0.27(3) Uani 0.467(19) 1 d D U P A 1
H99A H 0.447691 -0.576094 0.751799 0.405 Uiso 0.467(19) 1 calc R . P A 1
H99B H 0.369708 -0.578561 0.715421 0.405 Uiso 0.467(19) 1 calc R . P A 1
H99C H 0.420811 -0.645592 0.728713 0.405 Uiso 0.467(19) 1 calc R . P A 1
C94A C 0.5495(19) -0.4963(17) 0.555(3) 0.297(14) Uani 0.533(19) 1 d D U P A 2
H94C H 0.547456 -0.537746 0.536455 0.356 Uiso 0.533(19) 1 calc R . P A 2
H94D H 0.561061 -0.510135 0.586746 0.356 Uiso 0.533(19) 1 calc R . P A 2
C95A C 0.4573(18) -0.4661(13) 0.5540(11) 0.339(18) Uani 0.533(19) 1 d D U P A 2
H95C H 0.456855 -0.431795 0.529654 0.406 Uiso 0.533(19) 1 calc R . P A 2
H95D H 0.448926 -0.442330 0.583215 0.406 Uiso 0.533(19) 1 calc R . P A 2
C96A C 0.376(2) -0.5105(19) 0.5466(14) 0.333(18) Uani 0.533(19) 1 d D U P A 2
H96C H 0.323696 -0.484047 0.554875 0.400 Uiso 0.533(19) 1 calc R . P A 2
H96D H 0.371780 -0.520785 0.513664 0.400 Uiso 0.533(19) 1 calc R . P A 2
C97A C 0.372(4) -0.577(3) 0.5728(11) 0.302(16) Uani 0.533(19) 1 d D U P A 2
H97C H 0.361924 -0.612815 0.550434 0.363 Uiso 0.533(19) 1 calc R . P A 2
H97D H 0.320451 -0.575061 0.593106 0.363 Uiso 0.533(19) 1 calc R . P A 2
C98A C 0.452(4) -0.596(3) 0.6020(15) 0.277(15) Uani 0.533(19) 1 d D U P A 2
H98C H 0.459829 -0.645211 0.599213 0.333 Uiso 0.533(19) 1 calc R . P A 2
H98D H 0.504185 -0.574962 0.588340 0.333 Uiso 0.533(19) 1 calc R . P A 2
C99A C 0.451(4) -0.579(4) 0.6530(17) 0.260(19) Uani 0.533(19) 1 d D U P A 2
H99D H 0.505109 -0.594194 0.667196 0.389 Uiso 0.533(19) 1 calc R . P A 2
H99E H 0.445340 -0.530365 0.656669 0.389 Uiso 0.533(19) 1 calc R . P A 2
H99F H 0.400776 -0.600944 0.667593 0.389 Uiso 0.533(19) 1 calc R . P A 2
S1 S 0.28999(17) 0.10288(15) 0.56124(10) 0.0473(8) Uani 1 1 d . U . . .
S2 S 0.13096(17) 0.00338(14) 0.47818(9) 0.0418(7) Uani 1 1 d . U . . .
O1 O 0.4593(5) 0.1300(5) 0.5668(2) 0.053(2) Uani 1 1 d . U . . .
O2 O -0.1119(11) -0.0606(6) 0.7323(4) 0.190(6) Uani 1 1 d D U . . .
O3 O -0.1265(11) 0.3439(5) 0.5676(5) 0.136(5) Uani 1 1 d D U . . .
N1 N 0.3071(8) 0.2470(11) 0.7476(5) 0.149(8) Uani 1 1 d . U . . .
N2 N 0.5720(8) 0.2817(9) 0.7747(5) 0.106(5) Uani 1 1 d . U . . .
C1 C 0.4837(7) 0.1528(6) 0.6017(4) 0.044(3) Uani 1 1 d . U . . .
C2 C 0.4289(7) 0.1776(7) 0.6405(4) 0.050(3) Uani 1 1 d . U . . .
C3 C 0.4841(7) 0.2032(6) 0.6751(4) 0.044(2) Uani 1 1 d . U . . .
C4 C 0.5772(7) 0.1972(7) 0.6593(4) 0.056(3) Uani 1 1 d . U . . .
C5 C 0.5730(7) 0.1677(6) 0.6148(4) 0.042(2) Uani 1 1 d . U . . .
C6 C 0.6511(7) 0.1560(5) 0.5927(3) 0.046(3) Uani 1 1 d . U . . .
H6 H 0.649799 0.136303 0.563261 0.055 Uiso 1 1 calc R . . . .
C7 C 0.7274(8) 0.1709(7) 0.6107(4) 0.062(4) Uani 1 1 d . U . . .
H7 H 0.778964 0.163082 0.593439 0.074 Uiso 1 1 calc R . . . .
C8 C 0.7352(8) 0.1984(8) 0.6555(4) 0.071(4) Uani 1 1 d . U . . .
H8 H 0.790628 0.207868 0.668623 0.085 Uiso 1 1 calc R . . . .
C9 C 0.6556(7) 0.2110(7) 0.6795(4) 0.066(4) Uani 1 1 d . U . . .
H9 H 0.657190 0.229022 0.709420 0.079 Uiso 1 1 calc R . . . .
C10 C 0.4651(8) 0.2315(7) 0.7181(5) 0.066(4) Uani 1 1 d . U . . .
C11 C 0.3771(9) 0.2370(11) 0.7333(5) 0.101(6) Uani 1 1 d . U . . .
C12 C 0.5239(9) 0.2603(9) 0.7478(5) 0.084(5) Uani 1 1 d . U . . .
C13 C 0.3344(7) 0.1705(6) 0.6422(4) 0.052(3) Uani 1 1 d . U . . .
H13 H 0.309325 0.189393 0.668880 0.062 Uiso 1 1 calc R . . . .
C14 C 0.2749(7) 0.1433(7) 0.6143(4) 0.049(3) Uani 1 1 d . U . . .
C15 C 0.1858(7) 0.1423(6) 0.6259(4) 0.049(3) Uani 1 1 d . U . . .
H15 H 0.163349 0.162833 0.652697 0.058 Uiso 1 1 calc R . . . .
C16 C 0.1355(7) 0.1100(5) 0.5959(4) 0.042(2) Uani 1 1 d . U . . .
C17 C 0.1795(6) 0.0834(6) 0.5569(3) 0.040(2) Uani 1 1 d . U . . .
C18 C 0.1220(7) 0.0481(6) 0.5280(3) 0.044(2) Uani 1 1 d . U . . .
C19 C 0.0378(7) 0.0499(6) 0.5465(4) 0.043(2) Uani 1 1 d . U . . .
C20 C 0.0344(7) 0.0911(6) 0.5886(4) 0.044(2) Uani 1 1 d . U . . .
C21 C -0.0197(6) 0.0135(6) 0.5210(4) 0.039(2) Uani 1 1 d . U . . .
C22 C 0.0012(8) 0.0498(7) 0.6279(4) 0.053(3) Uani 1 1 d . U . . .
C23 C 0.0550(11) 0.0103(7) 0.6567(5) 0.074(4) Uani 1 1 d . U . . .
H23 H 0.116137 0.008439 0.651109 0.088 Uiso 1 1 calc R . . . .
C24 C 0.0201(14) -0.0259(10) 0.6930(6) 0.110(5) Uani 1 1 d . U . . .
H24 H 0.058256 -0.049376 0.712962 0.132 Uiso 1 1 calc R . . . .
C25 C -0.0706(14) -0.0282(10) 0.7006(6) 0.120(5) Uani 1 1 d D U . . .
