#------------------------------------------------------------------------------
#$Date: 2021-09-06 15:25:28 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268921 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/81/7158138.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_7158138
loop_
_publ_author_name
'Wang, Lu'
'Huang, Yanbing'
'Zhang, Liping'
'Liu, Zhiwen'
'Liu, Wei'
'Xu, Huixin'
'Zhang, Qingbo'
'Zhang, Haibo'
'Yan, Yan'
'Liu, Zhiyong'
'Zhang, Tianyu'
'Zhang, Wenjun'
'Zhang, Changsheng'
_publ_section_title
;
 Structures and absolute configurations of phomalones from the
 coral-associated fungus Parengyodontium album sp. SCSIO 40430.
;
_journal_issue                   27
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              6030
_journal_page_last               6037
_journal_paper_doi               10.1039/d1ob00869b
_journal_volume                  19
_journal_year                    2021
_chemical_formula_moiety         '2(C13 H18 O6), H2 O'
_chemical_formula_sum            'C26 H38 O13'
_chemical_formula_weight         558.56
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-03-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-03-22 deposited with the CCDC.	2021-06-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.7810(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.3741(4)
_cell_length_b                   13.2115(2)
_cell_length_c                   17.7270(3)
_cell_measurement_reflns_used    15666
_cell_measurement_temperature    99.9(6)
_cell_measurement_theta_max      73.6780
_cell_measurement_theta_min      4.2090
_cell_volume                     5377.60(15)
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_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      99.9(6)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -33.00  -2.00   0.50    0.50    --    0.00 -82.00  60.00   62
  2  ω    -15.00  59.00   0.50    0.50    --    0.00  38.00  60.00  148
  3  ω      9.00  87.00   0.50    0.50    --    0.00  38.00-120.00  156
  4  ω    -88.00 -14.00   0.50    0.50    --    0.00 -19.00  90.00  148
  5  ω     13.00  49.00   0.50    1.50    --   95.20 -82.00 120.00   72
  6  ω     88.00 126.00   0.50    1.50    --   95.20 -82.00 120.00   76
  7  ω     78.00 184.00   0.50    1.50    --   95.20  44.00 -78.88  212
  8  ω     73.00 100.00   0.50    1.50    --   95.20  61.00 -90.00   54
  9  ω    135.00 184.00   0.50    1.50    --   95.20  77.00  90.00   98
 10  ω      7.00 126.00   0.50    1.50    --   95.20 -82.00  60.00  238
 11  ω     73.00 183.00   0.50    1.50    --   95.20  61.00 -30.00  220
 12  ω      7.00  95.00   0.50    1.50    --   95.20 -61.00-180.00  176
 13  ω      9.00  63.00   0.50    1.50    --   95.20 -61.00 -90.00  108
 14  ω     64.00 112.00   0.50    1.50    --   95.20 -61.00 -90.00   96
 15  ω     66.00 101.00   0.50    1.50    --   95.20 -82.00-180.00   70
 16  ω     16.00 119.00   0.50    1.50    --   95.20 -82.00 -90.00  206
 17  ω     79.00 162.00   0.50    1.50    --   95.20  30.00  60.00  166
 18  ω     10.00 119.00   0.50    1.50    --   95.20 -61.00  60.00  218
 19  ω     79.00 185.00   0.50    1.50    --   95.20  30.00  30.00  212
 20  ω    134.00 172.00   0.50    1.50    --   95.20  71.00 -92.33   76
 21  ω     82.00 107.00   0.50    1.50    --   95.20 -82.00-150.00   50
 22  ω     69.00  96.00   0.50    1.50    --   95.20  71.00 -92.33   54
;
_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      -0.0622270000
_diffrn_orient_matrix_UB_12      -0.0359912000
_diffrn_orient_matrix_UB_13      -0.0335943000
_diffrn_orient_matrix_UB_21      0.0237999000
_diffrn_orient_matrix_UB_22      -0.1053429000
_diffrn_orient_matrix_UB_23      -0.0152650000
_diffrn_orient_matrix_UB_31      -0.0077374000
_diffrn_orient_matrix_UB_32      -0.0350252000
_diffrn_orient_matrix_UB_33      0.0803493000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29267
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.159
_diffrn_reflns_theta_min         3.850
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.939
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_description       block
_exptl_crystal_F_000             2384
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.693
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         5403
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0701
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0857P)²+12.4774P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1920
_refine_ls_wR_factor_ref         0.1945
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4974
_reflns_number_total             5403
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ob00869b2.cif
_cod_data_source_block           zahngwenjun_sh31-10_collect
_cod_depositor_comments
'Adding full bibliography for 7158134--7158138.cif.'
