#------------------------------------------------------------------------------
#$Date: 2024-01-06 09:20:14 +0200 (Sat, 06 Jan 2024) $
#$Revision: 288737 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/00/1570086.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_1570086
loop_
_publ_author_name
'Dang, Hang T.'
'Porey, Arka'
'Nand, Sachchida'
'Trevino, Ramon'
'Manning-Lorino, Patrick'
'Hughes, William B.'
'Fremin, Seth O.'
'Thompson, William T.'
'Dhakal, Shree Krishna'
'Arman, Hadi D.'
'Larionov, Oleg V.'
_publ_section_title
;
 Kinetically-driven reactivity of sulfinylamines enables direct conversion
 of carboxylic acids to sulfinamides.
;
_journal_issue                   46
_journal_name_full               'Chemical science'
_journal_page_first              13384
_journal_page_last               13391
_journal_paper_doi               10.1039/d3sc04727j
_journal_volume                  14
_journal_year                    2023
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C35 H53 N O2 S'
_chemical_formula_sum            'C35 H53 N O2 S'
_chemical_formula_weight         551.84
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-03-29
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-05-04 deposited with the CCDC.	2023-10-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.1503(2)
_cell_length_b                   19.7477(4)
_cell_length_c                   25.7609(4)
_cell_measurement_reflns_used    17868
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.0980
_cell_measurement_theta_min      2.8230
_cell_volume                     7198.5(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_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 0.998
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -38.00  28.00   0.50    1.16    --  -46.87  31.00 -77.00  132
  2  ω    -30.00  29.00   0.50    1.16    --  -46.87  19.00  60.00  118
  3  ω    -81.00 -15.00   0.50    4.64    --  -88.50 101.00 117.00  132
  4  ω   -122.00 -31.00   0.50    1.16    --  -46.87 -19.00  90.00  182
  5  ω   -120.00 -87.00   0.50    1.16    --  -46.87-125.00 -90.00   66
  6  ω   -121.00 -96.00   0.50    1.16    --  -46.87 -37.00 -30.00   50
  7  ω     34.00 106.00   0.50    4.64    --  106.69-105.00 -79.00  144
  8  ω     34.00 111.00   0.50    4.64    --  106.69-125.00   0.00  154
  9  ω     34.00 101.00   0.50    4.64    --  106.69 -77.00 150.00  134
 10  ω     34.00 101.00   0.50    4.64    --  106.69 -77.00   0.00  134
 11  ω     34.00  71.00   0.50    4.64    --  106.69 -61.00 -90.00   74
 12  ω     34.00  71.00   0.50    4.64    --  106.69 -61.00-150.00   74
 13  ω     91.00 178.00   0.50    4.64    --  106.69  31.00 -77.00  174
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0398840000
_diffrn_orient_matrix_UB_12      0.0655447000
_diffrn_orient_matrix_UB_13      -0.0237513000
_diffrn_orient_matrix_UB_21      -0.0160913000
_diffrn_orient_matrix_UB_22      -0.0370308000
_diffrn_orient_matrix_UB_23      -0.0519509000
_diffrn_orient_matrix_UB_31      -0.1000199000
_diffrn_orient_matrix_UB_32      -0.0203389000
_diffrn_orient_matrix_UB_33      0.0177770000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            38698
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.474
_diffrn_reflns_theta_min         2.819
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.993
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.521
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.018
_exptl_crystal_description       plank
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.215
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.055
_refine_diff_density_max         0.809
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details
;
 Flack x determined using 5064 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.100(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         14140
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0698
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0100P)²+16.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1556
_refine_ls_wR_factor_ref         0.1577
_reflns_Friedel_coverage         0.751
_reflns_Friedel_fraction_full    0.943
_reflns_Friedel_fraction_max     0.884
_reflns_number_gt                13023
_reflns_number_total             14140
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc04727j2.cif
_cod_data_source_block           hpd528
_cod_depositor_comments
'Adding full bibliography for 1570081--1570086.cif.'
_cod_original_cell_volume        7198.51(19)
_cod_database_code               1570086
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N O S'
_chemical_oxdiff_usercomment     'HDC 412-5'
_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   0.947
_shelx_estimated_absorpt_t_min   0.815
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H) groups, All O(H) groups
2. Restrained distances
 H2A-O1_$1
 1.9 with sigma of 0.02
 H2A-O2
 1.05 with sigma of 0.02
3.a Riding coordinates:
 N1(H1)
3.b Ternary CH refined with riding coordinates:
 C45(H45), C51(H51), C41(H41), C16(H16), C10(H10), C49(H49), C14(H14), C6(H6)
3.c Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C52(H52A,H52B), C57(H57A,H57B), C38(H38A,H38B), C56(H56A,
 H56B), C53(H53A,H53B), C48(H48A,H48B), C47(H47A,H47B), C40(H40A,H40B),
 C12(H12A,H12B), C13(H13A,H13B), C17(H17A,H17B), C22(H22A,H22B), C2(H2B,H2C),
 C18(H18A,H18B), C44(H44A,H44B), C21(H21A,H21B), C9(H9A,H9B), C3(H3A,H3B),
 C5(H5A,H5B)
3.d Aromatic/amide H refined with riding coordinates:
 N2(H2), C59(H59), C24(H24), C43(H43), C63(H63), C61(H61), C25(H25), C8(H8),
 C60(H60), C62(H62), C26(H26), C28(H28), C27(H27)
3.e Idealised Me refined as rotating group:
 C69(H69A,H69B,H69C), C70(H70A,H70B,H70C), C66(H66A,H66B,H66C), C67(H67A,H67B,
 H67C), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C), C68(H68A,H68B,H68C), C34(H34A,
 H34B,H34C), C35(H35A,H35B,H35C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C),
 C33(H33A,H33B,H33C), C30(H30A,H30B,H30C), C29(H29A,H29B,H29C)
3.f Idealised tetrahedral OH refined as rotating group:
 O4(H4)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method 'nylon loop'
_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
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.406
_oxdiff_exptl_absorpt_empirical_full_min 0.807
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
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
S2 S 0.41797(8) 0.61454(6) 0.57190(5) 0.0248(2) Uani 1 1 d . . . . .
S1 S 0.45366(9) 0.89759(7) 0.06909(5) 0.0303(3) Uani 1 1 d . . . . .
O4 O 0.4292(3) 0.94044(17) 0.91510(12) 0.0285(7) Uani 1 1 d . . . . .
H4 H 0.453692 0.979147 0.913923 0.043 Uiso 1 1 calc R U . . .
O3 O 0.4469(3) 0.54427(17) 0.58774(15) 0.0338(8) Uani 1 1 d . . . . .
O2 O 0.4411(3) 0.56369(19) 0.41411(13) 0.0325(8) Uani 1 1 d D . . . .
O1 O 0.4218(3) 0.9690(2) 0.07047(15) 0.0405(9) Uani 1 1 d . . . . .
N2 N 0.3676(3) 0.6155(2) 0.51333(16) 0.0304(9) Uani 1 1 d . . . . .
H2 H 0.402329 0.620122 0.485209 0.036 Uiso 1 1 calc R U . . .
N1 N 0.5095(3) 0.8830(3) 0.01296(16) 0.0354(10) Uani 1 1 d . . . . .
H1 H 0.489782 0.846028 -0.001046 0.042 Uiso 1 1 d R U . . .
C46 C 0.4358(4) 0.7887(2) 0.79217(18) 0.0256(10) Uani 1 1 d . . . . .
C36 C 0.5290(3) 0.6587(2) 0.55488(17) 0.0229(9) Uani 1 1 d . . . . .
C37 C 0.5766(3) 0.6245(3) 0.50790(18) 0.0262(10) Uani 1 1 d . . . . .