C26 C -0.1262(14) 0.0089(9) 0.6689(7) 0.119(5) Uani 1 1 d . U . . .
H26 H -0.188083 0.004870 0.670622 0.143 Uiso 1 1 calc R . . . .
C27 C -0.0898(10) 0.0487(8) 0.6374(6) 0.098(5) Uani 1 1 d . U . . .
H27 H -0.126886 0.077756 0.620570 0.117 Uiso 1 1 calc R . . . .
C28 C -0.0140(7) 0.1593(6) 0.5826(5) 0.052(3) Uani 1 1 d . U . . .
C29 C -0.0444(8) 0.1790(7) 0.5429(5) 0.062(3) Uani 1 1 d . U . . .
H29 H -0.038922 0.149898 0.517513 0.074 Uiso 1 1 calc R . . . .
C30 C -0.0838(10) 0.2398(7) 0.5367(6) 0.080(4) Uani 1 1 d . U . . .
H30 H -0.108176 0.251044 0.507902 0.096 Uiso 1 1 calc R . . . .
C31 C -0.0882(10) 0.2865(6) 0.5738(6) 0.079(4) Uani 1 1 d D U . . .
C32 C -0.0598(9) 0.2645(7) 0.6169(6) 0.068(3) Uani 1 1 d . U . . .
H32 H -0.065406 0.292573 0.642855 0.082 Uiso 1 1 calc R . . . .
C33 C -0.0240(9) 0.2022(6) 0.6208(6) 0.062(3) Uani 1 1 d . U . . .
H33 H -0.005196 0.187203 0.649910 0.075 Uiso 1 1 calc R . . . .
C34 C -0.1680(15) -0.0739(11) 0.7524(7) 0.221(9) Uani 1 1 d D U . . .
H34A H -0.210759 -0.089159 0.729283 0.265 Uiso 1 1 calc R . . . .
H34B H -0.190304 -0.030124 0.763050 0.265 Uiso 1 1 calc R . . . .
C35 C -0.1844(16) -0.1175(11) 0.7906(5) 0.223(10) Uani 1 1 d D U . . .
H35A H -0.248270 -0.125743 0.790889 0.268 Uiso 1 1 calc R . . . .
H35B H -0.156406 -0.160691 0.783040 0.268 Uiso 1 1 calc R . . . .
C36 C -0.161(2) -0.1031(12) 0.8356(6) 0.249(11) Uani 1 1 d D U . . .
H36A H -0.186276 -0.059392 0.844257 0.298 Uiso 1 1 calc R . . . .
H36B H -0.096421 -0.099049 0.837393 0.298 Uiso 1 1 calc R . . . .
C37 C -0.191(2) -0.1548(12) 0.8692(6) 0.215(10) Uani 1 1 d D U . . .
H37A H -0.255158 -0.154131 0.871654 0.258 Uiso 1 1 calc R . . . .
H37B H -0.172414 -0.199795 0.858771 0.258 Uiso 1 1 calc R . . . .
C38 C -0.1516(19) -0.1402(12) 0.9131(6) 0.216(10) Uani 1 1 d D U . . .
H38A H -0.175094 -0.097038 0.924153 0.259 Uiso 1 1 calc R . . . .
H38B H -0.087712 -0.134610 0.908904 0.259 Uiso 1 1 calc R . . . .
C39 C -0.1662(18) -0.1911(10) 0.9488(6) 0.201(9) Uani 1 1 d D U . . .
H39A H -0.229539 -0.198863 0.953353 0.241 Uiso 1 1 calc R . . . .
H39B H -0.138213 -0.233930 0.940207 0.241 Uiso 1 1 calc R . . . .
C40 C -0.1262(16) -0.1640(11) 0.9907(5) 0.195(9) Uani 1 1 d D U . . .
H40A H -0.064112 -0.153329 0.984306 0.235 Uiso 1 1 calc R . . . .
H40B H -0.156103 -0.121768 0.998680 0.235 Uiso 1 1 calc R . . . .
C41 C -0.1300(15) -0.2078(10) 1.0288(6) 0.168(9) Uani 1 1 d D U . . .
H41A H -0.102207 -0.186398 1.055181 0.252 Uiso 1 1 calc R . . . .
H41B H -0.191203 -0.217806 1.036014 0.252 Uiso 1 1 calc R . . . .
H41C H -0.099070 -0.249415 1.021617 0.252 Uiso 1 1 calc R . . . .
C42 C -0.1327(14) 0.3917(7) 0.5909(7) 0.183(8) Uani 1 1 d D U . . .
H42A H -0.074416 0.403429 0.603211 0.219 Uiso 1 1 calc R . . . .
H42B H -0.171694 0.381620 0.616959 0.219 Uiso 1 1 calc R . . . .
C43 C -0.1714(15) 0.4548(7) 0.5631(10) 0.242(11) Uani 1 1 d D U . . .
H43A H -0.211438 0.481611 0.582358 0.291 Uiso 1 1 calc R . . . .
H43B H -0.202958 0.440193 0.535359 0.291 Uiso 1 1 calc R . . . .
C44 C -0.084(2) 0.4965(14) 0.5503(12) 0.333(14) Uani 1 1 d D U . . .
H44A H -0.034523 0.465160 0.547394 0.400 Uiso 1 1 calc R . . . .
H44B H -0.092891 0.518426 0.520352 0.400 Uiso 1 1 calc R . . . .
C45 C -0.061(2) 0.5523(13) 0.5877(13) 0.358(16) Uani 1 1 d D U . . .
H45A H -0.069317 0.534108 0.618848 0.430 Uiso 1 1 calc R . . . .
H45B H -0.099445 0.591703 0.584019 0.430 Uiso 1 1 calc R . . . .
C46 C 0.040(2) 0.573(2) 0.5800(12) 0.381(17) Uani 1 1 d D U . . .
H46A H 0.066436 0.546161 0.555340 0.458 Uiso 1 1 calc R . . . .
H46B H 0.044848 0.620975 0.572363 0.458 Uiso 1 1 calc R . . . .
C47 C 0.084(3) 0.5571(18) 0.6279(13) 0.358(17) Uani 1 1 d D U . . .
H47A H 0.148840 0.556055 0.625208 0.429 Uiso 1 1 calc R . . . .
H47B H 0.063675 0.513867 0.640297 0.429 Uiso 1 1 calc R . . . .
C48 C 0.053(4) 0.6186(15) 0.6592(15) 0.342(18) Uani 1 1 d D U . . .
H48A H 0.097049 0.654443 0.660516 0.411 Uiso 1 1 calc R . . . .
H48B H -0.003654 0.637377 0.648381 0.411 Uiso 1 1 calc R . . . .
C49 C 0.042(3) 0.5818(19) 0.7075(15) 0.34(2) Uani 1 1 d D U . . .
H49A H 0.022199 0.614141 0.730457 0.514 Uiso 1 1 calc R . . . .
H49B H -0.001587 0.545905 0.704835 0.514 Uiso 1 1 calc R . . . .
H49C H 0.098127 0.562803 0.716851 0.514 Uiso 1 1 calc R . . . .