_cod_database_code               7158138
_shelx_shelxl_version_number     2018/1
_chemical_oxdiff_formula         'C216 H352 N16 O80 '
_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   0.955
_shelx_estimated_absorpt_t_min   0.912
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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, All O(H,H) groups
2. Others
 Sof(H00a)=Sof(H00i)=Sof(H00j)=Sof(C0)=Sof(H0)=Sof(C1)=Sof(H1a)=Sof(H1b)=
 Sof(H1c)=1-FVAR(1)
 Sof(H00C)=Sof(H00g)=Sof(H00h)=Sof(C011)=Sof(H011)=Sof(C013)=Sof(H01a)=
 Sof(H01b)=Sof(H01c)=FVAR(1)
3.a Free rotating group:
 O00D(H00z,H)
3.b Ternary CH refined with riding coordinates:
 C010(H010), C011(H011), C0(H0)
3.c Secondary CH2 refined with riding coordinates:
 C00R(H00q,H00r), C00S(H00s,H00t), C00U(H00g,H00h), C00U(H00i,H00j), C00W(H00k,
 H00m), C00X(H00n,H00o), C00Z(H00x,H00y)
3.d Aromatic/amide H refined with riding coordinates:
 C00J(H00p), C00L(H00L)
3.e Tetrahedral OH refined with riding coordinates:
 O00C(H00C), O00C(H00a)
3.f Idealised Me refined as rotating group:
 C00T(H00d,H00e,H00f), C00Y(H00u,H00v,H00w), C012(H01d,H01e,H01f), C013(H01a,
 H01b,H01c), C1(H1a,H1b,H1c)
3.g Idealised tetrahedral OH refined as rotating group:
 O002(H002), O004(H004), O005(H005), O007(H007), O008(H008), O009(H009),
 O00B(H00B)
;
_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 1.455
_oxdiff_exptl_absorpt_empirical_full_min 0.726
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
O001 O 0.55318(8) 0.19041(13) 0.68640(10) 0.0392(4) Uani 1 1 d . . . . .
O002 O 0.60360(8) 0.54247(14) 0.71356(11) 0.0422(4) Uani 1 1 d . . . . .
H002 H 0.635573 0.518114 0.731212 0.063 Uiso 1 1 calc GR . . . .
O003 O 0.29344(8) 0.63848(13) 0.42453(10) 0.0400(4) Uani 1 1 d . . . . .
O004 O 0.24315(8) 0.98978(13) 0.40519(11) 0.0425(4) Uani 1 1 d . . . . .
H004 H 0.212324 0.966376 0.382070 0.064 Uiso 1 1 calc GR . . . .
O005 O 0.43438(8) 0.89668(14) 0.50774(12) 0.0449(5) Uani 1 1 d . . . . .
H005 H 0.455361 0.846773 0.517147 0.067 Uiso 1 1 calc GR . . . .
O006 O 0.16939(8) 0.85909(15) 0.35961(11) 0.0450(5) Uani 1 1 d . . . . .
O007 O 0.50795(9) 0.74928(14) 0.55171(12) 0.0463(5) Uani 1 1 d . . . . .