H37A H 0.576718 0.574853 0.513301 0.031 Uiso 1 1 calc R U . . .
H37B H 0.538744 0.634026 0.476408 0.031 Uiso 1 1 calc R U . . .
C45 C 0.4870(4) 0.7646(2) 0.74191(18) 0.0254(10) Uani 1 1 d . . . . .
H45 H 0.540667 0.797020 0.737282 0.030 Uiso 1 1 calc R U . . .
C54 C 0.4286(4) 0.7692(3) 0.68936(19) 0.0278(10) Uani 1 1 d . . . . .
C58 C 0.2689(3) 0.6089(3) 0.50956(19) 0.0289(11) Uani 1 1 d . . . . .
C52 C 0.3314(4) 0.8624(3) 0.73541(19) 0.0292(11) Uani 1 1 d . . . . .
H52A H 0.277764 0.831778 0.742852 0.035 Uiso 1 1 calc R U . . .
H52B H 0.306050 0.908709 0.730477 0.035 Uiso 1 1 calc R U . . .
C57 C 0.5061(4) 0.7328(2) 0.54468(18) 0.0248(10) Uani 1 1 d . . . . .
H57A H 0.467129 0.736121 0.512882 0.030 Uiso 1 1 calc R U . . .
H57B H 0.565711 0.757737 0.538373 0.030 Uiso 1 1 calc R U . . .
C11 C 0.4427(4) 0.7188(3) 0.29471(19) 0.0313(11) Uani 1 1 d . . . . .
C55 C 0.5032(4) 0.7591(2) 0.64355(18) 0.0248(10) Uani 1 1 d . . . . .
C51 C 0.4004(3) 0.8620(2) 0.78129(17) 0.0240(10) Uani 1 1 d . . . . .
H51 H 0.457507 0.885992 0.767765 0.029 Uiso 1 1 calc R U . . .
C50 C 0.3687(3) 0.9058(3) 0.82933(18) 0.0259(10) Uani 1 1 d . . . . .
C38 C 0.6772(4) 0.6481(3) 0.49891(19) 0.0281(10) Uani 1 1 d . . . . .
H38A H 0.676284 0.696627 0.489245 0.034 Uiso 1 1 calc R U . . .
H38B H 0.704241 0.622590 0.469347 0.034 Uiso 1 1 calc R U . . .
C42 C 0.5502(4) 0.6897(2) 0.64997(18) 0.0263(10) Uani 1 1 d . . . . .
C56 C 0.4526(4) 0.7666(3) 0.59026(17) 0.0257(10) Uani 1 1 d . . . . .
H56A H 0.388807 0.746346 0.592821 0.031 Uiso 1 1 calc R U . . .
H56B H 0.444729 0.815382 0.582512 0.031 Uiso 1 1 calc R U . . .
C59 C 0.2303(4) 0.5681(3) 0.4713(2) 0.0349(12) Uani 1 1 d . . . . .
H59 H 0.270645 0.544466 0.448096 0.042 Uiso 1 1 calc R U . . .
C24 C 0.6564(4) 0.9166(3) -0.0293(2) 0.0352(12) Uani 1 1 d . . . . .
H24 H 0.621217 0.937390 -0.056323 0.042 Uiso 1 1 calc R U . . .
C69 C 0.3517(4) 0.7137(3) 0.6881(2) 0.0319(11) Uani 1 1 d . . . . .
H69A H 0.378372 0.670984 0.700836 0.048 Uiso 1 1 calc R U . . .
H69B H 0.329406 0.707621 0.652389 0.048 Uiso 1 1 calc R U . . .
H69C H 0.298708 0.727175 0.710270 0.048 Uiso 1 1 calc R U . . .
C53 C 0.3812(4) 0.8396(3) 0.68613(18) 0.0289(11) Uani 1 1 d . . . . .
H53A H 0.430044 0.873467 0.677153 0.035 Uiso 1 1 calc R U . . .
H53B H 0.334517 0.838877 0.657496 0.035 Uiso 1 1 calc R U . . .
C41 C 0.5918(3) 0.6525(2) 0.60372(17) 0.0222(9) Uani 1 1 d . . . . .
H41 H 0.593381 0.603358 0.613146 0.027 Uiso 1 1 calc R U . . .
C48 C 0.4803(4) 0.8320(3) 0.88362(19) 0.0302(11) Uani 1 1 d . . . . .
H48A H 0.425815 0.808691 0.899787 0.036 Uiso 1 1 calc R U . . .
H48B H 0.532538 0.833215 0.909190 0.036 Uiso 1 1 calc R U . . .
C47 C 0.5119(4) 0.7933(3) 0.83499(18) 0.0280(11) Uani 1 1 d . . . . .
H47A H 0.530365 0.746827 0.845245 0.034 Uiso 1 1 calc R U . . .
H47B H 0.568499 0.815789 0.820454 0.034 Uiso 1 1 calc R U . . .
C23 C 0.6085(4) 0.8850(3) 0.0123(2) 0.0319(11) Uani 1 1 d . . . . .
C70 C 0.5835(4) 0.8125(2) 0.6448(2) 0.0283(10) Uani 1 1 d . . . . .
H70A H 0.556176 0.857876 0.648451 0.043 Uiso 1 1 calc R U . . .
H70B H 0.619770 0.810146 0.612392 0.043 Uiso 1 1 calc R U . . .
H70C H 0.625466 0.803355 0.674216 0.043 Uiso 1 1 calc R U . . .
C39 C 0.7413(3) 0.6389(3) 0.5463(2) 0.0273(11) Uani 1 1 d . . . . .
C19 C 0.4499(4) 0.7413(3) 0.19191(19) 0.0323(11) Uani 1 1 d . . . . .
C16 C 0.4763(4) 0.6458(3) 0.28136(19) 0.0311(11) Uani 1 1 d . . . . .
H16 H 0.419544 0.623404 0.265896 0.037 Uiso 1 1 calc R U . . .
C40 C 0.6943(3) 0.6737(2) 0.59291(19) 0.0255(10) Uani 1 1 d . . . . .
H40A H 0.732489 0.664134 0.624256 0.031 Uiso 1 1 calc R U . . .
H40B H 0.695678 0.723231 0.587116 0.031 Uiso 1 1 calc R U . . .
C43 C 0.5630(4) 0.6635(3) 0.69742(19) 0.0298(11) Uani 1 1 d . . . . .
H43 H 0.593499 0.620704 0.699412 0.036 Uiso 1 1 calc R U . . .
C66 C 0.3556(4) 0.7413(3) 0.81106(19) 0.0356(13) Uani 1 1 d . . . . .
H66A H 0.296758 0.752759 0.793040 0.053 Uiso 1 1 calc R U . . .
H66B H 0.346860 0.746893 0.848552 0.053 Uiso 1 1 calc R U . . .
H66C H 0.372478 0.694144 0.803540 0.053 Uiso 1 1 calc R U . . .
C1 C 0.3443(4) 0.8497(3) 0.0558(2) 0.0332(12) Uani 1 1 d . . . . .
C63 C 0.2095(4) 0.6444(3) 0.5426(2) 0.0407(14) Uani 1 1 d . . . . .
H63 H 0.234873 0.673422 0.568507 0.049 Uiso 1 1 calc R U . . .
C20 C 0.3760(4) 0.7513(3) 0.1470(2) 0.0289(11) Uani 1 1 d . . . . .
C67 C 0.2759(4) 0.8826(3) 0.8553(2) 0.0323(11) Uani 1 1 d . . . . .
H67A H 0.225942 0.879557 0.829010 0.048 Uiso 1 1 calc R U . . .
H67B H 0.257515 0.915355 0.881976 0.048 Uiso 1 1 calc R U . . .
