#------------------------------------------------------------------------------
#$Date: 2020-09-26 01:55:25 +0300 (Sat, 26 Sep 2020) $
#$Revision: 256769 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/91/1559199.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_1559199
loop_
_publ_author_name
'Fang, Zhuangjie'
'Jiang, Xiaodong'
'Zhang, Qingbo'
'Zhang, Liping'
'Zhang, Wenjun'
'Yang, Chunfang'
'Zhang, Haibo'
'Zhu, Yiguang'
'Zhang, Changsheng'
_publ_section_title
;
 S-Bridged Thioether and Structure-Diversified Angucyclinone
 Derivatives from the South China Sea-Derived Micromonospora
 echinospora SCSIO 04089.
;
_journal_name_full               'Journal of natural products'
_journal_paper_doi               10.1021/acs.jnatprod.0c00719
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_moiety         '2(C20 H18 O7 S)'
_chemical_formula_sum            'C40 H36 O14 S2'
_chemical_formula_weight         804.81
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-08-31
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.05620(10)
_cell_length_b                   20.57850(10)
_cell_length_c                   24.1665(3)
_cell_measurement_reflns_used    19528
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      79.0240
_cell_measurement_theta_min      3.6870
_cell_volume                     3509.12(7)
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_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      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -89.00  17.00   0.50    0.50    --    0.00 -38.00  90.00  212
  2  ω    -33.00  31.00   0.50    0.50    --    0.00 -82.00 -60.00  128
  3  ω    -46.00  29.00   0.50    0.50    --    0.00 -77.00  90.00  150
  4  ω     17.00 130.00   0.50    0.50    --  106.20 -61.00-180.00  226
  5  ω     17.00 130.00   0.50    0.50    --  106.20 -15.00-180.00  226
  6  ω     17.00 136.00   0.50    0.50    --  106.20 -77.00-180.00  238
  7  ω     17.00 123.00   0.50    0.50    --  106.20 -30.00 -90.00  212
  8  ω     89.00 196.00   0.50    0.50    --  106.20  40.00 159.42  214
  9  ω     17.00 126.00   0.50    0.50    --  106.20 -45.00 -90.00  218
 10  ω     17.00 123.00   0.50    0.50    --  106.20 -30.00 150.00  212
 11  ω    -33.00  31.00   0.50    0.50    --    0.00 -82.00 150.00  128
 12  ω    -46.00  29.00   0.50    0.50    --    0.00 -77.00-150.00  150
 13  ω    -33.00  31.00   0.50    0.50    --    0.00 -82.00   0.00  128
 14  ω     83.00 123.00   0.50    0.50    --  106.20  15.00  30.00   80
 15  ω     80.00 196.00   0.50    0.50    --  106.20  77.00-150.00  232
 16  ω     83.00 196.00   0.50    0.50    --  106.20  15.00 -60.00  226
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1446514000
_diffrn_orient_matrix_UB_12      0.0524357000
_diffrn_orient_matrix_UB_13      -0.0168669000
_diffrn_orient_matrix_UB_21      -0.1391135000
_diffrn_orient_matrix_UB_22      -0.0533961000
_diffrn_orient_matrix_UB_23      -0.0186387000
_diffrn_orient_matrix_UB_31      -0.0858818000
_diffrn_orient_matrix_UB_32      -0.0018901000
_diffrn_orient_matrix_UB_33      0.0585953000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            35646
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.341
_diffrn_reflns_theta_min         2.820
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.031
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80163
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_description       block
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details
;
 Flack x determined using 2893 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.001(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     520
_refine_ls_number_reflns         7494
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0412
_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)+(0.0486P)²+2.7002P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1048
_refine_ls_wR_factor_ref         0.1062
_reflns_Friedel_coverage         0.755
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.976
_reflns_number_gt                7090
_reflns_number_total             7494
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            np0c00719_si_002.cif
_cod_data_source_block           fzj_5d-1-1
_cod_database_code               1559199
_shelx_shelxl_version_number     2018/1
_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.
