#------------------------------------------------------------------------------
#$Date: 2021-10-04 02:51:33 +0300 (Mon, 04 Oct 2021) $
#$Revision: 269524 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/48/1564805.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_1564805
loop_
_publ_author_name
'Liu, Mengting'
'Gu, Lianghu'
'Shen, Ling'
'Zhang, Xueke'
'Lin, Shuang'
'Ye, Ying'
'Wang, Jianping'
'Hu, Zhengxi'
'Zhang, Yonghui'
_publ_section_title
;
 Bipolaquinones A-J, Immunosuppressive Meroterpenoids from a Soil-Derived
 Bipolaris zeicola.
;
_journal_issue                   9
_journal_name_full               'Journal of natural products'
_journal_page_first              2427
_journal_page_last               2436
_journal_paper_doi               10.1021/acs.jnatprod.1c00327
_journal_volume                  84
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C30 H44 O6'
_chemical_formula_sum            'C30 H44 O6'
_chemical_formula_weight         500.65
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-11-30
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 111.947(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.2607(1)
_cell_length_b                   10.2470(1)
_cell_length_c                   13.0776(2)
_cell_measurement_reflns_used    29128
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      73.6320
_cell_measurement_theta_min      4.2310
_cell_volume                     1399.65(3)
_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      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -35.00  -9.00   0.50    0.50    --    0.00 -78.00 -49.00   52
  2  ω     19.00  80.00   0.50    0.50    --   94.60 -78.00 -49.00  122
  3  ω    133.00 158.00   0.50    0.50    --   94.60  78.00  75.00   50
  4  ω    -21.00  13.00   0.50    0.50    --    0.00  57.00-120.00   68
  5  ω     58.00  89.00   0.50    0.50    --    0.00  57.00-120.00   62
  6  ω     -7.00  21.00   0.50    0.50    --    0.00 -57.00-180.00   56
  7  ω    -16.00  86.00   0.50    0.50    --    0.00  38.00  60.00  204
  8  ω      0.00  31.00   0.50    0.50    --    0.00 -82.00-150.00   62
  9  ω    -14.00  66.00   0.50    0.50    --    0.00  38.00 -60.00  160
 10  ω    -11.00  15.00   0.50    0.50    --    0.00 -38.00 120.00   52
 11  ω    -86.00 -41.00   0.50    0.50    --    0.00 -57.00-180.00   90
 12  ω    -85.00  19.00   0.50    0.50    --    0.00 -57.00  60.00  208
 13  ω    -88.00 -29.00   0.50    0.50    --    0.00 -38.00 120.00  118
 14  ω    134.00 165.00   0.50    0.50    --   94.60  61.00  60.00   62
 15  ω     72.00 157.00   0.50    0.50    --   94.60  61.00  90.00  170
 16  ω     24.00  51.00   0.50    0.50    --   94.60 -82.00  30.00   54
 17  ω     58.00 126.00   0.50    0.50    --   94.60 -82.00  30.00  136
 18  ω     66.00  91.00   0.50    0.50    --   94.60  74.00  35.73   50
 19  ω     73.00 105.00   0.50    0.50    --   94.60  61.00  60.00   64
 20  ω     70.00 182.00   0.50    0.50    --   94.60  63.00-159.76  224
 21  ω    136.00 162.00   0.50    0.50    --   94.60  74.00 144.95   52
 22  ω     67.00  92.00   0.50    0.50    --   94.60  73.00 -25.23   50
 23  ω     71.00 132.00   0.50    0.50    --   94.60  61.00 150.00  122
 24  ω    133.00 159.00   0.50    0.50    --   94.60  73.00 -25.23   52
 25  ω     71.00  97.00   0.50    0.50    --   94.60  64.00  75.21   52
 26  ω     77.00 178.00   0.50    0.50    --   94.60  45.00  30.00  202
 27  ω     74.00 116.00   0.50    0.50    --   94.60  50.00 -87.61   84
 28  ω     71.00 182.00   0.50    0.50    --   94.60  60.00 108.33  222
 29  ω     68.00 125.00   0.50    0.50    --   94.60 -82.00-180.00  114
 30  ω     71.00  96.00   0.50    0.50    --   94.60  62.00 140.37   50
 31  ω     71.00 158.00   0.50    0.50    --   94.60  62.00-147.84  174
 32  ω     72.00 103.00   0.50    0.50    --   94.60  58.00 176.85   62
 33  ω      7.00 116.00   0.50    0.50    --   94.60 -82.00 -90.00  218
 34  ω     67.00  93.00   0.50    0.50    --   94.60  74.00 144.95   52
 35  ω    147.00 183.00   0.50    0.50    --   94.60  60.00 -63.41   72
 36  ω     71.00  96.00   0.50    0.50    --   94.60  60.00 -63.41   50
 37  ω    129.00 182.00   0.50    0.50    --   94.60  69.00-127.78  106
 38  ω     77.00 180.00   0.50    0.50    --   94.60  45.00 -60.00  206
 39  ω     66.00  94.00   0.50    0.50    --   94.60  75.00-109.86   56
 40  ω     71.00  97.00   0.50    0.50    --   94.60  61.00  30.00   52