H67C H 0.285312 0.838060 0.871245 0.048 Uiso 1 1 calc R U . . .
C10 C 0.3948(4) 0.7458(3) 0.24322(19) 0.0315(12) Uani 1 1 d . . . . .
H10 H 0.339274 0.715270 0.237958 0.038 Uiso 1 1 calc R U . . .
C64 C 0.7597(4) 0.5640(3) 0.5576(2) 0.0321(11) Uani 1 1 d . . . . .
H64A H 0.699298 0.539857 0.559844 0.048 Uiso 1 1 calc R U . . .
H64B H 0.793629 0.559645 0.590574 0.048 Uiso 1 1 calc R U . . .
H64C H 0.797859 0.544517 0.529587 0.048 Uiso 1 1 calc R U . . .
C61 C 0.0728(4) 0.5949(3) 0.4994(2) 0.0427(14) Uani 1 1 d . . . . .
H61 H 0.006413 0.589402 0.496074 0.051 Uiso 1 1 calc R U . . .
C12 C 0.3639(5) 0.7128(3) 0.3357(2) 0.0438(15) Uani 1 1 d . . . . .
H12A H 0.345817 0.758739 0.347413 0.053 Uiso 1 1 calc R U . . .
H12B H 0.307647 0.691723 0.319525 0.053 Uiso 1 1 calc R U . . .
C25 C 0.7534(4) 0.9174(3) -0.0310(3) 0.0444(14) Uani 1 1 d . . . . .
H25 H 0.784259 0.938167 -0.059641 0.053 Uiso 1 1 calc R U . . .
C13 C 0.3931(4) 0.6712(3) 0.3824(2) 0.0372(13) Uani 1 1 d . . . . .
H13A H 0.446132 0.694107 0.400233 0.045 Uiso 1 1 calc R U . . .
H13B H 0.339482 0.668561 0.406981 0.045 Uiso 1 1 calc R U . . .
C8 C 0.3190(5) 0.8472(3) 0.1995(2) 0.0486(17) Uani 1 1 d . . . . .
H8 H 0.287328 0.889491 0.201688 0.058 Uiso 1 1 calc R U . . .
C49 C 0.4526(4) 0.9038(2) 0.86866(18) 0.0267(10) Uani 1 1 d . . . . .
H49 H 0.508473 0.926059 0.852169 0.032 Uiso 1 1 calc R U . . .
C7 C 0.3302(4) 0.8213(3) 0.1523(2) 0.0340(12) Uani 1 1 d . . . . .
C17 C 0.5476(4) 0.6480(4) 0.2376(2) 0.0451(15) Uani 1 1 d . . . . .
H17A H 0.575401 0.602513 0.232403 0.054 Uiso 1 1 calc R U . . .
H17B H 0.599339 0.679750 0.246494 0.054 Uiso 1 1 calc R U . . .
C22 C 0.3708(4) 0.7751(3) 0.0478(2) 0.0366(13) Uani 1 1 d . . . . .
H22A H 0.312145 0.748648 0.042518 0.044 Uiso 1 1 calc R U . . .
H22B H 0.409027 0.771216 0.015725 0.044 Uiso 1 1 calc R U . . .
C2 C 0.2958(4) 0.8799(3) 0.0091(2) 0.0383(13) Uani 1 1 d . . . . .
H2B H 0.333720 0.869870 -0.022270 0.046 Uiso 1 1 calc R U . . .
H2C H 0.293204 0.929701 0.013174 0.046 Uiso 1 1 calc R U . . .
C15 C 0.5057(4) 0.5982(3) 0.32824(18) 0.0319(12) Uani 1 1 d . . . . .
C60 C 0.1341(4) 0.5617(3) 0.4668(2) 0.0408(14) Uani 1 1 d . . . . .
H60 H 0.109149 0.533398 0.440353 0.049 Uiso 1 1 calc R U . . .
C65 C 0.8355(4) 0.6740(3) 0.5344(2) 0.0388(13) Uani 1 1 d . . . . .
H65A H 0.858882 0.658924 0.500545 0.058 Uiso 1 1 calc R U . . .
H65B H 0.881731 0.662342 0.561330 0.058 Uiso 1 1 calc R U . . .
H65C H 0.826137 0.723155 0.533882 0.058 Uiso 1 1 calc R U . . .
C18 C 0.4985(5) 0.6715(4) 0.1871(2) 0.0452(16) Uani 1 1 d . . . . .
H18A H 0.546090 0.673694 0.158967 0.054 Uiso 1 1 calc R U . . .
H18B H 0.450629 0.637396 0.177077 0.054 Uiso 1 1 calc R U . . .
C14 C 0.4229(4) 0.6006(3) 0.36752(18) 0.0295(11) Uani 1 1 d . . . . .
H14 H 0.367372 0.578685 0.350357 0.035 Uiso 1 1 calc R U . . .
C68 C 0.3554(4) 0.9794(3) 0.8112(2) 0.0325(11) Uani 1 1 d . . . . .
H68A H 0.414127 0.995733 0.795345 0.049 Uiso 1 1 calc R U . . .
H68B H 0.339489 1.007987 0.841063 0.049 Uiso 1 1 calc R U . . .
H68C H 0.304200 0.981495 0.785646 0.049 Uiso 1 1 calc R U . . .
C44 C 0.5337(5) 0.6953(3) 0.7474(2) 0.0381(13) Uani 1 1 d . . . . .
H44A H 0.590094 0.700015 0.769830 0.046 Uiso 1 1 calc R U . . .
H44B H 0.489028 0.664482 0.765238 0.046 Uiso 1 1 calc R U . . .
C34 C 0.5287(5) 0.7956(4) 0.1899(2) 0.0478(16) Uani 1 1 d . . . . .
H34A H 0.571144 0.786120 0.160777 0.072 Uiso 1 1 calc R U . . .
H34B H 0.564690 0.794720 0.222447 0.072 Uiso 1 1 calc R U . . .
H34C H 0.500177 0.840452 0.185373 0.072 Uiso 1 1 calc R U . . .
C6 C 0.2853(4) 0.8571(3) 0.1055(2) 0.0376(13) Uani 1 1 d . . . . .
H6 H 0.280925 0.906448 0.113777 0.045 Uiso 1 1 calc R U . . .
C21 C 0.4263(4) 0.7440(3) 0.0929(2) 0.0359(12) Uani 1 1 d . . . . .
H21A H 0.489032 0.766038 0.094837 0.043 Uiso 1 1 calc R U . . .
H21B H 0.436553 0.695357 0.085693 0.043 Uiso 1 1 calc R U . . .
C35 C 0.2959(5) 0.6966(3) 0.1473(2) 0.0449(15) Uani 1 1 d . . . . .
H35A H 0.321806 0.653261 0.159227 0.067 Uiso 1 1 calc R U . . .
H35B H 0.270579 0.691243 0.112114 0.067 Uiso 1 1 calc R U . . .
H35C H 0.245161 0.710930 0.170736 0.067 Uiso 1 1 calc R U . . .
C31 C 0.5215(6) 0.7651(4) 0.3151(2) 0.059(2) Uani 1 1 d . . . . .
H31A H 0.532902 0.755311 0.351824 0.089 Uiso 1 1 calc R U . . .
H31B H 0.502298 0.812468 0.311119 0.089 Uiso 1 1 calc R U . . .
H31C H 0.579473 0.756975 0.295227 0.089 Uiso 1 1 calc R U . . .
C62 C 0.1106(4) 0.6367(4) 0.5374(3) 0.0458(15) Uani 1 1 d . . . . .
H62 H 0.069527 0.660563 0.560112 0.055 Uiso 1 1 calc R U . . .
C26 C 0.8066(4) 0.8888(4) 0.0078(3) 0.0550(18) Uani 1 1 d . . . . .