O216 O 0.216(3) -0.090(2) 0.8235(16) 0.223(15) Uani 0.43(2) 1 d D U P B 2
C216 C 0.295(3) -0.075(3) 0.8071(16) 0.203(14) Uani 0.43(2) 1 d D U P B 2
C217 C 0.307(3) -0.0705(18) 0.7568(16) 0.175(16) Uani 0.43(2) 1 d D U P B 2
H21A H 0.368255 -0.059080 0.750162 0.263 Uiso 0.43(2) 1 calc R . P B 2
H21B H 0.292996 -0.113624 0.742786 0.263 Uiso 0.43(2) 1 calc R . P B 2
H21C H 0.268685 -0.035866 0.744315 0.263 Uiso 0.43(2) 1 calc R . P B 2
C218 C 0.374(3) -0.096(3) 0.833(2) 0.27(2) Uani 0.43(2) 1 d D U P B 2
H21D H 0.426729 -0.081846 0.817291 0.399 Uiso 0.43(2) 1 calc R . P B 2
H21E H 0.372602 -0.076141 0.863846 0.399 Uiso 0.43(2) 1 calc R . P B 2
H21F H 0.374201 -0.145173 0.836303 0.399 Uiso 0.43(2) 1 calc R . P B 2
O201 O 0.3565(19) 0.087(2) 0.7870(8) 0.337(17) Uani 1 1 d D U . . .
C201 C 0.270(2) 0.091(3) 0.7865(7) 0.331(18) Uani 1 1 d D U . . .
C202 C 0.217(2) 0.0946(14) 0.7438(7) 0.34(2) Uani 1 1 d D U . . .
H20A H 0.154873 0.097123 0.751624 0.516 Uiso 1 1 calc R . . . .
H20B H 0.233933 0.134529 0.726544 0.516 Uiso 1 1 calc R . . . .
H20C H 0.227842 0.054710 0.725272 0.516 Uiso 1 1 calc R . . . .
C203 C 0.222(2) 0.095(3) 0.8313(8) 0.39(2) Uani 1 1 d D U . . .
H20D H 0.158878 0.097845 0.825544 0.582 Uiso 1 1 calc R . . . .
H20E H 0.234798 0.055599 0.849658 0.582 Uiso 1 1 calc R . . . .
H20F H 0.240958 0.135386 0.847722 0.582 Uiso 1 1 calc R . . . .
O211 O 0.1387(14) -0.0891(17) 0.7860(11) 0.197(13) Uani 0.57(2) 1 d D U P B 1
C211 C 0.2223(19) -0.1004(19) 0.7853(10) 0.160(11) Uani 0.57(2) 1 d D U P B 1
C212 C 0.272(2) -0.0853(13) 0.7424(10) 0.143(12) Uani 0.57(2) 1 d D U P B 1
H21G H 0.333785 -0.096202 0.746794 0.214 Uiso 0.57(2) 1 calc R . P B 1
H21H H 0.248162 -0.112184 0.717336 0.214 Uiso 0.57(2) 1 calc R . P B 1
H21I H 0.265933 -0.037769 0.735056 0.214 Uiso 0.57(2) 1 calc R . P B 1
C213 C 0.279(2) -0.1204(17) 0.8247(10) 0.202(14) Uani 0.57(2) 1 d D U P B 1
H21J H 0.339638 -0.125497 0.814258 0.303 Uiso 0.57(2) 1 calc R . P B 1
H21K H 0.276440 -0.085896 0.848364 0.303 Uiso 0.57(2) 1 calc R . P B 1
H21L H 0.258273 -0.162946 0.837216 0.303 Uiso 0.57(2) 1 calc R . P B 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C67 S51 C64 88.3(5) . .
C68 S52 C71 88.9(5) . 3_656
C84 O52 C75 112.5(13) . .
C92 O53 C81 125.4(16) . .
O51 C51 C52 128.6(10) . .
O51 C51 C55 123.5(11) . .
C52 C51 C55 107.7(9) . .
C51 C52 C53 106.8(10) . .
C63 C52 C51 125.8(10) . .
C63 C52 C53 127.4(11) . .
C54 C53 C52 106.1(10) . .
C60 C53 C52 127.6(11) . .
C60 C53 C54 126.3(10) . .
C55 C54 C53 111.6(9) . .
C55 C54 C59 115.2(12) . .
C59 C54 C53 133.1(11) . .
C54 C55 C51 107.6(11) . .
C54 C55 C56 127.1(11) . .
C56 C55 C51 125.0(11) . .
C55 C56 H56 123.5 . .
C55 C56 C57 113.0(12) . .
C57 C56 H56 123.5 . .
C56 C57 H57 120.4 . .
C58 C57 C56 119.2(13) . .
C58 C57 H57 120.4 . .
C57 C58 H58 117.5 . .
C59 C58 C57 125.1(12) . .
C59 C58 H58 117.5 . .
C54 C59 H59 119.9 . .
C58 C59 C54 120.2(12) . .
C58 C59 H59 119.9 . .
C53 C60 C61 127.7(10) . .
C53 C60 C62 123.3(11) . .
C61 C60 C62 109.0(10) . .
N51 C61 C60 175(3) . .
N52 C62 C60 173.5(18) . .
C52 C63 H63 112.5 . .
C52 C63 C64 135.1(11) . .
C64 C63 H63 112.5 . .
C63 C64 S51 126.8(9) . .
C65 C64 S51 113.2(8) . .
C65 C64 C63 119.8(10) . .
C64 C65 H65A 109.6 . .
C64 C65 H65B 109.6 . .
C64 C65 C66 110.1(10) . .
H65A C65 H65B 108.2 . .
C66 C65 H65A 109.6 . .
C66 C65 H65B 109.6 . .
C65 C66 C70 132.4(11) . .
C67 C66 C65 110.5(10) . .
C67 C66 C70 117.1(9) . .
C66 C67 S51 117.8(8) . .
C66 C67 C68 107.3(9) . .
C68 C67 S51 134.9(9) . .
C67 C68 S52 138.9(9) . .
C69 C68 S52 114.5(8) . .
C69 C68 C67 106.5(9) . .
C68 C69 C70 113.7(9) . .
C68 C69 C71 109.0(9) . .
C71 C69 C70 137.3(10) . .
C66 C70 C69 95.4(9) . .
C66 C70 C72 114.8(9) . .
C72 C70 C69 111.5(9) . .
C78 C70 C66 109.9(9) . .
C78 C70 C69 111.5(8) . .
C78 C70 C72 112.6(10) . .
C69 C71 S52 132.4(9) . 3_656
C71 C71 S52 113.9(10) 3_656 3_656
C71 C71 C69 113.6(12) 3_656 .
C73 C72 C70 122.2(12) . .
C73 C72 C77 115.6(14) . .
C77 C72 C70 122.1(13) . .
C72 C73 H73 121.0 . .
C72 C73 C74 118.0(14) . .
C74 C73 H73 121.0 . .
C73 C74 H74 119.7 . .
C75 C74 C73 120.6(16) . .
C75 C74 H74 119.7 . .
C74 C75 O52 128.0(17) . .
C76 C75 O52 109.4(18) . .
C76 C75 C74 122.5(18) . .
C75 C76 H76 119.7 . .
C75 C76 C77 120.5(17) . .
C77 C76 H76 119.7 . .
C72 C77 H77 119.0 . .
C76 C77 C72 122.1(17) . .
C76 C77 H77 119.0 . .
C79 C78 C70 123.0(10) . .
C83 C78 C70 119.1(9) . .
C83 C78 C79 117.3(11) . .
C78 C79 H79 120.6 . .
C80 C79 C78 118.8(11) . .
C80 C79 H79 120.6 . .
C79 C80 H80 119.2 . .
C81 C80 C79 121.7(12) . .
C81 C80 H80 119.2 . .
C80 C81 O53 120.2(14) . .
C80 C81 C82 120.5(12) . .
C82 C81 O53 118.9(15) . .