;
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_olex2_refinement_description
;
1. 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, All O(H) groups
2. Restrained distances
 C01F-C01K \\sim C01L-C01K
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C01K) = Uanis(C01L)
4. Others
 Sof(H01E)=Sof(H01F)=Sof(C01L)=Sof(H01J)=Sof(H01K)=Sof(H01L)=1-FVAR(1)
 Sof(H01C)=Sof(H01D)=Sof(C01K)=Sof(H01G)=Sof(H01H)=Sof(H01I)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C00K(H00B,H00C), C00Y(H00D,H00E), C011(H01M,H01N), C018(H01O,H01P), C019(H01Q,
 H01R), C01A(H01S,H01T), C01D(H01A,H01B), C01F(H01C,H01D), C01F(H01E,H01F)
5.b Aromatic/amide H refined with riding coordinates:
 C00S(H00S), C00U(H00U), C010(H010), C01H(H01X), C01I(H01Y), C01J(H01Z)
5.c Idealised Me refined as rotating group:
 C01G(H01U,H01V,H01W), C01K(H01G,H01H,H01I), C01L(H01J,H01K,H01L)
5.d Idealised tetrahedral OH refined as rotating group:
 O003(H003), O004(H004), O007(H007), O009(H009), O00A(H00A), O00B(H00F),
 O00C(H00G), O00G(H00H)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.286
_oxdiff_exptl_absorpt_empirical_full_min 0.843
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
S001 S 0.76289(13) 0.48125(4) 0.59274(3) 0.02490(18) Uani 1 1 d . . . . .
S002 S 0.68479(13) 0.60143(4) 0.71545(4) 0.0283(2) Uani 1 1 d . . . . .
O003 O 0.9451(3) 0.67590(11) 0.85202(10) 0.0227(5) Uani 1 1 d . . . . .
H003 H 1.060267 0.672044 0.849021 0.034 Uiso 1 1 calc GR . . . .
O004 O 0.3443(3) 0.63081(11) 0.87582(10) 0.0247(5) Uani 1 1 d . . . . .
H004 H 0.327816 0.591715 0.880256 0.037 Uiso 1 1 calc GR . . . .
O005 O 0.4147(4) 0.50994(11) 0.86347(11) 0.0280(5) Uani 1 1 d . . . . .
O006 O 1.0958(4) 0.57075(12) 0.78038(12) 0.0317(6) Uani 1 1 d . . . . .
O007 O 0.9169(4) 0.35101(12) 0.47491(11) 0.0308(6) Uani 1 1 d . . . . .
H007 H 1.021482 0.335326 0.481302 0.046 Uiso 1 1 calc GR . . . .
O008 O 1.1604(4) 0.71669(12) 0.76899(11) 0.0297(6) Uani 1 1 d . . . . .
O009 O 0.7811(4) 0.78862(10) 0.80942(11) 0.0274(5) Uani 1 1 d . . . . .
H009 H 0.831995 0.788193 0.839926 0.041 Uiso 1 1 calc GR . . . .
O00A O 0.4675(4) 0.38837(12) 0.84239(12) 0.0327(6) Uani 1 1 d . . . . .
H00A H 0.408995 0.420491 0.852951 0.049 Uiso 1 1 calc GR . . . .
O00B O 0.6395(4) 0.27897(11) 0.53301(11) 0.0349(6) Uani 1 1 d . . . . .
H00F H 0.688944 0.263448 0.505298 0.052 Uiso 1 1 calc GR . . . .
O00C O 0.4282(4) 0.45737(13) 0.42256(12) 0.0350(6) Uani 1 1 d . . . . .
H00G H 0.444204 0.496419 0.417685 0.053 Uiso 1 1 calc GR . . . .
O00D O 1.0780(4) 0.31242(12) 0.57115(12) 0.0326(6) Uani 1 1 d . . . . .
O00E O 0.5851(4) 0.56700(13) 0.43194(11) 0.0359(6) Uani 1 1 d . . . . .