H26 H 0.873638 0.891094 0.006840 0.066 Uiso 1 1 calc R U . . .
C32 C 0.6008(4) 0.6202(4) 0.3536(2) 0.0473(17) Uani 1 1 d . . . . .
H32A H 0.649311 0.624701 0.326708 0.071 Uiso 1 1 calc R U . . .
H32B H 0.620537 0.586052 0.378973 0.071 Uiso 1 1 calc R U . . .
H32C H 0.592284 0.663859 0.371171 0.071 Uiso 1 1 calc R U . . .
C9 C 0.3511(6) 0.8167(3) 0.2496(2) 0.0548(19) Uani 1 1 d . . . . .
H9A H 0.296486 0.813668 0.273448 0.066 Uiso 1 1 calc R U . . .
H9B H 0.398429 0.847106 0.265675 0.066 Uiso 1 1 calc R U . . .
C33 C 0.5159(5) 0.5270(3) 0.3084(2) 0.0491(17) Uani 1 1 d . . . . .
H33A H 0.459634 0.514720 0.288265 0.074 Uiso 1 1 calc R U . . .
H33B H 0.522807 0.495856 0.337722 0.074 Uiso 1 1 calc R U . . .
H33C H 0.571911 0.524030 0.286096 0.074 Uiso 1 1 calc R U . . .
C28 C 0.6614(5) 0.8555(4) 0.0515(3) 0.0560(19) Uani 1 1 d . . . . .
H28 H 0.631443 0.834581 0.080367 0.067 Uiso 1 1 calc R U . . .
C27 C 0.7621(5) 0.8573(4) 0.0475(3) 0.058(2) Uani 1 1 d . . . . .
H27 H 0.798955 0.835731 0.073557 0.070 Uiso 1 1 calc R U . . .
C3 C 0.1957(4) 0.8530(4) 0.0012(3) 0.0501(17) Uani 1 1 d . . . . .
H3A H 0.198708 0.804088 -0.006927 0.060 Uiso 1 1 calc R U . . .
H3B H 0.166736 0.876328 -0.028907 0.060 Uiso 1 1 calc R U . . .
C5 C 0.1822(5) 0.8302(4) 0.0955(3) 0.059(2) Uani 1 1 d . . . . .
H5A H 0.184981 0.780761 0.089466 0.071 Uiso 1 1 calc R U . . .
H5B H 0.143913 0.837969 0.127104 0.071 Uiso 1 1 calc R U . . .
C4 C 0.1324(5) 0.8636(4) 0.0493(3) 0.060(2) Uani 1 1 d . . . . .
C30 C 0.1108(6) 0.9358(5) 0.0569(3) 0.073(3) Uani 1 1 d . . . . .
H30A H 0.166156 0.958809 0.071502 0.109 Uiso 1 1 calc R U . . .
H30B H 0.057313 0.940430 0.080791 0.109 Uiso 1 1 calc R U . . .
H30C H 0.094595 0.956397 0.023432 0.109 Uiso 1 1 calc R U . . .
C29 C 0.0394(5) 0.8242(4) 0.0404(3) 0.066(2) Uani 1 1 d . . . . .
H29A H 0.010059 0.839404 0.007943 0.099 Uiso 1 1 calc R U . . .
H29B H -0.003844 0.832499 0.069367 0.099 Uiso 1 1 calc R U . . .
H29C H 0.053106 0.775608 0.038084 0.099 Uiso 1 1 calc R U . . .
H2A H 0.501(4) 0.548(3) 0.436(3) 0.099 Uiso 1 1 d D U . . .
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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-9 -4 2 0.0191
0 -2 -16 0.0712
9 4 1 0.0438
0 3 16 0.0939
-8 -6 4 0.0327
-2 12 4 0.0300
8 4 -5 0.0207
2 -12 -4 0.0412
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
O3 S2 N2 111.9(2) . . ?
O3 S2 C36 105.5(2) . . ?
N2 S2 C36 98.2(2) . . ?
O1 S1 N1 109.2(2) . . ?
O1 S1 C1 103.7(2) . . ?
N1 S1 C1 98.5(2) . . ?
C49 O4 H4 109.5 . . ?
C14 O2 H2A 137(5) . . ?
S2 N2 H2 120.5 . . ?
C58 N2 S2 119.0(3) . . ?
C58 N2 H2 120.5 . . ?
S1 N1 H1 110.8 . . ?
C23 N1 S1 118.5(4) . . ?
C23 N1 H1 110.1 . . ?
C51 C46 C45 106.5(4) . . ?
C47 C46 C45 106.7(4) . . ?
C47 C46 C51 107.4(4) . . ?
C47 C46 C66 108.8(4) . . ?
C66 C46 C45 114.7(4) . . ?
C66 C46 C51 112.5(4) . . ?
C37 C36 S2 110.5(3) . . ?
C37 C36 C41 110.7(4) . . ?
C57 C36 S2 108.2(3) . . ?
C57 C36 C37 112.3(4) . . ?
C57 C36 C41 109.8(4) . . ?
C41 C36 S2 105.0(3) . . ?
C36 C37 H37A 108.9 . . ?
C36 C37 H37B 108.9 . . ?
H37A C37 H37B 107.7 . . ?
C38 C37 C36 113.3(4) . . ?
C38 C37 H37A 108.9 . . ?
C38 C37 H37B 108.9 . . ?
C46 C45 H45 104.9 . . ?
C46 C45 C54 116.6(4) . . ?
C54 C45 H45 104.9 . . ?
C44 C45 C46 113.4(4) . . ?
C44 C45 H45 104.9 . . ?
C44 C45 C54 110.8(4) . . ?
C45 C54 C55 106.2(4) . . ?
C69 C54 C45 110.1(4) . . ?
C69 C54 C55 111.2(4) . . ?
C53 C54 C45 108.9(4) . . ?
C53 C54 C55 111.1(4) . . ?
C53 C54 C69 109.4(4) . . ?
C59 C58 N2 119.7(5) . . ?
C59 C58 C63 119.5(5) . . ?
C63 C58 N2 120.8(5) . . ?
H52A C52 H52B 108.1 . . ?
C51 C52 H52A 109.6 . . ?
C51 C52 H52B 109.6 . . ?
C53 C52 H52A 109.6 . . ?
C53 C52 H52B 109.6 . . ?
C53 C52 C51 110.3(4) . . ?
C36 C57 H57A 109.0 . . ?
C36 C57 H57B 109.0 . . ?
C36 C57 C56 112.8(4) . . ?
H57A C57 H57B 107.8 . . ?
C56 C57 H57A 109.0 . . ?
C56 C57 H57B 109.0 . . ?
C16 C11 C10 105.0(4) . . ?
C12 C11 C16 107.6(4) . . ?
C12 C11 C10 106.9(4) . . ?
C31 C11 C16 113.9(5) . . ?
C31 C11 C10 113.4(5) . . ?
C31 C11 C12 109.7(5) . . ?
C42 C55 C54 108.6(4) . . ?
C42 C55 C56 112.3(4) . . ?
C42 C55 C70 106.7(4) . . ?
C56 C55 C54 109.7(4) . . ?
C70 C55 C54 112.6(4) . . ?
C70 C55 C56 106.9(4) . . ?
C46 C51 H51 104.1 . . ?
C46 C51 C50 117.5(4) . . ?
C52 C51 C46 110.4(4) . . ?
C52 C51 H51 104.1 . . ?
C52 C51 C50 114.9(4) . . ?
C50 C51 H51 104.1 . . ?
C67 C50 C51 114.7(4) . . ?
C67 C50 C49 111.0(4) . . ?
C49 C50 C51 106.2(4) . . ?