C81 C82 H82 119.5 . .
C81 C82 C83 120.9(13) . .
C83 C82 H82 119.5 . .
C78 C83 C82 120.6(12) . .
C78 C83 H83 119.7 . .
C82 C83 H83 119.7 . .
O52 C84 H84A 106.8 . .
O52 C84 H84B 106.8 . .
O52 C84 C85 122.1(17) . .
H84A C84 H84B 106.7 . .
C85 C84 H84A 106.8 . .
C85 C84 H84B 106.8 . .
C84 C85 H85A 102.6 . .
C84 C85 H85B 102.6 . .
H85A C85 H85B 105.0 . .
C86 C85 C84 137.9(15) . .
C86 C85 H85A 102.6 . .
C86 C85 H85B 102.6 . .
C85 C86 H86A 107.9 . .
C85 C86 H86B 107.9 . .
C85 C86 C87 117.7(13) . .
H86A C86 H86B 107.2 . .
C87 C86 H86A 107.9 . .
C87 C86 H86B 107.9 . .
C86 C87 H87A 106.6 . .
C86 C87 H87B 106.6 . .
C86 C87 C88 122.8(14) . .
H87A C87 H87B 106.6 . .
C88 C87 H87A 106.6 . .
C88 C87 H87B 106.6 . .
C87 C88 H88A 108.4 . .
C87 C88 H88B 108.4 . .
H88A C88 H88B 107.5 . .
C89 C88 C87 115.5(12) . .
C89 C88 H88A 108.4 . .
C89 C88 H88B 108.4 . .
C88 C89 H89A 109.3 . .
C88 C89 H89B 109.3 . .
C88 C89 C90 111.7(12) . .
H89A C89 H89B 107.9 . .
C90 C89 H89A 109.3 . .
C90 C89 H89B 109.3 . .
C89 C90 H90A 109.3 . .
C89 C90 H90B 109.3 . .
H90A C90 H90B 108.0 . .
C91 C90 C89 111.5(15) . .
C91 C90 H90A 109.3 . .
C91 C90 H90B 109.3 . .
C90 C91 H91A 109.5 . .
C90 C91 H91B 109.5 . .
C90 C91 H91C 109.5 . .
H91A C91 H91B 109.5 . .
H91A C91 H91C 109.5 . .
H91B C91 H91C 109.5 . .
O53 C92 H92A 106.6 . .
O53 C92 H92B 106.6 . .
O53 C92 C93 123.0(16) . .
H92A C92 H92B 106.5 . .
C93 C92 H92A 106.6 . .
C93 C92 H92B 106.6 . .
C92 C93 H93A 107.0 . .
C92 C93 H93B 107.0 . .
C92 C93 H93C 108.1 . .
C92 C93 H93D 108.1 . .
C92 C93 C94 121.4(19) . .
C92 C93 C94A 116.9(16) . .
H93A C93 H93B 106.7 . .
H93C C93 H93D 107.3 . .
C94 C93 H93A 107.0 . .
C94 C93 H93B 107.0 . .
C94A C93 H93C 108.1 . .
C94A C93 H93D 108.1 . .
C93 C94 H94A 108.0 . .
C93 C94 H94B 108.0 . .
C93 C94 C95 117(2) . .
H94A C94 H94B 107.2 . .
C95 C94 H94A 108.0 . .
C95 C94 H94B 108.0 . .
C94 C95 H95A 106.8 . .
C94 C95 H95B 106.8 . .
H95A C95 H95B 106.6 . .
C96 C95 C94 122(3) . .
C96 C95 H95A 106.8 . .
C96 C95 H95B 106.8 . .
C95 C96 H96A 108.1 . .
C95 C96 H96B 108.1 . .
C95 C96 C97 117(2) . .
H96A C96 H96B 107.3 . .
C97 C96 H96A 108.1 . .
C97 C96 H96B 108.1 . .
C96 C97 H97A 108.2 . .
C96 C97 H97B 108.2 . .
C96 C97 C98 116(2) . .
H97A C97 H97B 107.4 . .
C98 C97 H97A 108.2 . .
C98 C97 H97B 108.2 . .
C97 C98 H98A 108.2 . .
C97 C98 H98B 108.2 . .
H98A C98 H98B 107.3 . .
C99 C98 C97 116(2) . .
C99 C98 H98A 108.2 . .
C99 C98 H98B 108.2 . .
C98 C99 H99A 109.5 . .
C98 C99 H99B 109.5 . .
C98 C99 H99C 109.5 . .
H99A C99 H99B 109.5 . .
H99A C99 H99C 109.5 . .
H99B C99 H99C 109.5 . .
C93 C94A H94C 106.9 . .
C93 C94A H94D 106.9 . .
H94C C94A H94D 106.7 . .
C95A C94A C93 122(2) . .
C95A C94A H94C 106.9 . .
C95A C94A H94D 106.9 . .
C94A C95A H95C 107.1 . .
C94A C95A H95D 107.1 . .
C94A C95A C96A 121.1(19) . .
H95C C95A H95D 106.8 . .
C96A C95A H95C 107.1 . .
C96A C95A H95D 107.1 . .
C95A C96A H96C 108.0 . .
C95A C96A H96D 108.0 . .
H96C C96A H96D 107.2 . .
C97A C96A C95A 117.3(19) . .
C97A C96A H96C 108.0 . .
C97A C96A H96D 108.0 . .
C96A C97A H97C 107.8 . .
C96A C97A H97D 107.8 . .
C96A C97A C98A 118(2) . .
H97C C97A H97D 107.2 . .
C98A C97A H97C 107.8 . .
C98A C97A H97D 107.8 . .
C97A C98A H98C 107.8 . .
C97A C98A H98D 107.8 . .
H98C C98A H98D 107.1 . .
C99A C98A C97A 118(2) . .
C99A C98A H98C 107.7 . .
C99A C98A H98D 107.7 . .
C98A C99A H99D 109.5 . .
C98A C99A H99E 109.5 . .
C98A C99A H99F 109.5 . .
H99D C99A H99E 109.5 . .
H99D C99A H99F 109.5 . .
H99E C99A H99F 109.5 . .
C17 S1 C14 92.3(5) . .
C18 S2 C21 90.7(5) . 3_556
C34 O2 C25 155(2) . .
C42 O3 C31 132.3(17) . .
O1 C1 C2 127.6(11) . .
O1 C1 C5 127.3(10) . .
C5 C1 C2 104.9(10) . .
C3 C2 C1 109.4(9) . .
C3 C2 C13 127.0(10) . .
C13 C2 C1 123.4(11) . .
C2 C3 C4 108.3(9) . .
C10 C3 C2 131.6(11) . .
C10 C3 C4 120.2(11) . .
C5 C4 C3 105.8(10) . .
C9 C4 C3 133.0(9) . .
C9 C4 C5 121.2(9) . .
C4 C5 C1 111.6(9) . .
C6 C5 C1 131.1(10) . .
C6 C5 C4 117.3(10) . .
C5 C6 H6 118.6 . .
C7 C6 C5 122.8(9) . .
C7 C6 H6 118.6 . .
C6 C7 H7 119.0 . .
C6 C7 C8 122.1(10) . .
C8 C7 H7 119.0 . .
C7 C8 H8 121.6 . .
C7 C8 C9 116.7(11) . .
C9 C8 H8 121.6 . .
C4 C9 C8 119.9(10) . .
C4 C9 H9 120.0 . .
C8 C9 H9 120.0 . .
C3 C10 C11 120.4(12) . .
C12 C10 C3 126.8(11) . .