H007 H 0.523491 0.777909 0.591318 0.070 Uiso 1 1 calc GR . . . .
O008 O 0.41782(8) 0.45058(14) 0.58681(11) 0.0424(4) Uani 1 1 d . . . . .
H008 H 0.400022 0.401229 0.566431 0.064 Uiso 1 1 calc GR . . . .
O009 O 0.73218(9) 0.28500(16) 0.88043(12) 0.0484(5) Uani 1 1 d . . . . .
H009 H 0.714896 0.254771 0.909800 0.073 Uiso 1 1 calc GR . . . .
O00A O 0.67638(8) 0.41115(15) 0.76309(12) 0.0497(5) Uani 1 1 d . . . . .
O00B O 0.37948(9) 1.19769(14) 0.39480(12) 0.0474(5) Uani 1 1 d . . . . .
H00B H 0.380332 1.219793 0.351799 0.071 Uiso 1 1 calc GR . . . .
O00C O 0.10796(10) 0.73804(15) 0.24956(12) 0.0560(6) Uani 1 1 d . . . . .
H00C H 0.109433 0.799126 0.257868 0.084 Uiso 0.856(8) 1 calc R . P A 1
H00A H 0.120755 0.788357 0.274130 0.084 Uiso 0.144(8) 1 calc R . P A 2
O00D O 0.35117(10) 0.30031(19) 0.52564(15) 0.0619(6) Uani 1 1 d . . . . .
H00Z H 0.317556 0.300181 0.537545 0.093 Uiso 1 1 d G . . . .
H H 0.350746 0.263134 0.486358 0.093 Uiso 1 1 d G . . . .
C00E C 0.53861(11) 0.28980(18) 0.67383(13) 0.0332(5) Uani 1 1 d . . . . .
C00F C 0.58177(11) 0.36344(19) 0.70287(13) 0.0342(5) Uani 1 1 d . . . . .
C00G C 0.47082(11) 0.42133(19) 0.62440(13) 0.0347(5) Uani 1 1 d . . . . .
C00H C 0.51048(11) 0.49721(19) 0.65173(13) 0.0341(5) Uani 1 1 d . . . . .
C00I C 0.56533(11) 0.46714(19) 0.68951(13) 0.0347(5) Uani 1 1 d . . . . .
C00J C 0.48436(11) 0.31842(19) 0.63492(14) 0.0347(5) Uani 1 1 d . . . . .
H00P H 0.456834 0.269543 0.615703 0.042 Uiso 1 1 calc R . . . .
C00K C 0.30958(11) 0.73647(19) 0.43495(13) 0.0349(5) Uani 1 1 d . . . . .
C00L C 0.36545(11) 0.76497(19) 0.46619(14) 0.0359(5) Uani 1 1 d . . . . .
H00L H 0.393881 0.715740 0.480291 0.043 Uiso 1 1 calc R . . . .
C00M C 0.28197(12) 0.9139(2) 0.42479(14) 0.0376(5) Uani 1 1 d . . . . .
C00N C 0.26501(11) 0.81098(19) 0.41183(14) 0.0358(5) Uani 1 1 d . . . . .
C00O C 0.20542(11) 0.7880(2) 0.37606(14) 0.0373(5) Uani 1 1 d . . . . .
C00P C 0.33840(12) 0.94340(19) 0.45724(14) 0.0383(6) Uani 1 1 d . . . . .
C00Q C 0.38007(11) 0.8672(2) 0.47705(14) 0.0378(5) Uani 1 1 d . . . . .
C00R C 0.51179(12) 0.64193(19) 0.56275(16) 0.0398(6) Uani 1 1 d . . . . .
H00Q H 0.551288 0.620323 0.561680 0.048 Uiso 1 1 calc R . . . .
H00R H 0.486191 0.609042 0.520468 0.048 Uiso 1 1 calc R . . . .