C68 C50 C51 108.4(4) . . ?
C68 C50 C67 108.0(4) . . ?
C68 C50 C49 108.3(4) . . ?
C37 C38 H38A 108.9 . . ?
C37 C38 H38B 108.9 . . ?
C37 C38 C39 113.4(4) . . ?
H38A C38 H38B 107.7 . . ?
C39 C38 H38A 108.9 . . ?
C39 C38 H38B 108.9 . . ?
C41 C42 C55 121.1(4) . . ?
C43 C42 C55 120.2(4) . . ?
C43 C42 C41 118.4(4) . . ?
C57 C56 C55 113.8(4) . . ?
C57 C56 H56A 108.8 . . ?
C57 C56 H56B 108.8 . . ?
C55 C56 H56A 108.8 . . ?
C55 C56 H56B 108.8 . . ?
H56A C56 H56B 107.7 . . ?
C58 C59 H59 119.8 . . ?
C60 C59 C58 120.4(6) . . ?
C60 C59 H59 119.8 . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C25 C24 C23 120.6(5) . . ?
C54 C69 H69A 109.5 . . ?
C54 C69 H69B 109.5 . . ?
C54 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C54 C53 H53A 108.5 . . ?
C54 C53 H53B 108.5 . . ?
C52 C53 C54 115.0(4) . . ?
C52 C53 H53A 108.5 . . ?
C52 C53 H53B 108.5 . . ?
H53A C53 H53B 107.5 . . ?
C36 C41 H41 106.7 . . ?
C42 C41 C36 112.2(4) . . ?
C42 C41 H41 106.7 . . ?
C42 C41 C40 112.1(4) . . ?
C40 C41 C36 111.9(4) . . ?
C40 C41 H41 106.7 . . ?
H48A C48 H48B 108.2 . . ?
C47 C48 H48A 109.8 . . ?
C47 C48 H48B 109.8 . . ?
C49 C48 H48A 109.8 . . ?
C49 C48 H48B 109.8 . . ?
C49 C48 C47 109.4(4) . . ?
C46 C47 H47A 108.7 . . ?
C46 C47 H47B 108.7 . . ?
C48 C47 C46 114.2(4) . . ?
C48 C47 H47A 108.7 . . ?
C48 C47 H47B 108.7 . . ?
H47A C47 H47B 107.6 . . ?
N1 C23 C24 120.0(5) . . ?
C28 C23 N1 121.3(5) . . ?
C28 C23 C24 118.6(5) . . ?
C55 C70 H70A 109.5 . . ?
C55 C70 H70B 109.5 . . ?
C55 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C38 C39 C40 108.3(4) . . ?
C38 C39 C65 107.6(4) . . ?
C64 C39 C38 111.6(4) . . ?
C64 C39 C40 111.0(4) . . ?
C64 C39 C65 109.1(4) . . ?
C65 C39 C40 109.2(4) . . ?
C10 C19 C20 106.8(4) . . ?
C10 C19 C18 110.3(4) . . ?
C10 C19 C34 110.7(5) . . ?
C18 C19 C20 110.5(4) . . ?
C18 C19 C34 107.1(5) . . ?
C34 C19 C20 111.5(4) . . ?
C11 C16 H16 104.6 . . ?
C11 C16 C15 117.4(4) . . ?
C17 C16 C11 110.0(5) . . ?
C17 C16 H16 104.6 . . ?
C17 C16 C15 114.2(4) . . ?
C15 C16 H16 104.6 . . ?
C41 C40 C39 115.4(4) . . ?
C41 C40 H40A 108.4 . . ?
C41 C40 H40B 108.4 . . ?
C39 C40 H40A 108.4 . . ?
C39 C40 H40B 108.4 . . ?
H40A C40 H40B 107.5 . . ?
C42 C43 H43 117.0 . . ?
C42 C43 C44 125.9(5) . . ?
C44 C43 H43 117.0 . . ?
C46 C66 H66A 109.5 . . ?
C46 C66 H66B 109.5 . . ?
C46 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C22 C1 S1 108.2(4) . . ?
C22 C1 C6 109.7(5) . . ?
C2 C1 S1 109.1(4) . . ?
C2 C1 C22 112.5(5) . . ?
C2 C1 C6 112.3(5) . . ?
C6 C1 S1 104.6(4) . . ?
C58 C63 H63 120.4 . . ?
C58 C63 C62 119.1(6) . . ?
C62 C63 H63 120.4 . . ?
C7 C20 C19 109.2(4) . . ?
C7 C20 C21 110.8(4) . . ?
C7 C20 C35 108.4(5) . . ?
C21 C20 C19 109.9(4) . . ?
C35 C20 C19 113.0(4) . . ?
C35 C20 C21 105.6(5) . . ?
C50 C67 H67A 109.5 . . ?
C50 C67 H67B 109.5 . . ?
C50 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C11 C10 H10 104.3 . . ?
C19 C10 C11 119.0(4) . . ?
C19 C10 H10 104.3 . . ?
C19 C10 C9 110.4(5) . . ?
C9 C10 C11 113.0(5) . . ?
C9 C10 H10 104.3 . . ?
C39 C64 H64A 109.5 . . ?
C39 C64 H64B 109.5 . . ?
C39 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C60 C61 H61 120.9 . . ?
C60 C61 C62 118.1(5) . . ?
C62 C61 H61 120.9 . . ?
C11 C12 H12A 109.0 . . ?
C11 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
C13 C12 C11 112.9(5) . . ?
C13 C12 H12A 109.0 . . ?
C13 C12 H12B 109.0 . . ?
C24 C25 H25 119.4 . . ?
C24 C25 C26 121.3(6) . . ?
C26 C25 H25 119.4 . . ?
C12 C13 H13A 109.2 . . ?
C12 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C14 C13 C12 112.2(4) . . ?
C14 C13 H13A 109.2 . . ?
C14 C13 H13B 109.2 . . ?
C7 C8 H8 116.6 . . ?
C7 C8 C9 126.8(5) . . ?
C9 C8 H8 116.6 . . ?
O4 C49 C50 110.6(4) . . ?
O4 C49 C48 108.6(4) . . ?
O4 C49 H49 108.3 . . ?
C50 C49 H49 108.3 . . ?
C48 C49 C50 112.7(4) . . ?
C48 C49 H49 108.3 . . ?
C20 C7 C6 121.2(5) . . ?
C8 C7 C20 118.7(5) . . ?
C8 C7 C6 119.6(5) . . ?
C16 C17 H17A 109.7 . . ?
C16 C17 H17B 109.7 . . ?
C16 C17 C18 109.6(5) . . ?
H17A C17 H17B 108.2 . . ?
C18 C17 H17A 109.7 . . ?
C18 C17 H17B 109.7 . . ?
C1 C22 H22A 108.7 . . ?
C1 C22 H22B 108.7 . . ?
H22A C22 H22B 107.6 . . ?
C21 C22 C1 114.0(5) . . ?
C21 C22 H22A 108.7 . . ?
C21 C22 H22B 108.7 . . ?
C1 C2 H2B 109.0 . . ?
C1 C2 H2C 109.0 . . ?
C1 C2 C3 113.1(5) . . ?
H2B C2 H2C 107.8 . . ?
C3 C2 H2B 109.0 . . ?
C3 C2 H2C 109.0 . . ?
C14 C15 C16 106.4(4) . . ?
C14 C15 C32 111.7(4) . . ?
C32 C15 C16 112.3(5) . . ?
C33 C15 C16 108.7(4) . . ?
C33 C15 C14 108.9(5) . . ?
C33 C15 C32 108.7(5) . . ?
C59 C60 C61 122.0(6) . . ?
C59 C60 H60 119.0 . . ?
C61 C60 H60 119.0 . . ?