C12 C10 C11 112.7(10) . .
N1 C11 C10 173.8(19) . .
N2 C12 C10 175.9(19) . .
C2 C13 H13 113.0 . .
C14 C13 C2 134.0(9) . .
C14 C13 H13 113.0 . .
C13 C14 S1 129.4(8) . .
C13 C14 C15 121.1(10) . .
C15 C14 S1 109.5(9) . .
C14 C15 H15 123.0 . .
C16 C15 C14 113.9(10) . .
C16 C15 H15 123.0 . .
C15 C16 C17 115.8(9) . .
C15 C16 C20 139.1(9) . .
C17 C16 C20 105.1(9) . .
C16 C17 S1 108.4(8) . .
C18 C17 S1 139.6(8) . .
C18 C17 C16 111.9(9) . .
C17 C18 S2 136.2(8) . .
C19 C18 S2 114.6(9) . .
C19 C18 C17 109.2(9) . .
C18 C19 C20 111.6(10) . .
C21 C19 C18 111.7(10) . .
C21 C19 C20 136.7(9) . .
C19 C20 C16 101.9(8) . .
C19 C20 C22 110.1(10) . .
C19 C20 C28 114.0(10) . .
C22 C20 C16 110.6(10) . .
C22 C20 C28 114.0(9) . .
C28 C20 C16 105.4(9) . .
C19 C21 S2 136.9(9) . 3_556
C19 C21 C21 112.9(10) . 3_556
C21 C21 S2 109.9(11) 3_556 3_556
C23 C22 C20 124.5(11) . .
C27 C22 C20 119.2(13) . .
C27 C22 C23 116.3(13) . .
C22 C23 H23 119.2 . .
C24 C23 C22 121.5(16) . .
C24 C23 H23 119.2 . .
C23 C24 H24 119.5 . .
C23 C24 C25 121.0(19) . .
C25 C24 H24 119.5 . .
O2 C25 C24 128(2) . .
O2 C25 C26 115.3(18) . .
C24 C25 C26 117.2(12) . .
C25 C26 H26 120.1 . .
C27 C26 C25 119.9(17) . .
C27 C26 H26 120.1 . .
C22 C27 H27 118.3 . .
C26 C27 C22 123.5(18) . .
C26 C27 H27 118.3 . .
C29 C28 C20 122.1(12) . .
C29 C28 C33 118.6(13) . .
C33 C28 C20 119.3(12) . .
C28 C29 H29 118.6 . .
C28 C29 C30 122.7(14) . .
C30 C29 H29 118.6 . .
C29 C30 H30 120.1 . .
C29 C30 C31 119.9(15) . .
C31 C30 H30 120.1 . .
O3 C31 C30 119.4(16) . .
O3 C31 C32 122.7(14) . .
C32 C31 C30 117.5(12) . .
C31 C32 H32 120.5 . .
C33 C32 C31 119.0(14) . .
C33 C32 H32 120.5 . .
C28 C33 H33 119.1 . .
C32 C33 C28 121.9(15) . .
C32 C33 H33 119.1 . .
O2 C34 H34A 103.3 . .
O2 C34 H34B 103.3 . .
O2 C34 C35 136(2) . .
H34A C34 H34B 105.2 . .
C35 C34 H34A 103.3 . .
C35 C34 H34B 103.3 . .
C34 C35 H35A 106.2 . .
C34 C35 H35B 106.2 . .
H35A C35 H35B 106.4 . .
C36 C35 C34 124.4(18) . .
C36 C35 H35A 106.2 . .
C36 C35 H35B 106.2 . .
C35 C36 H36A 108.8 . .
C35 C36 H36B 108.8 . .
C35 C36 C37 113.6(17) . .
H36A C36 H36B 107.7 . .
C37 C36 H36A 108.8 . .
C37 C36 H36B 108.8 . .
C36 C37 H37A 109.9 . .
C36 C37 H37B 109.9 . .
H37A C37 H37B 108.3 . .
C38 C37 C36 108.7(19) . .
C38 C37 H37A 109.9 . .
C38 C37 H37B 109.9 . .
C37 C38 H38A 108.4 . .
C37 C38 H38B 108.4 . .
C37 C38 C39 115.4(19) . .
H38A C38 H38B 107.5 . .
C39 C38 H38A 108.4 . .
C39 C38 H38B 108.4 . .
C38 C39 H39A 110.6 . .
C38 C39 H39B 110.6 . .
H39A C39 H39B 108.7 . .
C40 C39 C38 105.9(18) . .
C40 C39 H39A 110.6 . .
C40 C39 H39B 110.6 . .
C39 C40 H40A 108.7 . .
C39 C40 H40B 108.7 . .
H40A C40 H40B 107.6 . .
C41 C40 C39 114.3(18) . .
C41 C40 H40A 108.7 . .
C41 C40 H40B 108.7 . .
C40 C41 H41A 109.5 . .
C40 C41 H41B 109.5 . .
C40 C41 H41C 109.5 . .
H41A C41 H41B 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
O3 C42 H42A 109.2 . .
O3 C42 H42B 109.2 . .
O3 C42 C43 111.9(15) . .
H42A C42 H42B 107.9 . .
C43 C42 H42A 109.2 . .
C43 C42 H42B 109.2 . .
C42 C43 H43A 111.2 . .
C42 C43 H43B 111.2 . .
C42 C43 C44 102.7(16) . .
H43A C43 H43B 109.1 . .
C44 C43 H43A 111.2 . .
C44 C43 H43B 111.2 . .
C43 C44 H44A 109.1 . .
C43 C44 H44B 109.1 . .
H44A C44 H44B 107.8 . .
C45 C44 C43 112(2) . .
C45 C44 H44A 109.1 . .
C45 C44 H44B 109.1 . .
C44 C45 H45A 110.3 . .
C44 C45 H45B 110.3 . .
C44 C45 C46 107(2) . .
H45A C45 H45B 108.5 . .
C46 C45 H45A 110.3 . .
C46 C45 H45B 110.3 . .
C45 C46 H46A 111.0 . .
C45 C46 H46B 111.0 . .
H46A C46 H46B 109.0 . .
C47 C46 C45 104(2) . .
C47 C46 H46A 111.0 . .
C47 C46 H46B 111.0 . .
C46 C47 H47A 111.2 . .
C46 C47 H47B 111.2 . .
C46 C47 C48 103(2) . .
H47A C47 H47B 109.1 . .
C48 C47 H47A 111.2 . .
C48 C47 H47B 111.2 . .
C47 C48 H48A 111.6 . .
C47 C48 H48B 111.6 . .
H48A C48 H48B 109.4 . .
C49 C48 C47 101(2) . .
C49 C48 H48A 111.6 . .
C49 C48 H48B 111.6 . .
C48 C49 H49A 109.5 . .
C48 C49 H49B 109.5 . .
C48 C49 H49C 109.5 . .
H49A C49 H49B 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
O216 C216 C217 119(3) . .
O216 C216 C218 119(3) . .
C217 C216 C218 115(3) . .
C216 C217 H21A 109.5 . .
C216 C217 H21B 109.5 . .
C216 C217 H21C 109.5 . .
H21A C217 H21B 109.5 . .
H21A C217 H21C 109.5 . .
H21B C217 H21C 109.5 . .
C216 C218 H21D 109.5 . .
C216 C218 H21E 109.5 . .
C216 C218 H21F 109.5 . .
H21D C218 H21E 109.5 . .
H21D C218 H21F 109.5 . .
H21E C218 H21F 109.5 . .