C00S C 0.49552(11) 0.60764(19) 0.63791(14) 0.0377(5) Uani 1 1 d . . . . .
H00S H 0.516471 0.647863 0.679946 0.045 Uiso 1 1 calc R . . . .
H00T H 0.454135 0.617605 0.635801 0.045 Uiso 1 1 calc R . . . .
C00T C 0.33556(12) 0.56237(19) 0.45415(16) 0.0411(6) Uani 1 1 d . . . . .
H00D H 0.365650 0.560984 0.423989 0.062 Uiso 1 1 calc GR . . . .
H00E H 0.316833 0.497471 0.451720 0.062 Uiso 1 1 calc GR . . . .
H00F H 0.352344 0.577794 0.506536 0.062 Uiso 1 1 calc GR . . . .
C00U C 0.18340(12) 0.6831(2) 0.35607(16) 0.0410(6) Uani 1 1 d . . . . .
H00G H 0.190634 0.641209 0.401819 0.049 Uiso 0.856(8) 1 calc R . P A 1
H00H H 0.204424 0.654001 0.319036 0.049 Uiso 0.856(8) 1 calc R . P A 1
H00I H 0.170317 0.656814 0.401054 0.049 Uiso 0.144(8) 1 calc R . P A 2
H00J H 0.216943 0.642929 0.349828 0.049 Uiso 0.144(8) 1 calc R . P A 2
C00V C 0.64052(11) 0.3410(2) 0.74392(15) 0.0396(6) Uani 1 1 d . . . . .
C00W C 0.35380(13) 1.0539(2) 0.46567(16) 0.0431(6) Uani 1 1 d . . . . .
H00K H 0.388163 1.062951 0.505242 0.052 Uiso 1 1 calc R . . . .
H00M H 0.321967 1.091479 0.480345 0.052 Uiso 1 1 calc R . . . .
C00X C 0.36532(12) 1.0919(2) 0.38968(17) 0.0442(6) Uani 1 1 d . . . . .
H00N H 0.397329 1.054273 0.375496 0.053 Uiso 1 1 calc R . . . .
H00O H 0.331073 1.081325 0.350173 0.053 Uiso 1 1 calc R . . . .
C00Y C 0.51067(12) 0.11636(19) 0.65518(16) 0.0427(6) Uani 1 1 d . . . . .
H00U H 0.501108 0.123956 0.600403 0.064 Uiso 1 1 calc GR . . . .
H00V H 0.476230 0.125575 0.676612 0.064 Uiso 1 1 calc GR . . . .
H00W H 0.526125 0.049825 0.667551 0.064 Uiso 1 1 calc GR . . . .
C00Z C 0.66140(12) 0.2358(2) 0.76552(17) 0.0443(6) Uani 1 1 d . . . . .
H00X H 0.657427 0.195035 0.719312 0.053 Uiso 1 1 calc R . . . .
H00Y H 0.636733 0.206223 0.798010 0.053 Uiso 1 1 calc R . . . .
C010 C 0.72435(13) 0.2316(2) 0.80744(18) 0.0487(7) Uani 1 1 d . . . . .
H010 H 0.748804 0.264111 0.775200 0.058 Uiso 1 1 calc R . . . .
C011 C 0.11844(15) 0.6832(2) 0.3226(2) 0.0384(9) Uani 0.856(8) 1 d . . P A 1
H011 H 0.097328 0.716407 0.358622 0.046 Uiso 0.856(8) 1 calc R . P A 1
C012 C 0.74502(15) 0.1248(3) 0.8228(2) 0.0606(8) Uani 1 1 d . . . . .
H01D H 0.784870 0.125238 0.849029 0.091 Uiso 1 1 calc GR . . . .
H01E H 0.742034 0.089177 0.775062 0.091 Uiso 1 1 calc GR . . . .
H01F H 0.721387 0.091729 0.854242 0.091 Uiso 1 1 calc GR . . . .