O00F O 1.1698(4) 0.44719(13) 0.52479(13) 0.0395(7) Uani 1 1 d . . . . .
O00G O 0.7420(5) 0.67904(14) 0.44348(15) 0.0521(8) Uani 1 1 d . . . . .
H00H H 0.660251 0.653281 0.433477 0.078 Uiso 1 1 calc GR . . . .
C00H C 0.6365(5) 0.40679(16) 0.82202(15) 0.0256(7) Uani 1 1 d . . . . .
C00I C 1.0042(5) 0.69745(15) 0.75558(15) 0.0235(7) Uani 1 1 d . . . . .
C00J C 0.8622(5) 0.67503(15) 0.79950(14) 0.0217(7) Uani 1 1 d . . . . .
C00K C 0.5554(5) 0.71052(15) 0.84292(14) 0.0230(7) Uani 1 1 d . . . . .
H00B H 0.604641 0.725101 0.878275 0.028 Uiso 1 1 calc R . . . .
H00C H 0.441139 0.735197 0.835416 0.028 Uiso 1 1 calc R . . . .
C00L C 0.9316(5) 0.55607(15) 0.78865(14) 0.0235(7) Uani 1 1 d . . . . .
C00M C 0.8715(5) 0.48717(15) 0.79618(14) 0.0232(7) Uani 1 1 d . . . . .
C00N C 0.7108(5) 0.54100(16) 0.46256(15) 0.0284(8) Uani 1 1 d . . . . .
C00O C 0.6132(5) 0.59158(15) 0.82707(14) 0.0207(6) Uani 1 1 d . . . . .
C00P C 0.6950(5) 0.47438(16) 0.47946(13) 0.0228(6) Uani 1 1 d . . . . .
C00Q C 0.7760(5) 0.60688(15) 0.78854(14) 0.0218(6) Uani 1 1 d . . . . .
C00R C 0.5034(5) 0.64042(16) 0.84786(14) 0.0217(6) Uani 1 1 d . . . . .
C00S C 0.9349(6) 0.37398(17) 0.78369(17) 0.0310(8) Uani 1 1 d . . . . .
H00S H 1.015888 0.341044 0.772064 0.037 Uiso 1 1 calc R . . . .
C00T C 0.8308(5) 0.44943(15) 0.52279(14) 0.0228(7) Uani 1 1 d . . . . .
C00U C 0.7590(6) 0.35829(16) 0.80422(15) 0.0296(8) Uani 1 1 d . . . . .
H00U H 0.721922 0.314983 0.806204 0.036 Uiso 1 1 calc R . . . .
C00V C 0.7009(5) 0.72630(15) 0.79828(14) 0.0227(7) Uani 1 1 d . . . . .
C00W C 0.9386(5) 0.34666(16) 0.57540(16) 0.0264(7) Uani 1 1 d . . . . .
C00X C 1.0271(5) 0.47851(18) 0.51678(16) 0.0290(7) Uani 1 1 d . . . . .
C00Y C 0.9290(5) 0.70120(17) 0.69745(15) 0.0270(7) Uani 1 1 d . . . . .
H00D H 0.994278 0.669770 0.674399 0.032 Uiso 1 1 calc R . . . .
H00E H 0.952863 0.744155 0.682454 0.032 Uiso 1 1 calc R . . . .
C00Z C 0.7170(5) 0.68745(17) 0.69658(15) 0.0285(8) Uani 1 1 d . . . . .
C010 C 0.9937(6) 0.43855(16) 0.78002(15) 0.0277(7) Uani 1 1 d . . . . .
H010 H 1.113902 0.448657 0.766820 0.033 Uiso 1 1 calc R . . . .
C011 C 0.5734(6) 0.42164(18) 0.67626(16) 0.0311(8) Uani 1 1 d . . . . .
H01M H 0.542597 0.381582 0.695413 0.037 Uiso 1 1 calc R . . . .