O201 C201 C202 124(2) . .
O201 C201 C203 118.7(19) . .
C202 C201 C203 118(2) . .
C201 C202 H20A 109.5 . .
C201 C202 H20B 109.5 . .
C201 C202 H20C 109.5 . .
H20A C202 H20B 109.5 . .
H20A C202 H20C 109.5 . .
H20B C202 H20C 109.5 . .
C201 C203 H20D 109.5 . .
C201 C203 H20E 109.5 . .
C201 C203 H20F 109.5 . .
H20D C203 H20E 109.5 . .
H20D C203 H20F 109.5 . .
H20E C203 H20F 109.5 . .
O211 C211 C212 118.4(19) . .
O211 C211 C213 127(2) . .
C212 C211 C213 114(2) . .
C211 C212 H21G 109.5 . .
C211 C212 H21H 109.5 . .
C211 C212 H21I 109.5 . .
H21G C212 H21H 109.5 . .
H21G C212 H21I 109.5 . .
H21H C212 H21I 109.5 . .
C211 C213 H21J 109.5 . .
C211 C213 H21K 109.5 . .
C211 C213 H21L 109.5 . .
H21J C213 H21K 109.5 . .
H21J C213 H21L 109.5 . .
H21K C213 H21L 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S51 C64 1.729(11) .
S51 C67 1.687(11) .
S52 C68 1.718(11) .
S52 C71 1.754(11) 3_656
O51 C51 1.254(13) .
O52 C75 1.571(18) .
O52 C84 1.119(14) .
O53 C81 1.420(15) .
O53 C92 1.140(14) .
N51 C61 1.111(18) .
N52 C62 1.109(14) .
C51 C52 1.450(17) .
C51 C55 1.520(15) .
C52 C53 1.484(13) .
C52 C63 1.313(16) .
C53 C54 1.484(16) .
C53 C60 1.320(17) .
C54 C55 1.349(16) .
C54 C59 1.411(15) .
C55 C56 1.406(18) .
C56 H56 0.9500 .
C56 C57 1.440(16) .
C57 H57 0.9500 .
C57 C58 1.34(2) .
C58 H58 0.9500 .
C58 C59 1.310(19) .
C59 H59 0.9500 .
C60 C61 1.42(2) .
C60 C62 1.492(13) .
C63 H63 0.9500 .
C63 C64 1.475(13) .
C64 C65 1.412(16) .
C65 H65A 0.9900 .
C65 H65B 0.9900 .
C65 C66 1.424(13) .
C66 C67 1.337(16) .
C66 C70 1.518(15) .
C67 C68 1.478(13) .
C68 C69 1.395(16) .
C69 C70 1.551(14) .
C69 C71 1.448(13) .
C70 C72 1.520(17) .
C70 C78 1.506(15) .
C71 C71 1.32(2) 3_656
C72 C73 1.357(18) .
C72 C77 1.373(17) .
C73 H73 0.9500 .
C73 C74 1.44(2) .
C74 H74 0.9500 .
C74 C75 1.28(3) .
C75 C76 1.24(2) .
C76 H76 0.9500 .
C76 C77 1.36(2) .
C77 H77 0.9500 .
C78 C79 1.466(14) .
C78 C83 1.364(16) .
C79 H79 0.9500 .
C79 C80 1.391(19) .
C80 H80 0.9500 .
C80 C81 1.32(2) .
C81 C82 1.38(2) .
C82 H82 0.9500 .
C82 C83 1.389(18) .
C83 H83 0.9500 .
C84 H84A 0.9900 .
C84 H84B 0.9900 .
C84 C85 1.508(11) .
C85 H85A 0.9900 .
C85 H85B 0.9900 .
C85 C86 1.442(13) .
C86 H86A 0.9900 .
C86 H86B 0.9900 .
C86 C87 1.503(13) .
C87 H87A 0.9900 .
C87 H87B 0.9900 .
C87 C88 1.506(13) .
C88 H88A 0.9900 .
C88 H88B 0.9900 .
C88 C89 1.493(13) .
C89 H89A 0.9900 .
C89 H89B 0.9900 .
C89 C90 1.534(13) .
C90 H90A 0.9900 .
C90 H90B 0.9900 .
C90 C91 1.511(14) .
C91 H91A 0.9800 .
C91 H91B 0.9800 .
C91 H91C 0.9800 .
C92 H92A 0.9900 .
C92 H92B 0.9900 .
C92 C93 1.523(13) .
C93 H93A 0.9900 .
C93 H93B 0.9900 .
C93 H93C 0.9900 .
C93 H93D 0.9900 .
C93 C94 1.530(15) .
C93 C94A 1.557(17) .
C94 H94A 0.9900 .
C94 H94B 0.9900 .
C94 C95 1.534(15) .
C95 H95A 0.9900 .
C95 H95B 0.9900 .
C95 C96 1.528(16) .
C96 H96A 0.9900 .
C96 H96B 0.9900 .
C96 C97 1.534(15) .
C97 H97A 0.9900 .
C97 H97B 0.9900 .
C97 C98 1.534(16) .
C98 H98A 0.9900 .
C98 H98B 0.9900 .
C98 C99 1.528(16) .
C99 H99A 0.9800 .
C99 H99B 0.9800 .
C99 H99C 0.9800 .
C94A H94C 0.9900 .
C94A H94D 0.9900 .
C94A C95A 1.533(17) .
C95A H95C 0.9900 .
C95A H95D 0.9900 .
C95A C96A 1.542(16) .
C96A H96C 0.9900 .
C96A H96D 0.9900 .
C96A C97A 1.530(17) .
C97A H97C 0.9900 .
C97A H97D 0.9900 .
C97A C98A 1.540(17) .
C98A H98C 0.9900 .
C98A H98D 0.9900 .
C98A C99A 1.536(18) .
C99A H99D 0.9800 .
C99A H99E 0.9800 .
C99A H99F 0.9800 .
S1 C14 1.769(11) .
S1 C17 1.738(10) .
S2 C18 1.719(11) .
S2 C21 1.734(10) 3_556
O1 C1 1.181(13) .
O2 C25 1.298(12) .
O2 C34 1.073(14) .
O3 C31 1.300(14) .
O3 C42 1.181(14) .
N1 C11 1.167(16) .
N2 C12 1.160(17) .
C1 C2 1.496(14) .
C1 C5 1.449(16) .
C2 C3 1.417(16) .
C2 C13 1.453(15) .
C3 C4 1.501(14) .
C3 C10 1.411(15) .
C4 C5 1.434(15) .
C4 C9 1.364(16) .
C5 C6 1.379(14) .
C6 H6 0.9500 .
C6 C7 1.314(16) .
C7 H7 0.9500 .
C7 C8 1.428(15) .
C8 H8 0.9500 .
C8 C9 1.428(14) .
C9 H9 0.9500 .
C10 C11 1.421(17) .
C10 C12 1.378(19) .
C13 H13 0.9500 .
C13 C14 1.339(15) .
C14 C15 1.403(14) .
C15 H15 0.9500 .
C15 C16 1.337(16) .
C16 C17 1.429(13) .
C16 C20 1.605(14) .
C17 C18 1.410(15) .
C18 C19 1.397(14) .
C19 C20 1.487(15) .
C19 C21 1.363(15) .
C20 C22 1.506(15) .
C20 C28 1.563(17) .
C21 C21 1.48(2) 3_556
C22 C23 1.419(19) .
C22 C27 1.419(18) .
C23 H23 0.9500 .
C23 C24 1.39(2) .
C24 H24 0.9500 .
C24 C25 1.41(3) .