C013 C 0.09607(15) 0.5766(2) 0.3074(2) 0.0455(9) Uani 0.856(8) 1 d . . P A 1
H01A H 0.055379 0.578482 0.285059 0.068 Uiso 0.856(8) 1 calc GR . P A 1
H01B H 0.101500 0.539713 0.354890 0.068 Uiso 0.856(8) 1 calc GR . P A 1
H01C H 0.117116 0.543869 0.272708 0.068 Uiso 0.856(8) 1 calc GR . P A 1
C0 C 0.1325(9) 0.6575(16) 0.2833(14) 0.048(6) Uani 0.144(8) 1 d . . P A 2
H0 H 0.138810 0.600235 0.250643 0.057 Uiso 0.144(8) 1 calc R . P A 2
C1 C 0.0772(9) 0.6530(18) 0.3245(15) 0.057(7) Uani 0.144(8) 1 d . . P A 2
H1A H 0.078956 0.708175 0.360121 0.086 Uiso 0.144(8) 1 calc GR . P A 2
H1B H 0.077353 0.590050 0.351598 0.086 Uiso 0.144(8) 1 calc GR . P A 2
H1C H 0.042175 0.658071 0.286578 0.086 Uiso 0.144(8) 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'
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
C00E O001 C00Y 117.5(2) . . ?
C00I O002 H002 109.5 . . ?
C00K O003 C00T 117.8(2) . . ?
C00M O004 H004 109.5 . . ?
C00Q O005 H005 109.5 . . ?
C00R O007 H007 109.5 . . ?
C00G O008 H008 109.5 . . ?
C010 O009 H009 109.5 . . ?
C00X O00B H00B 109.5 . . ?
C011 O00C H00C 109.5 . . ?
C0 O00C H00A 109.5 . . ?
H00Z O00D H 109.4 . . ?
O001 C00E C00F 117.3(2) . . ?
O001 C00E C00J 121.6(2) . . ?
C00J C00E C00F 121.1(2) . . ?
C00E C00F C00I 116.3(2) . . ?
C00E C00F C00V 125.3(2) . . ?
C00I C00F C00V 118.4(2) . . ?
O008 C00G C00H 117.2(2) . . ?
O008 C00G C00J 120.5(2) . . ?
C00H C00G C00J 122.3(2) . . ?
C00G C00H C00S 121.4(2) . . ?
C00I C00H C00G 117.2(2) . . ?
C00I C00H C00S 121.3(2) . . ?
O002 C00I C00F 120.7(2) . . ?
O002 C00I C00H 116.0(2) . . ?
C00H C00I C00F 123.3(2) . . ?
C00E C00J C00G 119.8(2) . . ?
C00E C00J H00P 120.1 . . ?
C00G C00J H00P 120.1 . . ?
O003 C00K C00L 122.6(2) . . ?
O003 C00K C00N 116.6(2) . . ?
C00L C00K C00N 120.8(2) . . ?
C00K C00L H00L 119.7 . . ?
C00K C00L C00Q 120.7(2) . . ?
C00Q C00L H00L 119.7 . . ?
O004 C00M C00N 120.9(2) . . ?
O004 C00M C00P 115.9(2) . . ?
C00P C00M C00N 123.2(2) . . ?
C00K C00N C00O 124.6(2) . . ?
C00M C00N C00K 116.3(2) . . ?
C00M C00N C00O 119.1(2) . . ?
O006 C00O C00N 119.4(2) . . ?
O006 C00O C00U 116.8(2) . . ?
C00N C00O C00U 123.8(2) . . ?
C00M C00P C00Q 117.6(2) . . ?
C00M C00P C00W 120.2(2) . . ?
C00Q C00P C00W 122.1(2) . . ?
O005 C00Q C00L 121.7(2) . . ?
O005 C00Q C00P 117.0(2) . . ?
C00L C00Q C00P 121.3(2) . . ?
O007 C00R H00Q 108.9 . . ?