C39 C65 H65A 109.5 . . ?
C39 C65 H65B 109.5 . . ?
C39 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C19 C18 C17 113.6(5) . . ?
C19 C18 H18A 108.8 . . ?
C19 C18 H18B 108.8 . . ?
C17 C18 H18A 108.8 . . ?
C17 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
O2 C14 C13 108.0(4) . . ?
O2 C14 C15 113.4(4) . . ?
O2 C14 H14 107.0 . . ?
C13 C14 C15 114.0(5) . . ?
C13 C14 H14 107.0 . . ?
C15 C14 H14 107.0 . . ?
C50 C68 H68A 109.5 . . ?
C50 C68 H68B 109.5 . . ?
C50 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C45 C44 H44A 108.6 . . ?
C45 C44 H44B 108.6 . . ?
C43 C44 C45 114.7(4) . . ?
C43 C44 H44A 108.6 . . ?
C43 C44 H44B 108.6 . . ?
H44A C44 H44B 107.6 . . ?
C19 C34 H34A 109.5 . . ?
C19 C34 H34B 109.5 . . ?
C19 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C1 C6 C7 112.7(5) . . ?
C1 C6 H6 107.8 . . ?
C1 C6 C5 109.7(5) . . ?
C7 C6 H6 107.8 . . ?
C7 C6 C5 110.9(5) . . ?
C5 C6 H6 107.8 . . ?
C20 C21 H21A 108.8 . . ?
C20 C21 H21B 108.8 . . ?
C22 C21 C20 113.8(5) . . ?
C22 C21 H21A 108.8 . . ?
C22 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
C20 C35 H35A 109.5 . . ?
C20 C35 H35B 109.5 . . ?
C20 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C11 C31 H31A 109.5 . . ?
C11 C31 H31B 109.5 . . ?
C11 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C63 C62 H62 119.6 . . ?
C61 C62 C63 120.8(6) . . ?
C61 C62 H62 119.6 . . ?
C25 C26 H26 120.5 . . ?
C27 C26 C25 119.0(6) . . ?
C27 C26 H26 120.5 . . ?
C15 C32 H32A 109.5 . . ?
C15 C32 H32B 109.5 . . ?
C15 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C10 C9 H9A 108.9 . . ?
C10 C9 H9B 108.9 . . ?
C8 C9 C10 113.4(5) . . ?
C8 C9 H9A 108.9 . . ?
C8 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C15 C33 H33A 109.5 . . ?
C15 C33 H33B 109.5 . . ?
C15 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C23 C28 H28 120.8 . . ?
C23 C28 C27 118.4(6) . . ?
C27 C28 H28 120.8 . . ?
C26 C27 C28 122.0(6) . . ?
C26 C27 H27 119.0 . . ?
C28 C27 H27 119.0 . . ?
C2 C3 H3A 109.1 . . ?
C2 C3 H3B 109.1 . . ?
C2 C3 C4 112.6(6) . . ?
H3A C3 H3B 107.8 . . ?
C4 C3 H3A 109.1 . . ?
C4 C3 H3B 109.1 . . ?
C6 C5 H5A 108.7 . . ?
C6 C5 H5B 108.7 . . ?
H5A C5 H5B 107.6 . . ?
C4 C5 C6 114.1(5) . . ?
C4 C5 H5A 108.7 . . ?
C4 C5 H5B 108.7 . . ?
C3 C4 C29 107.8(7) . . ?
C5 C4 C3 107.4(6) . . ?
C5 C4 C29 106.9(6) . . ?
C30 C4 C3 111.0(6) . . ?
C30 C4 C5 114.2(8) . . ?
C30 C4 C29 109.3(7) . . ?
C4 C30 H30A 109.5 . . ?
C4 C30 H30B 109.5 . . ?
C4 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C4 C29 H29A 109.5 . . ?
C4 C29 H29B 109.5 . . ?
C4 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
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
S2 O3 1.503(4) . ?
S2 N2 1.669(4) . ?
S2 C36 1.850(5) . ?
S1 O1 1.481(4) . ?
S1 N1 1.673(5) . ?
S1 C1 1.845(6) . ?
O4 H4 0.8400 . ?
O4 C49 1.437(5) . ?
O2 C14 1.427(6) . ?
O2 H2A 1.06(3) . ?
N2 H2 0.8800 . ?
N2 C58 1.407(6) . ?
N1 H1 0.8603 . ?
N1 C23 1.401(7) . ?
C46 C45 1.558(7) . ?
C46 C51 1.557(7) . ?
C46 C47 1.544(7) . ?
C46 C66 1.550(7) . ?
C36 C37 1.541(6) . ?
C36 C57 1.522(7) . ?
C36 C41 1.545(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.516(7) . ?
C45 H45 1.0000 . ?
C45 C54 1.589(7) . ?
C45 C44 1.526(7) . ?
C54 C55 1.596(7) . ?
C54 C69 1.545(7) . ?
C54 C53 1.544(7) . ?
C58 C59 1.384(8) . ?
C58 C63 1.387(8) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C51 1.533(7) . ?
C52 C53 1.520(7) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C56 1.549(6) . ?
C11 C16 1.556(7) . ?
C11 C10 1.582(7) . ?
C11 C12 1.541(8) . ?
C11 C31 1.534(9) . ?
C55 C42 1.533(7) . ?
C55 C56 1.555(6) . ?
C55 C70 1.552(7) . ?
C51 H51 1.0000 . ?
C51 C50 1.576(6) . ?
C50 C67 1.543(7) . ?
C50 C49 1.561(7) . ?
C50 C68 1.538(7) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.531(7) . ?
C42 C41 1.519(6) . ?
C42 C43 1.340(7) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C59 H59 0.9500 . ?
C59 C60 1.372(8) . ?
C24 H24 0.9500 . ?
C24 C23 1.414(8) . ?
C24 C25 1.372(8) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C41 H41 1.0000 . ?
C41 C40 1.535(7) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C47 1.534(7) . ?
C48 C49 1.520(7) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C23 C28 1.385(8) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C39 C40 1.535(7) . ?
C39 C64 1.529(7) . ?
C39 C65 1.534(7) . ?
C19 C20 1.573(7) . ?
C19 C10 1.537(7) . ?
C19 C18 1.544(8) . ?
C19 C34 1.549(8) . ?
C16 H16 1.0000 . ?
C16 C17 1.514(7) . ?
C16 C15 1.586(7) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C43 H43 0.9500 . ?
C43 C44 1.492(7) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C1 C22 1.533(8) . ?
C1 C2 1.509(7) . ?
C1 C6 1.534(7) . ?
C63 H63 0.9500 . ?
C63 C62 1.413(8) . ?
C20 C7 1.533(7) . ?
C20 C21 1.570(7) . ?
C20 C35 1.566(8) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C10 H10 1.0000 . ?
C10 C9 1.540(8) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C61 H61 0.9500 . ?
C61 C60 1.374(9) . ?
C61 C62 1.387(9) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.513(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.375(10) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.506(7) . ?
C8 H8 0.9500 . ?
C8 C7 1.328(8) . ?
C8 C9 1.493(8) . ?
C49 H49 1.0000 . ?
C7 C6 1.536(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.546(8) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C21 1.532(7) . ?
C2 H2B 0.9900 . ?
C2 H2C 0.9900 . ?
C2 C3 1.526(8) . ?
C15 C14 1.548(7) . ?
C15 C32 1.558(8) . ?
C15 C33 1.503(8) . ?
C60 H60 0.9500 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C14 H14 1.0000 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C6 H6 1.0000 . ?
C6 C5 1.574(9) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C62 H62 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.352(10) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C28 H28 0.9500 . ?
C28 C27 1.430(9) . ?