C25 C26 1.46(3) .
C26 H26 0.9500 .
C26 C27 1.340(19) .
C27 H27 0.9500 .
C28 C29 1.312(18) .
C28 C33 1.421(19) .
C29 H29 0.9500 .
C29 C30 1.369(18) .
C30 H30 0.9500 .
C30 C31 1.43(2) .
C31 C32 1.41(2) .
C32 H32 0.9500 .
C32 C33 1.366(19) .
C33 H33 0.9500 .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C34 C35 1.442(12) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C35 C36 1.398(13) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C36 C37 1.498(16) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C37 C38 1.451(17) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C38 C39 1.477(16) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C39 C40 1.474(17) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C40 C41 1.423(15) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C42 C43 1.614(18) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C43 C44 1.61(2) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C44 C45 1.61(2) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C45 C46 1.61(2) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C46 C47 1.59(2) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C47 C48 1.61(2) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C48 C49 1.61(2) .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
O216 C216 1.33(3) .
C216 C217 1.49(2) .
C216 C218 1.50(2) .
C217 H21A 0.9800 .
C217 H21B 0.9800 .
C217 H21C 0.9800 .
C218 H21D 0.9800 .
C218 H21E 0.9800 .
C218 H21F 0.9800 .
O201 C201 1.32(3) .
C201 C202 1.491(19) .
C201 C203 1.51(2) .
C202 H20A 0.9800 .
C202 H20B 0.9800 .
C202 H20C 0.9800 .
C203 H20D 0.9800 .
C203 H20E 0.9800 .
C203 H20F 0.9800 .
O211 C211 1.30(3) .
C211 C212 1.498(19) .
C211 C213 1.50(2) .
C212 H21G 0.9800 .
C212 H21H 0.9800 .
C212 H21I 0.9800 .
C213 H21J 0.9800 .
C213 H21K 0.9800 .
C213 H21L 0.9800 .
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_4
S51 C64 C65 C66 1.1(13) . .
S51 C67 C68 S52 5.1(19) . .
S51 C67 C68 C69 -179.3(9) . .
S52 C68 C69 C70 178.8(7) . .
S52 C68 C69 C71 0.2(11) . .
O51 C51 C52 C53 -179.7(14) . .
O51 C51 C52 C63 -2(2) . .
O51 C51 C55 C54 -179.5(13) . .
O51 C51 C55 C56 7(2) . .
O52 C75 C76 C77 -173.4(14) . .
O52 C84 C85 C86 30(4) . .
O53 C81 C82 C83 -175.9(14) . .
O53 C92 C93 C94 12(3) . .
O53 C92 C93 C94A 77(4) . .
C51 C52 C53 C54 -3.9(16) . .
C51 C52 C53 C60 176.6(17) . .
C51 C52 C63 C64 7(3) . .
C51 C55 C56 C57 176.0(13) . .
C52 C51 C55 C54 -3.5(15) . .
C52 C51 C55 C56 -177.0(13) . .
C52 C53 C54 C55 1.8(17) . .
C52 C53 C54 C59 -178.9(16) . .
C52 C53 C60 C61 -1(3) . .
C52 C53 C60 C62 178.7(15) . .
C52 C63 C64 S51 -2(2) . .
C52 C63 C64 C65 174.2(15) . .
C53 C52 C63 C64 -175.3(13) . .
C53 C54 C55 C51 1.0(16) . .
C53 C54 C55 C56 174.3(14) . .
C53 C54 C59 C58 -176.9(18) . .
C54 C53 C60 C61 179.2(19) . .
C54 C53 C60 C62 -1(3) . .
C54 C55 C56 C57 4(2) . .
C55 C51 C52 C53 4.6(15) . .
C55 C51 C52 C63 -177.4(13) . .
C55 C54 C59 C58 2(2) . .
C55 C56 C57 C58 0(2) . .
C56 C57 C58 C59 -3(3) . .
C57 C58 C59 C54 1(3) . .
C59 C54 C55 C51 -178.4(13) . .
C59 C54 C55 C56 -5(2) . .
C60 C53 C54 C55 -178.8(16) . .
C60 C53 C54 C59 1(3) . .
C63 C52 C53 C54 178.1(14) . .
C63 C52 C53 C60 -1(3) . .
C63 C64 C65 C66 -175.7(10) . .
C64 S51 C67 C66 1.8(10) . .
C64 S51 C67 C68 -179.9(11) . .
C64 C65 C66 C67 0.2(14) . .
C64 C65 C66 C70 -179.4(11) . .
C65 C66 C67 S51 -1.5(13) . .
C65 C66 C67 C68 179.8(9) . .
C65 C66 C70 C69 -178.8(12) . .
C65 C66 C70 C72 -62.1(16) . .
C65 C66 C70 C78 66.0(16) . .
C66 C67 C68 S52 -176.4(10) . .
C66 C67 C68 C69 -0.9(12) . .
C66 C70 C72 C73 163.0(12) . .
C66 C70 C72 C77 -20.3(16) . .
C66 C70 C78 C79 96.6(13) . .
C66 C70 C78 C83 -74.7(14) . .
C67 S51 C64 C63 175.0(11) . .
C67 S51 C64 C65 -1.5(9) . .
C67 C66 C70 C69 1.6(12) . .
C67 C66 C70 C72 118.3(11) . .
C67 C66 C70 C78 -113.6(11) . .
C67 C68 C69 C70 2.0(12) . .
C67 C68 C69 C71 -176.6(8) . .
C68 C69 C70 C66 -2.1(11) . .
C68 C69 C70 C72 -121.5(10) . .
C68 C69 C70 C78 111.8(10) . .
C68 C69 C71 S52 177.2(8) . 3_656
C68 C69 C71 C71 2.7(16) . 3_656
C69 C70 C72 C73 -89.9(15) . .
C69 C70 C72 C77 86.8(13) . .
C69 C70 C78 C79 -7.9(16) . .
C69 C70 C78 C83 -179.2(11) . .
C70 C66 C67 S51 178.2(8) . .
C70 C66 C67 C68 -0.6(13) . .
C70 C69 C71 S52 -0.9(19) . 3_656
C70 C69 C71 C71 -175.4(12) . 3_656
C70 C72 C73 C74 -177.2(13) . .
C70 C72 C77 C76 -176.3(13) . .
C70 C78 C79 C80 -172.5(12) . .
C70 C78 C83 C82 173.7(12) . .
C71 S52 C68 C67 173.2(12) 3_656 .
C71 S52 C68 C69 -2.1(8) 3_656 .
C71 C69 C70 C66 175.9(12) . .
C71 C69 C70 C72 56.6(15) . .
C71 C69 C70 C78 -70.2(16) . .
C72 C70 C78 C79 -134.1(11) . .
C72 C70 C78 C83 54.6(14) . .
C72 C73 C74 C75 -7(3) . .
C73 C72 C77 C76 1(2) . .
C73 C74 C75 O52 -179.5(16) . .
C73 C74 C75 C76 0(3) . .
C74 C75 C76 C77 7(3) . .
C75 O52 C84 C85 -177.1(18) . .
C75 C76 C77 C72 -8(3) . .
C77 C72 C73 C74 6(2) . .
C78 C70 C72 C73 36.3(15) . .
C78 C70 C72 C77 -147.1(11) . .
C78 C79 C80 C81 -2(2) . .
C79 C78 C83 C82 1.9(18) . .
C79 C80 C81 O53 176.7(14) . .
C79 C80 C81 C82 3(3) . .
C80 C81 C82 C83 -2(3) . .