O007 C00R H00R 108.9 . . ?
O007 C00R C00S 113.3(2) . . ?
H00Q C00R H00R 107.7 . . ?
C00S C00R H00Q 108.9 . . ?
C00S C00R H00R 108.9 . . ?
C00H C00S C00R 110.0(2) . . ?
C00H C00S H00S 109.7 . . ?
C00H C00S H00T 109.7 . . ?
C00R C00S H00S 109.7 . . ?
C00R C00S H00T 109.7 . . ?
H00S C00S H00T 108.2 . . ?
O003 C00T H00D 109.5 . . ?
O003 C00T H00E 109.5 . . ?
O003 C00T H00F 109.5 . . ?
H00D C00T H00E 109.5 . . ?
H00D C00T H00F 109.5 . . ?
H00E C00T H00F 109.5 . . ?
C00O C00U H00G 109.4 . . ?
C00O C00U H00H 109.4 . . ?
C00O C00U H00I 106.5 . . ?
C00O C00U H00J 106.5 . . ?
C00O C00U C011 111.4(2) . . ?
C00O C00U C0 123.4(7) . . ?
H00G C00U H00H 108.0 . . ?
H00I C00U H00J 106.5 . . ?
C011 C00U H00G 109.4 . . ?
C011 C00U H00H 109.4 . . ?
C0 C00U H00I 106.5 . . ?
C0 C00U H00J 106.5 . . ?
O00A C00V C00F 120.3(2) . . ?
O00A C00V C00Z 116.6(2) . . ?
C00F C00V C00Z 123.2(2) . . ?
C00P C00W H00K 110.0 . . ?
C00P C00W H00M 110.0 . . ?
C00P C00W C00X 108.3(2) . . ?
H00K C00W H00M 108.4 . . ?
C00X C00W H00K 110.0 . . ?
C00X C00W H00M 110.0 . . ?
O00B C00X C00W 110.2(2) . . ?
O00B C00X H00N 109.6 . . ?
O00B C00X H00O 109.6 . . ?
C00W C00X H00N 109.6 . . ?
C00W C00X H00O 109.6 . . ?
H00N C00X H00O 108.1 . . ?
O001 C00Y H00U 109.5 . . ?
O001 C00Y H00V 109.5 . . ?
O001 C00Y H00W 109.5 . . ?
H00U C00Y H00V 109.5 . . ?
H00U C00Y H00W 109.5 . . ?
H00V C00Y H00W 109.5 . . ?
C00V C00Z H00X 108.9 . . ?
C00V C00Z H00Y 108.9 . . ?
C00V C00Z C010 113.4(2) . . ?
H00X C00Z H00Y 107.7 . . ?
C010 C00Z H00X 108.9 . . ?
C010 C00Z H00Y 108.9 . . ?
O009 C010 C00Z 111.5(2) . . ?
O009 C010 H010 108.4 . . ?
O009 C010 C012 108.2(3) . . ?
C00Z C010 H010 108.4 . . ?
C012 C010 C00Z 111.9(3) . . ?
C012 C010 H010 108.4 . . ?
O00C C011 C00U 109.5(3) . . ?
O00C C011 H011 109.5 . . ?
O00C C011 C013 108.0(3) . . ?
C00U C011 H011 109.5 . . ?
C013 C011 C00U 110.8(3) . . ?
C013 C011 H011 109.5 . . ?
C010 C012 H01D 109.5 . . ?
C010 C012 H01E 109.5 . . ?
C010 C012 H01F 109.5 . . ?
H01D C012 H01E 109.5 . . ?
H01D C012 H01F 109.5 . . ?
H01E C012 H01F 109.5 . . ?
C011 C013 H01A 109.5 . . ?
C011 C013 H01B 109.5 . . ?
C011 C013 H01C 109.5 . . ?
H01A C013 H01B 109.5 . . ?
H01A C013 H01C 109.5 . . ?