C27 H27 0.9500 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.543(10) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C4 1.531(9) . ?
C4 C30 1.472(11) . ?
C4 C29 1.547(10) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S2 N2 C58 C59 -138.0(4) . . . . ?
S2 N2 C58 C63 44.0(7) . . . . ?
S2 C36 C37 C38 -167.7(3) . . . . ?
S2 C36 C57 C56 54.1(5) . . . . ?
S2 C36 C41 C42 -64.5(4) . . . . ?
S2 C36 C41 C40 168.4(3) . . . . ?
S1 N1 C23 C24 -138.2(5) . . . . ?
S1 N1 C23 C28 42.9(8) . . . . ?
S1 C1 C22 C21 55.4(6) . . . . ?
S1 C1 C2 C3 -168.8(5) . . . . ?
S1 C1 C6 C7 -66.7(5) . . . . ?
S1 C1 C6 C5 169.3(4) . . . . ?
O3 S2 N2 C58 91.6(4) . . . . ?
O3 S2 C36 C37 63.4(4) . . . . ?
O3 S2 C36 C57 -173.3(3) . . . . ?
O3 S2 C36 C41 -56.0(3) . . . . ?
O1 S1 N1 C23 98.3(5) . . . . ?
O1 S1 C1 C22 174.0(3) . . . . ?
O1 S1 C1 C2 51.3(4) . . . . ?
O1 S1 C1 C6 -69.0(4) . . . . ?
N2 S2 C36 C37 -52.1(4) . . . . ?
N2 S2 C36 C57 71.2(3) . . . . ?
N2 S2 C36 C41 -171.5(3) . . . . ?
N2 C58 C59 C60 -179.3(5) . . . . ?
N2 C58 C63 C62 179.5(5) . . . . ?
N1 S1 C1 C22 61.8(4) . . . . ?
N1 S1 C1 C2 -60.9(4) . . . . ?
N1 S1 C1 C6 178.7(4) . . . . ?
N1 C23 C28 C27 177.8(6) . . . . ?
C46 C45 C54 C55 166.7(4) . . . . ?
C46 C45 C54 C69 -72.9(5) . . . . ?
C46 C45 C54 C53 47.0(6) . . . . ?
C46 C45 C44 C43 166.1(5) . . . . ?
C46 C51 C50 C67 -70.2(6) . . . . ?
C46 C51 C50 C49 52.8(5) . . . . ?
C46 C51 C50 C68 169.1(4) . . . . ?
C36 S2 N2 C58 -158.0(4) . . . . ?
C36 C37 C38 C39 55.9(6) . . . . ?
C36 C57 C56 C55 53.8(6) . . . . ?
C36 C41 C40 C39 -52.3(6) . . . . ?
C37 C36 C57 C56 176.4(4) . . . . ?
C37 C36 C41 C42 176.2(4) . . . . ?
C37 C36 C41 C40 49.1(5) . . . . ?
C37 C38 C39 C40 -53.9(5) . . . . ?
C37 C38 C39 C64 68.5(5) . . . . ?
C37 C38 C39 C65 -171.9(4) . . . . ?
C45 C46 C51 C52 60.5(5) . . . . ?
C45 C46 C51 C50 -165.0(4) . . . . ?
C45 C46 C47 C48 166.2(4) . . . . ?
C45 C54 C55 C42 59.8(5) . . . . ?
C45 C54 C55 C56 -177.1(4) . . . . ?
C45 C54 C55 C70 -58.2(5) . . . . ?
C45 C54 C53 C52 -46.5(6) . . . . ?
C54 C45 C44 C43 32.6(7) . . . . ?
C54 C55 C42 C41 154.5(4) . . . . ?
C54 C55 C42 C43 -31.6(6) . . . . ?
C54 C55 C56 C57 -158.6(4) . . . . ?
C58 C59 C60 C61 0.1(9) . . . . ?
C58 C63 C62 C61 -0.6(10) . . . . ?
C52 C51 C50 C67 62.3(6) . . . . ?
C52 C51 C50 C49 -174.7(4) . . . . ?
C52 C51 C50 C68 -58.4(6) . . . . ?
C57 C36 C37 C38 71.3(5) . . . . ?
C57 C36 C41 C42 51.6(5) . . . . ?
C57 C36 C41 C40 -75.4(5) . . . . ?
C11 C16 C17 C18 -67.1(7) . . . . ?
C11 C16 C15 C14 51.2(6) . . . . ?
C11 C16 C15 C32 -71.3(6) . . . . ?
C11 C16 C15 C33 168.3(5) . . . . ?
C11 C10 C9 C8 171.1(6) . . . . ?
C11 C12 C13 C14 -58.0(7) . . . . ?
C55 C54 C53 C52 -163.0(4) . . . . ?
C55 C42 C41 C36 -40.4(6) . . . . ?
C55 C42 C41 C40 86.5(5) . . . . ?
C55 C42 C43 C44 1.2(9) . . . . ?
C51 C46 C45 C54 -54.2(5) . . . . ?
C51 C46 C45 C44 175.2(4) . . . . ?
C51 C46 C47 C48 52.3(6) . . . . ?
C51 C52 C53 C54 56.4(6) . . . . ?
C51 C50 C49 O4 -177.8(4) . . . . ?
C51 C50 C49 C48 -56.1(5) . . . . ?
C38 C39 C40 C41 53.0(6) . . . . ?
C42 C55 C56 C57 -37.7(6) . . . . ?
C42 C41 C40 C39 -179.4(4) . . . . ?
C42 C43 C44 C45 -1.3(9) . . . . ?
C56 C55 C42 C41 33.0(6) . . . . ?
C56 C55 C42 C43 -153.1(5) . . . . ?
C59 C58 C63 C62 1.6(9) . . . . ?
C24 C23 C28 C27 -1.1(11) . . . . ?
C24 C25 C26 C27 2.2(11) . . . . ?
C69 C54 C55 C42 -59.9(5) . . . . ?
C69 C54 C55 C56 63.2(5) . . . . ?
C69 C54 C55 C70 -177.9(4) . . . . ?
C69 C54 C53 C52 73.9(5) . . . . ?
C53 C54 C55 C42 178.0(4) . . . . ?
C53 C54 C55 C56 -58.9(5) . . . . ?
C53 C54 C55 C70 60.0(5) . . . . ?
C53 C52 C51 C46 -63.2(5) . . . . ?
C53 C52 C51 C50 161.1(4) . . . . ?
C41 C36 C37 C38 -51.8(5) . . . . ?
C41 C36 C57 C56 -60.0(5) . . . . ?
C41 C42 C43 C44 175.2(5) . . . . ?
C47 C46 C45 C54 -168.6(4) . . . . ?
C47 C46 C45 C44 60.8(6) . . . . ?
C47 C46 C51 C52 174.5(4) . . . . ?
C47 C46 C51 C50 -51.0(6) . . . . ?
C47 C48 C49 O4 -176.3(4) . . . . ?
C47 C48 C49 C50 60.8(6) . . . . ?
C23 C24 C25 C26 -1.1(10) . . . . ?
C23 C28 C27 C26 2.3(13) . . . . ?
C70 C55 C42 C41 -83.8(5) . . . . ?
C70 C55 C42 C43 90.1(6) . . . . ?
C70 C55 C56 C57 79.0(5) . . . . ?
C19 C20 C7 C8 -31.9(7) . . . . ?
C19 C20 C7 C6 156.6(5) . . . . ?
C19 C20 C21 C22 -160.9(5) . . . . ?
C19 C10 C9 C8 35.2(8) . . . . ?
C16 C11 C10 C19 -51.7(6) . . . . ?
C16 C11 C10 C9 176.5(5) . . . . ?
C16 C11 C12 C13 53.1(6) . . . . ?