C81 O53 C92 C93 -158.8(19) . .
C81 C82 C83 C78 0(2) . .
C83 C78 C79 C80 -1.1(19) . .
C84 O52 C75 C74 -11(3) . .
C84 O52 C75 C76 170(2) . .
C84 C85 C86 C87 167(2) . .
C85 C86 C87 C88 -178.4(18) . .
C86 C87 C88 C89 -175.1(17) . .
C87 C88 C89 C90 172.1(15) . .
C88 C89 C90 C91 63(2) . .
C92 O53 C81 C80 -24(3) . .
C92 O53 C81 C82 149(2) . .
C92 C93 C94 C95 77(4) . .
C92 C93 C94A C95A 21(7) . .
C93 C94 C95 C96 96(5) . .
C93 C94A C95A C96A 149(4) . .
C94 C95 C96 C97 112(7) . .
C95 C96 C97 C98 13(9) . .
C96 C97 C98 C99 136(8) . .
C94A C95A C96A C97A 44(6) . .
C95A C96A C97A C98A -4(6) . .
C96A C97A C98A C99A 95(6) . .
S1 C14 C15 C16 2.3(14) . .
S1 C17 C18 S2 -1(2) . .
S1 C17 C18 C19 177.2(11) . .
S2 C18 C19 C20 -178.2(8) . .
S2 C18 C19 C21 1.6(14) . .
O1 C1 C2 C3 -177.8(13) . .
O1 C1 C2 C13 6(2) . .
O1 C1 C5 C4 178.0(13) . .
O1 C1 C5 C6 -5(2) . .
O2 C25 C26 C27 174.0(16) . .
O2 C34 C35 C36 76(4) . .
O3 C31 C32 C33 176.9(15) . .
O3 C42 C43 C44 -99(2) . .
C1 C2 C3 C4 1.1(15) . .
C1 C2 C3 C10 -179.4(13) . .
C1 C2 C13 C14 1(3) . .
C1 C5 C6 C7 -177.4(14) . .
C2 C1 C5 C4 2.3(14) . .
C2 C1 C5 C6 179.6(13) . .
C2 C3 C4 C5 0.2(15) . .
C2 C3 C4 C9 -176.6(17) . .
C2 C3 C10 C11 1(3) . .
C2 C3 C10 C12 -174.0(16) . .
C2 C13 C14 S1 0(2) . .
C2 C13 C14 C15 178.2(15) . .
C3 C2 C13 C14 -174.1(14) . .
C3 C4 C5 C1 -1.6(15) . .
C3 C4 C5 C6 -179.3(11) . .
C3 C4 C9 C8 178.7(16) . .
C4 C3 C10 C11 -179.7(16) . .
C4 C3 C10 C12 5(2) . .
C4 C5 C6 C7 -0.3(19) . .
C5 C1 C2 C3 -2.1(14) . .
C5 C1 C2 C13 -177.8(13) . .
C5 C4 C9 C8 2(2) . .
C5 C6 C7 C8 2(2) . .
C6 C7 C8 C9 -2(2) . .
C7 C8 C9 C4 0(2) . .
C9 C4 C5 C1 175.7(13) . .
C9 C4 C5 C6 -2(2) . .
C10 C3 C4 C5 -179.3(12) . .
C10 C3 C4 C9 4(2) . .
C13 C2 C3 C4 176.7(14) . .
C13 C2 C3 C10 -4(2) . .
C13 C14 C15 C16 -176.3(12) . .
C14 S1 C17 C16 1.2(9) . .
C14 S1 C17 C18 -175.9(14) . .
C14 C15 C16 C17 -1.4(16) . .
C14 C15 C16 C20 180.0(13) . .
C15 C16 C17 S1 -0.2(13) . .
C15 C16 C17 C18 177.8(11) . .
C15 C16 C20 C19 -176.6(14) . .
C15 C16 C20 C22 -59.6(19) . .
C15 C16 C20 C28 64.1(18) . .
C16 C17 C18 S2 -178.0(10) . .
C16 C17 C18 C19 0.1(14) . .
C16 C20 C22 C23 -24.1(17) . .
C16 C20 C22 C27 156.6(12) . .
C16 C20 C28 C29 107.6(12) . .
C16 C20 C28 C33 -71.0(12) . .
C17 S1 C14 C13 176.4(13) . .
C17 S1 C14 C15 -2.0(10) . .
C17 C16 C20 C19 4.7(11) . .
C17 C16 C20 C22 121.7(10) . .
C17 C16 C20 C28 -114.6(10) . .
C17 C18 C19 C20 3.3(14) . .
C17 C18 C19 C21 -176.9(10) . .
C18 C19 C20 C16 -4.9(13) . .
C18 C19 C20 C22 -122.3(11) . .
C18 C19 C20 C28 108.1(11) . .
C18 C19 C21 S2 -176.8(10) . 3_556
C18 C19 C21 C21 -4.6(17) . 3_556
C19 C20 C22 C23 87.8(15) . .
C19 C20 C22 C27 -91.5(15) . .
C19 C20 C28 C29 -3.3(15) . .
C19 C20 C28 C33 178.1(10) . .
C20 C16 C17 S1 178.9(7) . .
C20 C16 C17 C18 -3.1(12) . .
C20 C19 C21 S2 3(2) . 3_556
C20 C19 C21 C21 175.1(13) . 3_556
C20 C22 C23 C24 178.9(14) . .
C20 C22 C27 C26 173.7(16) . .
C20 C28 C29 C30 -177.3(11) . .
C20 C28 C33 C32 175.0(11) . .
C21 S2 C18 C17 179.5(13) 3_556 .
C21 S2 C18 C19 1.5(10) 3_556 .
C21 C19 C20 C16 175.4(14) . .
C21 C19 C20 C22 58.0(19) . .
C21 C19 C20 C28 -71.6(17) . .
C22 C20 C28 C29 -130.9(12) . .
C22 C20 C28 C33 50.4(14) . .
C22 C23 C24 C25 4(3) . .
C23 C22 C27 C26 -6(3) . .
C23 C24 C25 O2 178.8(18) . .
C23 C24 C25 C26 0(3) . .
C24 C25 C26 C27 -7(3) . .
C25 O2 C34 C35 -177(3) . .
C25 C26 C27 C22 10(3) . .
C27 C22 C23 C24 -2(2) . .
C28 C20 C22 C23 -142.6(13) . .
C28 C20 C22 C27 38.1(17) . .
C28 C29 C30 C31 4(2) . .
C29 C28 C33 C32 -3.7(19) . .
C29 C30 C31 O3 -179.4(14) . .
C29 C30 C31 C32 -7(2) . .
C30 C31 C32 C33 5(2) . .
C31 O3 C42 C43 169.0(19) . .
C31 C32 C33 C28 1(2) . .
C33 C28 C29 C30 1.4(19) . .
C34 O2 C25 C24 170(4) . .
C34 O2 C25 C26 -11(6) . .
C34 C35 C36 C37 176(2) . .
C35 C36 C37 C38 171(3) . .
C36 C37 C38 C39 -173(3) . .
C37 C38 C39 C40 -176(3) . .
C38 C39 C40 C41 -177(2) . .
C42 O3 C31 C30 -173(2) . .
C42 O3 C31 C32 14(3) . .
C42 C43 C44 C45 -92(2) . .
C43 C44 C45 C46 162(3) . .
C44 C45 C46 C47 -122(3) . .
C45 C46 C47 C48 -76(3) . .
C46 C47 C48 C49 145(4) . .
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.452(4)
2 0.548(4)