 41  ω     72.00  98.00   0.50    0.50    --   94.60  61.00 -60.00   52
 42  ω    107.00 183.00   0.50    0.50    --   94.60  74.00 167.95  152
 43  ω     67.00 184.00   0.50    0.50    --   94.60  71.00 -50.43  234
 44  ω     75.00 181.00   0.50    0.50    --   94.60  45.00   0.00  212
 45  ω     72.00 112.00   0.50    0.50    --   94.60  55.00  80.47   80
 46  ω     66.00  92.00   0.50    0.50    --   94.60  74.00 167.95   52
 47  ω     71.00  97.00   0.50    0.50    --   94.60  61.00   0.00   52
 48  ω    159.00 184.00   0.50    0.50    --   94.60  61.00   0.00   50
 49  ω     70.00  95.00   0.50    0.50    --   94.60  65.00  34.34   50
 50  ω     68.00  94.00   0.50    0.50    --   94.60  69.00-127.78   52
 51  ω     49.00  75.00   0.50    0.50    --   94.60 -82.00 -60.00   52
 52  ω     81.00 126.00   0.50    0.50    --   94.60 -82.00 -60.00   90
 53  ω     30.00 126.00   0.50    0.50    --   94.60 -82.00  90.00  192
 54  ω     71.00 184.00   0.50    0.50    --   94.60  61.00 120.00  226
 55  ω     72.00 117.00   0.50    0.50    --   94.60  55.00-120.78   90
 56  ω     20.00 120.00   0.50    0.50    --   94.60 -82.00 120.00  200
;
_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      0.0738970000
_diffrn_orient_matrix_UB_12      0.0790533000
_diffrn_orient_matrix_UB_13      0.1047950000
_diffrn_orient_matrix_UB_21      0.1168511000
_diffrn_orient_matrix_UB_22      -0.0900266000
_diffrn_orient_matrix_UB_23      0.0235922000
_diffrn_orient_matrix_UB_31      0.0514983000
_diffrn_orient_matrix_UB_32      0.0908318000
_diffrn_orient_matrix_UB_33      -0.0677449000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            32532
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.916
_diffrn_reflns_theta_min         3.644
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.650
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50930
_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 colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_description       block
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.166
_refine_diff_density_min         -0.172
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details
;
 Flack x determined using 2555 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         5580
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0263
_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)+(0.0363P)²+0.2614P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0685
_refine_ls_wR_factor_ref         0.0686
_reflns_Friedel_coverage         0.867
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.971
_reflns_number_gt                5550
_reflns_number_total             5580
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            np1c00327_si_002.cif
_cod_data_source_block           20181108_lmt_3_64_5
_cod_database_code               1564805
_shelx_shelxl_version_number     2014/7
_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   0.909
_shelx_estimated_absorpt_t_min   0.804
_reflns_odcompleteness_completeness 100.00
_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
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C17(H17), C21(H21), C4(H4A), C5(H5), C3(H3)
2.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C19(H19A,H19B), C20(H20A,H20B), C15(H15A,H15B), C2(H2A,H2B)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C12(H12), C11(H11)
2.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C23(H23A,H23B,H23C), C27(H27A,H27B,H27C), C25(H25A,H25B,
 H25C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C1(H1A,H1B,H1C), C30(H30A,
 H30B,H30C)
2.e Idealised tetrahedral OH refined as rotating group:
 O4(H4), O6(H6)
;
_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 1.672
_oxdiff_exptl_absorpt_empirical_full_min 0.597
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, 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
O5 O 0.11441(10) 0.41874(11) 0.89372(8) 0.0174(2) Uani 1 1 d . . . . .
O3 O 0.49230(10) 0.50935(11) 0.73596(8) 0.0179(2) Uani 1 1 d . . . . .
O4 O 0.24224(11) 0.78891(12) 0.44565(9) 0.0217(2) Uani 1 1 d . . . . .
H4 H 0.2335 0.8044 0.3801 0.033 Uiso 1 1 calc GR . . . .
O1 O 0.54194(10) 0.51765(11) 0.31794(9) 0.0194(2) Uani 1 1 d . . . . .
O6 O -0.21558(11) 0.31896(12) 0.76667(9) 0.0232(3) Uani 1 1 d . . . . .
H6 H -0.2643 0.2718 0.7863 0.035 Uiso 1 1 calc GR . . . .
O2 O 0.38315(11) 0.63492(12) 0.19459(10) 0.0250(3) Uani 1 1 d . . . . .