H01N H 0.663090 0.445255 0.699089 0.037 Uiso 1 1 calc R . . . .
C012 C 0.6893(5) 0.47269(15) 0.81718(14) 0.0226(7) Uani 1 1 d . . . . .
C013 C 0.5527(5) 0.43578(17) 0.45933(14) 0.0265(7) Uani 1 1 d . . . . .
C014 C 0.5639(5) 0.52477(16) 0.83709(13) 0.0213(6) Uani 1 1 d . . . . .
C015 C 0.8752(6) 0.57955(18) 0.47915(18) 0.0341(8) Uani 1 1 d . . . . .
C016 C 0.8371(5) 0.37373(16) 0.52422(14) 0.0254(7) Uani 1 1 d . . . . .
C017 C 0.6701(5) 0.40449(16) 0.62139(14) 0.0254(7) Uani 1 1 d . . . . .
C018 C 0.8415(5) 0.36011(16) 0.62970(15) 0.0284(7) Uani 1 1 d . . . . .
H01O H 0.930250 0.380600 0.654905 0.034 Uiso 1 1 calc R . . . .
H01P H 0.800589 0.319458 0.646128 0.034 Uiso 1 1 calc R . . . .
C019 C 0.5336(5) 0.37423(17) 0.57963(15) 0.0271(7) Uani 1 1 d . . . . .
H01Q H 0.465800 0.338931 0.597409 0.033 Uiso 1 1 calc R . . . .
H01R H 0.441113 0.406666 0.568705 0.033 Uiso 1 1 calc R . . . .
C01A C 0.5266(6) 0.36657(17) 0.47481(16) 0.0294(8) Uani 1 1 d . . . . .
H01S H 0.571500 0.339318 0.444799 0.035 Uiso 1 1 calc R . . . .
H01T H 0.392444 0.358033 0.479719 0.035 Uiso 1 1 calc R . . . .
C01B C 0.6316(5) 0.34818(15) 0.52787(15) 0.0249(7) Uani 1 1 d . . . . .
C01C C 1.0320(6) 0.54923(19) 0.50379(19) 0.0368(9) Uani 1 1 d . . . . .
C01D C 0.6145(5) 0.72970(17) 0.73990(15) 0.0275(7) Uani 1 1 d . . . . .
H01A H 0.616475 0.774536 0.727527 0.033 Uiso 1 1 calc R . . . .
H01B H 0.483016 0.716149 0.741902 0.033 Uiso 1 1 calc R . . . .
C01E C 0.8839(7) 0.6466(2) 0.4679(2) 0.0468(11) Uani 1 1 d . . . . .
C01F C 0.6282(7) 0.6978(2) 0.63927(17) 0.0391(9) Uani 1 1 d D . . . .
H01C H 0.494881 0.686702 0.641893 0.047 Uiso 0.617(7) 1 calc R . P A 1
H01D H 0.635274 0.743831 0.630836 0.047 Uiso 0.617(7) 1 calc R . P A 1
H01E H 0.630237 0.743998 0.631277 0.047 Uiso 0.383(7) 1 calc R . P A 2
H01F H 0.708427 0.676636 0.612122 0.047 Uiso 0.383(7) 1 calc R . P A 2
C01G C 0.3942(6) 0.4619(2) 0.67107(19) 0.0403(10) Uani 1 1 d . . . . .
H01U H 0.417753 0.498524 0.647416 0.060 Uiso 1 1 calc GR . . . .
H01V H 0.356384 0.477012 0.707010 0.060 Uiso 1 1 calc GR . . . .
H01W H 0.294978 0.435749 0.655512 0.060 Uiso 1 1 calc GR . . . .
C01H C 1.1925(7) 0.5839(2) 0.5168(3) 0.0666(17) Uani 1 1 d . . . . .
H01X H 1.296908 0.563366 0.532472 0.080 Uiso 1 1 calc R . . . .
C01I C 1.0444(9) 0.6808(2) 0.4828(3) 0.075(2) Uani 1 1 d . . . . .