H01B C013 H01C 109.5 . . ?
O00C C0 C00U 113.1(15) . . ?
O00C C0 H0 117.6 . . ?
O00C C0 C1 85.1(15) . . ?
C00U C0 H0 117.6 . . ?
C1 C0 C00U 100.3(17) . . ?
C1 C0 H0 117.6 . . ?
C0 C1 H1A 109.5 . . ?
C0 C1 H1B 109.5 . . ?
C0 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 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
O001 C00E 1.364(3) . ?
O001 C00Y 1.430(3) . ?
O002 H002 0.8200 . ?
O002 C00I 1.353(3) . ?
O003 C00K 1.351(3) . ?
O003 C00T 1.436(3) . ?
O004 H004 0.8200 . ?
O004 C00M 1.353(3) . ?
O005 H005 0.8200 . ?
O005 C00Q 1.342(3) . ?
O006 C00O 1.259(3) . ?
O007 H007 0.8200 . ?
O007 C00R 1.432(3) . ?
O008 H008 0.8200 . ?
O008 C00G 1.349(3) . ?
O009 H009 0.8200 . ?
O009 C010 1.455(4) . ?
O00A C00V 1.253(3) . ?
O00B H00B 0.8200 . ?
O00B C00X 1.435(3) . ?
O00C H00C 0.8200 . ?
O00C H00A 0.8200 . ?
O00C C011 1.464(4) . ?
O00C C0 1.300(19) . ?
O00D H00Z 0.8508 . ?
O00D H 0.8506 . ?
C00E C00F 1.427(3) . ?
C00E C00J 1.378(3) . ?
C00F C00I 1.431(3) . ?
C00F C00V 1.459(4) . ?
C00G C00H 1.390(4) . ?
C00G C00J 1.400(3) . ?
C00H C00I 1.389(4) . ?
C00H C00S 1.510(3) . ?
C00J H00P 0.9300 . ?
C00K C00L 1.372(4) . ?
C00K C00N 1.436(3) . ?
C00L H00L 0.9300 . ?
C00L C00Q 1.397(4) . ?
C00M C00N 1.423(4) . ?
C00M C00P 1.392(4) . ?
C00N C00O 1.451(4) . ?
C00O C00U 1.498(4) . ?
C00P C00Q 1.399(4) . ?
C00P C00W 1.504(4) . ?
C00R H00Q 0.9700 . ?
C00R H00R 0.9700 . ?
C00R C00S 1.521(4) . ?
C00S H00S 0.9700 . ?
C00S H00T 0.9700 . ?
C00T H00D 0.9600 . ?
C00T H00E 0.9600 . ?
C00T H00F 0.9600 . ?
C00U H00G 0.9700 . ?
C00U H00H 0.9700 . ?
C00U H00I 0.9700 . ?
C00U H00J 0.9700 . ?
C00U C011 1.523(4) . ?
C00U C0 1.62(2) . ?
C00V C00Z 1.499(4) . ?
C00W H00K 0.9700 . ?
C00W H00M 0.9700 . ?
C00W C00X 1.509(4) . ?
C00X H00N 0.9700 . ?
C00X H00O 0.9700 . ?
C00Y H00U 0.9600 . ?
C00Y H00V 0.9600 . ?
C00Y H00W 0.9600 . ?
C00Z H00X 0.9700 . ?
C00Z H00Y 0.9700 . ?
C00Z C010 1.520(4) . ?
C010 H010 0.9800 . ?
C010 C012 1.499(4) . ?
C011 H011 0.9800 . ?
C011 C013 1.509(4) . ?
C012 H01D 0.9600 . ?
C012 H01E 0.9600 . ?
C012 H01F 0.9600 . ?
C013 H01A 0.9600 . ?
C013 H01B 0.9600 . ?
C013 H01C 0.9600 . ?
C0 H0 0.9800 . ?
C0 C1 1.60(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