C16 C17 C18 C19 57.4(8) . . . . ?
C16 C15 C14 O2 -175.9(4) . . . . ?
C16 C15 C14 C13 -51.7(6) . . . . ?
C43 C42 C41 C36 145.6(5) . . . . ?
C43 C42 C41 C40 -87.5(6) . . . . ?
C66 C46 C45 C54 70.9(6) . . . . ?
C66 C46 C45 C44 -59.7(6) . . . . ?
C66 C46 C51 C52 -65.9(5) . . . . ?
C66 C46 C51 C50 68.6(5) . . . . ?
C66 C46 C47 C48 -69.7(5) . . . . ?
C1 S1 N1 C23 -153.8(5) . . . . ?
C1 C22 C21 C20 54.7(7) . . . . ?
C1 C2 C3 C4 56.1(8) . . . . ?
C1 C6 C5 C4 -55.0(8) . . . . ?
C63 C58 C59 C60 -1.3(8) . . . . ?
C20 C19 C10 C11 163.9(5) . . . . ?
C20 C19 C10 C9 -63.2(6) . . . . ?
C20 C19 C18 C17 -161.9(5) . . . . ?
C20 C7 C6 C1 -41.4(7) . . . . ?
C20 C7 C6 C5 82.0(7) . . . . ?
C67 C50 C49 O4 -52.5(5) . . . . ?
C67 C50 C49 C48 69.2(5) . . . . ?
C10 C11 C16 C17 61.2(6) . . . . ?
C10 C11 C16 C15 -165.9(5) . . . . ?
C10 C11 C12 C13 165.4(5) . . . . ?
C10 C19 C20 C7 60.9(5) . . . . ?
C10 C19 C20 C21 -177.4(4) . . . . ?
C10 C19 C20 C35 -59.8(6) . . . . ?
C10 C19 C18 C17 -44.1(7) . . . . ?
C64 C39 C40 C41 -69.8(5) . . . . ?
C12 C11 C16 C17 174.8(5) . . . . ?
C12 C11 C16 C15 -52.3(6) . . . . ?
C12 C11 C10 C19 -165.7(5) . . . . ?
C12 C11 C10 C9 62.5(7) . . . . ?
C12 C13 C14 O2 -175.0(5) . . . . ?
C12 C13 C14 C15 57.9(7) . . . . ?
C25 C24 C23 N1 -178.4(6) . . . . ?
C25 C24 C23 C28 0.6(9) . . . . ?
C25 C26 C27 C28 -2.9(12) . . . . ?
C8 C7 C6 C1 147.1(6) . . . . ?
C8 C7 C6 C5 -89.5(8) . . . . ?
C49 C48 C47 C46 -59.0(6) . . . . ?
C7 C20 C21 C22 -40.3(6) . . . . ?
C7 C8 C9 C10 -4.5(12) . . . . ?
C7 C6 C5 C4 179.9(6) . . . . ?
C17 C16 C15 C14 -177.9(5) . . . . ?
C17 C16 C15 C32 59.6(7) . . . . ?
C17 C16 C15 C33 -60.8(7) . . . . ?
C22 C1 C2 C3 71.1(7) . . . . ?
C22 C1 C6 C7 49.3(6) . . . . ?
C22 C1 C6 C5 -74.8(6) . . . . ?
C2 C1 C22 C21 176.0(5) . . . . ?
C2 C1 C6 C7 175.2(5) . . . . ?
C2 C1 C6 C5 51.1(7) . . . . ?
C2 C3 C4 C5 -55.7(8) . . . . ?
C2 C3 C4 C30 69.7(8) . . . . ?
C2 C3 C4 C29 -170.6(5) . . . . ?
C15 C16 C17 C18 158.4(5) . . . . ?
C60 C61 C62 C63 -0.6(10) . . . . ?
C65 C39 C40 C41 169.9(4) . . . . ?
C18 C19 C20 C7 -179.1(5) . . . . ?
C18 C19 C20 C21 -57.5(6) . . . . ?
C18 C19 C20 C35 60.2(6) . . . . ?
C18 C19 C10 C11 43.8(7) . . . . ?
C18 C19 C10 C9 176.7(5) . . . . ?
C68 C50 C49 O4 65.9(5) . . . . ?
C68 C50 C49 C48 -172.4(4) . . . . ?
C44 C45 C54 C55 -61.5(5) . . . . ?
C44 C45 C54 C69 58.9(6) . . . . ?
C44 C45 C54 C53 178.8(4) . . . . ?
C34 C19 C20 C7 -60.1(6) . . . . ?
C34 C19 C20 C21 61.6(6) . . . . ?
C34 C19 C20 C35 179.2(5) . . . . ?
C34 C19 C10 C11 -74.6(6) . . . . ?
C34 C19 C10 C9 58.3(6) . . . . ?
C34 C19 C18 C17 76.4(6) . . . . ?
C6 C1 C22 C21 -58.2(6) . . . . ?
C6 C1 C2 C3 -53.2(7) . . . . ?
C6 C5 C4 C3 56.3(9) . . . . ?
C6 C5 C4 C30 -67.2(8) . . . . ?
C6 C5 C4 C29 171.8(7) . . . . ?
C21 C20 C7 C8 -152.9(6) . . . . ?
C21 C20 C7 C6 35.5(7) . . . . ?
C35 C20 C7 C8 91.6(7) . . . . ?
C35 C20 C7 C6 -80.0(6) . . . . ?
C35 C20 C21 C22 76.9(6) . . . . ?
C31 C11 C16 C17 -63.4(6) . . . . ?
C31 C11 C16 C15 69.5(6) . . . . ?
C31 C11 C10 C19 73.3(7) . . . . ?
C31 C11 C10 C9 -58.5(7) . . . . ?
C31 C11 C12 C13 -71.4(7) . . . . ?
C62 C61 C60 C59 0.9(9) . . . . ?
C32 C15 C14 O2 -53.0(6) . . . . ?
C32 C15 C14 C13 71.2(6) . . . . ?
C9 C8 C7 C20 3.3(11) . . . . ?
C9 C8 C7 C6 175.1(7) . . . . ?
C33 C15 C14 O2 67.2(6) . . . . ?
C33 C15 C14 C13 -168.7(5) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-8.6913 -3.9273 1.6655 0.0497 0.1988 0.9788
0.0370 -2.4682 -16.3990 0.2262 0.9428 -0.2450
8.6404 4.2793 0.8182 -0.0836 -0.3400 -0.9367
0.1177 2.5395 16.3788 -0.2273 -0.9468 0.2277
-7.8124 -5.9500 4.1065 -0.1759 0.1327 0.9754
-2.3082 12.0636 3.8246 0.7919 -0.6083 0.0535
8.2494 4.3204 -4.7070 0.0660 -0.0482 -0.9967
2.1665 -12.1295 -3.7422 -0.7925 0.6087 -0.0365
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 -0.241 -0.013 0.260 429.2 131.2 '3 CH2Cl2'
2 -0.259 0.013 0.760 429.2 131.4 '3 CH2Cl2'
3 0.241 0.487 0.240 429.2 131.0 '3 CH2Cl2'
4 0.259 0.513 0.740 429.2 131.6 '3 CH2Cl2'
5 0.153 0.780 0.903 7.1 0.0 ?
6 0.236 0.780 0.604 7.1 0.6 ?
7 0.264 0.220 0.104 7.1 0.6 ?
8 0.347 0.220 0.403 7.1 0.0 ?
9 0.653 0.720 0.097 7.1 0.0 ?
10 0.736 0.720 0.396 7.1 0.6 ?
11 0.764 0.280 0.896 7.1 0.6 ?
12 0.847 0.280 0.597 7.1 0.0 ?