H01Y H 1.049193 0.725442 0.476666 0.090 Uiso 1 1 calc R . . . .
C01J C 1.1958(9) 0.6503(3) 0.5062(4) 0.091(3) Uani 1 1 d . . . . .
H01Z H 1.303111 0.674233 0.515258 0.109 Uiso 1 1 calc R . . . .
C01K C 0.7054(11) 0.6633(3) 0.5934(3) 0.0392(13) Uani 0.617(7) 1 d D . P A 1
H01G H 0.836532 0.674554 0.589049 0.059 Uiso 0.617(7) 1 calc GR . P A 1
H01H H 0.637168 0.674574 0.560421 0.059 Uiso 0.617(7) 1 calc GR . P A 1
H01I H 0.694444 0.617389 0.599883 0.059 Uiso 0.617(7) 1 calc GR . P A 1
C01L C 0.4325(17) 0.6743(5) 0.6312(5) 0.0392(13) Uani 0.383(7) 1 d D . P A 2
H01J H 0.424553 0.629476 0.642134 0.059 Uiso 0.383(7) 1 calc GR . P A 2
H01K H 0.398277 0.678298 0.592932 0.059 Uiso 0.383(7) 1 calc GR . P A 2
H01L H 0.347274 0.699665 0.653391 0.059 Uiso 0.383(7) 1 calc GR . P A 2
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'
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
_geom_angle_publ_flag
C017 S001 C00T 97.48(15) . . ?
C00Z S002 C00Q 97.64(15) . . ?
C00J O003 H003 109.5 . . ?
C00R O004 H004 109.5 . . ?
C016 O007 H007 109.5 . . ?
C00V O009 H009 109.5 . . ?
C00H O00A H00A 109.5 . . ?
C01B O00B H00F 109.5 . . ?
C013 O00C H00G 109.5 . . ?
C01E O00G H00H 109.5 . . ?
O00A C00H C00U 117.6(3) . . ?
O00A C00H C012 122.3(3) . . ?
C00U C00H C012 120.1(3) . . ?
O008 C00I C00J 120.5(3) . . ?
O008 C00I C00Y 123.6(3) . . ?
C00Y C00I C00J 115.6(3) . . ?
O003 C00J C00I 110.6(3) . . ?
O003 C00J C00Q 109.3(3) . . ?
O003 C00J C00V 108.4(3) . . ?
C00I C00J C00Q 114.2(3) . . ?
C00I C00J C00V 105.2(3) . . ?
C00Q C00J C00V 108.9(3) . . ?
H00B C00K H00C 107.5 . . ?
C00R C00K H00B 108.4 . . ?
C00R C00K H00C 108.4 . . ?
C00R C00K C00V 115.3(3) . . ?
C00V C00K H00B 108.4 . . ?
C00V C00K H00C 108.4 . . ?
O006 C00L C00M 121.9(3) . . ?
O006 C00L C00Q 121.3(3) . . ?
C00M C00L C00Q 116.7(3) . . ?
C010 C00M C00L 118.6(3) . . ?
C010 C00M C012 121.2(3) . . ?
C012 C00M C00L 120.2(3) . . ?
O00E C00N C00P 120.8(4) . . ?
O00E C00N C015 119.0(3) . . ?
C00P C00N C015 120.2(3) . . ?
C00R C00O C00Q 120.3(3) . . ?
C00R C00O C014 120.3(3) . . ?
C014 C00O C00Q 119.1(3) . . ?
C00N C00P C00T 118.2(3) . . ?
C013 C00P C00N 120.7(3) . . ?
C013 C00P C00T 121.0(3) . . ?
C00J C00Q S002 110.4(2) . . ?
C00L C00Q S002 102.0(2) . . ?
C00L C00Q C00J 109.8(3) . . ?
C00O C00Q S002 107.8(2) . . ?
C00O C00Q C00J 112.4(3) . . ?
C00O C00Q C00L 113.9(3) . . ?
O004 C00R C00K 113.2(3) . . ?
O004 C00R C00O 124.0(3) . . ?
C00O C00R C00K 122.8(3) . . ?
C00U C00S H00S 119.5 . . ?
C00U C00S C010 121.0(3) . . ?
C010 C00S H00S 119.5 . . ?
C00P C00T S001 110.1(2) . . ?
C00P C00T C00X 112.3(3) . . ?
C00P C00T C016 111.9(3) . . ?
C00X C00T S001 100.5(2) . . ?
C00X C00T C016 111.8(3) . . ?
C016 C00T S001 109.6(2) . . ?
C00H C00U H00U 119.8 . . ?
C00S C00U C00H 120.3(3) . . ?
C00S C00U H00U 119.8 . . ?
O009 C00V C00J 108.5(3) . . ?
O009 C00V C00K 109.0(3) . . ?
O009 C00V C01D 106.8(3) . . ?
C00K C00V C00J 109.6(3) . . ?
C00K C00V C01D 113.1(3) . . ?
C01D C00V C00J 109.8(3) . . ?
O00D C00W C016 121.4(3) . . ?
O00D C00W C018 123.3(3) . . ?
C018 C00W C016 115.1(3) . . ?
O00F C00X C00T 122.3(3) . . ?
O00F C00X C01C 122.3(3) . . ?
C01C C00X C00T 115.3(3) . . ?
C00I C00Y H00D 109.6 . . ?
C00I C00Y H00E 109.6 . . ?
C00I C00Y C00Z 110.5(3) . . ?
H00D C00Y H00E 108.1 . . ?
C00Z C00Y H00D 109.6 . . ?
C00Z C00Y H00E 109.6 . . ?
C00Y C00Z S002 107.2(2) . . ?
C00Y C00Z C01D 110.3(3) . . ?
C00Y C00Z C01F 112.8(3) . . ?
C01D C00Z S002 108.4(2) . . ?
C01F C00Z S002 107.9(3) . . ?
C01F C00Z C01D 110.1(3) . . ?
C00M C010 C00S 119.2(3) . . ?
C00M C010 H010 120.4 . . ?
C00S C010 H010 120.4 . . ?
H01M C011 H01N 107.5 . . ?
C017 C011 H01M 108.5 . . ?
C017 C011 H01N 108.5 . . ?
C01G C011 H01M 108.5 . . ?
C01G C011 H01N 108.5 . . ?
C01G C011 C017 115.2(3) . . ?
C00H C012 C00M 118.2(3) . . ?
C00H C012 C014 121.0(3) . . ?
C00M C012 C014 120.7(3) . . ?
O00C C013 C00P 122.0(3) . . ?
O00C C013 C01A 114.1(3) . . ?
C00P C013 C01A 123.9(3) . . ?
O005 C014 C00O 121.0(3) . . ?
O005 C014 C012 119.2(3) . . ?
C00O C014 C012 119.7(3) . . ?
C01C C015 C00N 120.1(3) . . ?
C01C C015 C01E 118.9(4) . . ?
C01E C015 C00N 120.9(4) . . ?
O007 C016 C00T 109.1(3) . . ?
O007 C016 C00W 112.2(3) . . ?
O007 C016 C01B 108.2(3) . . ?
C00W C016 C00T 113.2(3) . . ?
C00W C016 C01B 105.6(3) . . ?
C01B C016 C00T 108.3(3) . . ?
C011 C017 S001 106.6(2) . . ?
C018 C017 S001 106.3(2) . . ?
C018 C017 C011 112.1(3) . . ?
C019 C017 S001 109.0(2) . . ?
C019 C017 C011 112.6(3) . . ?
C019 C017 C018 110.0(3) . . ?
C00W C018 C017 110.8(3) . . ?
C00W C018 H01O 109.5 . . ?
C00W C018 H01P 109.5 . . ?
C017 C018 H01O 109.5 . . ?
C017 C018 H01P 109.5 . . ?
H01O C018 H01P 108.1 . . ?
C017 C019 H01Q 108.9 . . ?
C017 C019 H01R 108.9 . . ?
H01Q C019 H01R 107.7 . . ?
C01B C019 C017 113.5(3) . . ?
C01B C019 H01Q 108.9 . . ?
C01B C019 H01R 108.9 . . ?
C013 C01A H01S 109.0 . . ?
C013 C01A H01T 109.0 . . ?
C013 C01A C01B 112.9(3) . . ?
H01S C01A H01T 107.8 . . ?
C01B C01A H01S 109.0 . . ?
C01B C01A H01T 109.0 . . ?
O00B C01B C016 107.9(3) . . ?
O00B C01B C019 107.2(3) . . ?
O00B C01B C01A 109.8(3) . . ?
C019 C01B C016 110.7(3) . . ?
C019 C01B C01A 112.4(3) . . ?
C01A C01B C016 108.8(3) . . ?
C015 C01C C00X 120.4(4) . . ?
C01H C01C C00X 118.6(4) . . ?
C01H C01C C015 121.1(4) . . ?
C00V C01D C00Z 114.3(3) . . ?
C00V C01D H01A 108.7 . . ?
C00V C01D H01B 108.7 . . ?
C00Z C01D H01A 108.7 . . ?
C00Z C01D H01B 108.7 . . ?
H01A C01D H01B 107.6 . . ?
O00G C01E C015 122.7(4) . . ?
O00G C01E C01I 118.2(4) . . ?
C01I C01E C015 119.1(4) . . ?
C00Z C01F H01C 107.7 . . ?
C00Z C01F H01D 107.7 . . ?
C00Z C01F H01E 108.0 . . ?
C00Z C01F H01F 108.0 . . ?
H01C C01F H01D 107.1 . . ?
H01E C01F H01F 107.3 . . ?
C01K C01F C00Z 118.4(4) . . ?
C01K C01F H01C 107.7 . . ?
C01K C01F H01D 107.7 . . ?
C01L C01F C00Z 117.1(5) . . ?
C01L C01F H01E 108.0 . . ?
C01L C01F H01F 108.0 . . ?
C011 C01G H01U 109.5 . . ?
C011 C01G H01V 109.5 . . ?
C011 C01G H01W 109.5 . . ?
H01U C01G H01V 109.5 . . ?
H01U C01G H01W 109.5 . . ?
H01V C01G H01W 109.5 . . ?
C01C C01H H01X 120.6 . . ?
C01C C01H C01J 118.8(5) . . ?
C01J C01H H01X 120.6 . . ?
C01E C01I H01Y 119.5 . . ?
C01J C01I C01E 121.0(4) . . ?
C01J C01I H01Y 119.5 . . ?
C01H C01J H01Z 119.4 . . ?
C01I C01J C01H 121.2(5) . . ?
C01I C01J H01Z 119.4 . . ?
C01F C01K H01G 109.5 . . ?
C01F C01K H01H 109.5 . . ?
C01F C01K H01I 109.5 . . ?
H01G C01K H01H 109.5 . . ?
H01G C01K H01I 109.5 . . ?
H01H C01K H01I 109.5 . . ?
C01F C01L H01J 109.5 . . ?
C01F C01L H01K 109.5 . . ?
C01F C01L H01L 109.5 . . ?
H01J C01L H01K 109.5 . . ?
H01J C01L H01L 109.5 . . ?
H01K C01L H01L 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
S001 C00T 1.875(4) . ?
S001 C017 1.845(3) . ?
S002 C00Q 1.883(3) . ?
S002 C00Z 1.842(4) . ?
O003 H003 0.8200 . ?
O003 C00J 1.398(4) . ?
O004 H004 0.8200 . ?
O004 C00R 1.325(4) . ?
O005 C014 1.268(4) . ?
O006 C00L 1.214(4) . ?
O007 H007 0.8200 . ?
O007 C016 1.398(4) . ?
O008 C00I 1.215(4) . ?
O009 H009 0.8200 . ?
O009 C00V 1.427(4) . ?
O00A H00A 0.8200 . ?
O00A C00H 1.345(4) . ?
O00B H00F 0.8200 . ?
O00B C01B 1.431(4) . ?
O00C H00G 0.8200 . ?
O00C C013 1.326(4) . ?
O00D C00W 1.214(4) . ?
O00E C00N 1.273(5) . ?
O00F C00X 1.212(5) . ?
O00G H00H 0.8200 . ?
O00G C01E 1.340(6) . ?
C00H C00U 1.389(5) . ?
C00H C012 1.411(4) . ?
C00I C00J 1.531(5) . ?
C00I C00Y 1.504(5) . ?
C00J C00Q 1.551(4) . ?
C00J C00V 1.552(5) . ?
C00K H00B 0.9700 . ?
C00K H00C 0.9700 . ?
C00K C00R 1.493(4) . ?
C00K C00V 1.524(5) . ?
C00L C00M 1.491(4) . ?
C00L C00Q 1.516(5) . ?
C00M C010 1.377(5) . ?
C00M C012 1.414(5) . ?
C00N C00P 1.435(5) . ?
C00N C015 1.461(6) . ?
C00O C00Q 1.512(5) . ?
C00O C00R 1.365(5) . ?
C00O C014 1.439(4) . ?
C00P C00T 1.510(5) . ?
C00P C013 1.369(5) . ?
C00S H00S 0.9300 . ?
C00S C00U 1.375(6) . ?
C00S C010 1.395(5) . ?
C00T C00X 1.516(5) . ?
C00T C016 1.559(4) . ?
C00U H00U 0.9300 . ?
C00V C01D 1.539(5) . ?
C00W C016 1.534(5) . ?
C00W C018 1.506(5) . ?
C00X C01C 1.489(5) . ?
C00Y H00D 0.9700 . ?
C00Y H00E 0.9700 . ?
C00Y C00Z 1.523(5) . ?
C00Z C01D 1.541(5) . ?
C00Z C01F 1.535(5) . ?
C010 H010 0.9300 . ?
C011 H01M 0.9700 . ?
C011 H01N 0.9700 . ?
C011 C017 1.533(5) . ?
C011 C01G 1.518(6) . ?
C012 C014 1.471(5) . ?
C013 C01A 1.484(5) . ?
C015 C01C 1.403(6) . ?
C015 C01E 1.408(5) . ?
C016 C01B 1.545(5) . ?
C017 C018 1.529(5) . ?
C017 C019 1.528(5) . ?
C018 H01O 0.9700 . ?
C018 H01P 0.9700 . ?
C019 H01Q 0.9700 . ?
C019 H01R 0.9700 . ?
C019 C01B 1.527(5) . ?
C01A H01S 0.9700 . ?
C01A H01T 0.9700 . ?
C01A C01B 1.529(5) . ?
C01C C01H 1.375(6) . ?
C01D H01A 0.9700 . ?
C01D H01B 0.9700 . ?
C01E C01I 1.381(8) . ?
C01F H01C 0.9700 . ?
C01F H01D 0.9700 . ?
C01F H01E 0.9700 . ?
C01F H01F 0.9700 . ?
C01F C01K 1.425(8) . ?
C01F C01L 1.477(13) . ?
C01G H01U 0.9600 . ?
C01G H01V 0.9600 . ?
C01G H01W 0.9600 . ?
C01H H01X 0.9300 . ?
C01H C01J 1.389(7) . ?
C01I H01Y 0.9300 . ?
C01I C01J 1.363(9) . ?
C01J H01Z 0.9300 . ?
C01K H01G 0.9600 . ?
C01K H01H 0.9600 . ?
C01K H01I 0.9600 . ?
C01L H01J 0.9600 . ?
C01L H01K 0.9600 . ?
C01L H01L 0.9600 . ?