C7 C 0.57717(14) 0.58094(15) 0.60508(12) 0.0171(3) Uani 1 1 d . . . . .
H7 H 0.6519 0.5305 0.6413 0.020 Uiso 1 1 calc R . . . .
C8 C 0.47955(15) 0.58459(15) 0.64555(12) 0.0161(3) Uani 1 1 d . . . . .
C14 C 0.42573(14) 0.55643(15) 0.80557(12) 0.0159(3) Uani 1 1 d . . . . .
C10 C 0.35475(15) 0.72369(15) 0.49761(13) 0.0170(3) Uani 1 1 d . . . . .
C9 C 0.36607(15) 0.65315(15) 0.59247(12) 0.0157(3) Uani 1 1 d . . . . .
C16 C 0.34103(15) 0.44052(17) 0.93867(12) 0.0188(3) Uani 1 1 d . . . . .
H16A H 0.3505 0.3605 0.9835 0.023 Uiso 1 1 calc R . . . .
H16B H 0.3534 0.5172 0.9877 0.023 Uiso 1 1 calc R . . . .
C13 C 0.28643(14) 0.58856(14) 0.73400(12) 0.0150(3) Uani 1 1 d . . . . .
C12 C 0.26331(15) 0.63821(15) 0.63403(13) 0.0166(3) Uani 1 1 d . . . . .
H12 H 0.1788 0.6642 0.5893 0.020 Uiso 1 1 calc R . . . .
C17 C 0.20946(14) 0.44466(15) 0.84839(12) 0.0158(3) Uani 1 1 d . . . . .
H17 H 0.2052 0.3726 0.7956 0.019 Uiso 1 1 calc R . . . .
C29 C 0.42075(15) 0.53701(17) 0.24946(13) 0.0207(3) Uani 1 1 d . . . . .
C22 C -0.09763(15) 0.34041(16) 0.85924(12) 0.0174(3) Uani 1 1 d . . . . .
C18 C 0.18370(14) 0.57359(15) 0.78293(12) 0.0155(3) Uani 1 1 d . . . . .
C19 C 0.04868(14) 0.56287(16) 0.69211(13) 0.0190(3) Uani 1 1 d . . . . .
H19A H 0.0240 0.6484 0.6549 0.023 Uiso 1 1 calc R . . . .
H19B H 0.0503 0.4983 0.6363 0.023 Uiso 1 1 calc R . . . .
C21 C -0.00736(15) 0.39711(15) 0.80696(12) 0.0171(3) Uani 1 1 d . . . . .
H21 H 0.0048 0.3288 0.7572 0.020 Uiso 1 1 calc R . . . .
C24 C -0.12287(17) 0.43252(17) 0.93980(14) 0.0242(3) Uani 1 1 d . . . . .
H24A H -0.1623 0.5129 0.9014 0.036 Uiso 1 1 calc GR . . . .
H24B H -0.0418 0.4536 0.9999 0.036 Uiso 1 1 calc GR . . . .
H24C H -0.1808 0.3906 0.9701 0.036 Uiso 1 1 calc GR . . . .
C4 C 0.62839(15) 0.63034(15) 0.34435(13) 0.0175(3) Uani 1 1 d . . . . .
H4A H 0.5785 0.7091 0.3071 0.021 Uiso 1 1 calc R . . . .
C6 C 0.56442(15) 0.65215(15) 0.51069(12) 0.0171(3) Uani 1 1 d . . . . .
C5 C 0.67404(15) 0.64986(16) 0.46925(13) 0.0189(3) Uani 1 1 d . . . . .
H5 H 0.7306 0.5745 0.5053 0.023 Uiso 1 1 calc R . . . .
C20 C -0.05134(15) 0.52128(17) 0.73926(13) 0.0202(3) Uani 1 1 d . . . . .
H20A H -0.0631 0.5917 0.7864 0.024 Uiso 1 1 calc R . . . .
H20B H -0.1345 0.5057 0.6783 0.024 Uiso 1 1 calc R . . . .
C15 C 0.44071(14) 0.44151(16) 0.88483(12) 0.0186(3) Uani 1 1 d . . . . .
H15A H 0.4340 0.3589 0.8438 0.022 Uiso 1 1 calc R . . . .
H15B H 0.5273 0.4450 0.9434 0.022 Uiso 1 1 calc R . . . .
C3 C 0.73518(15) 0.60669(16) 0.29969(13) 0.0197(3) Uani 1 1 d . . . . .
H3 H 0.7840 0.6902 0.3093 0.024 Uiso 1 1 calc R . . . .
C23 C -0.04476(17) 0.21027(17) 0.91335(15) 0.0247(4) Uani 1 1 d . . . . .
H23A H -0.1073 0.1685 0.9386 0.037 Uiso 1 1 calc GR . . . .
H23B H 0.0352 0.2250 0.9765 0.037 Uiso 1 1 calc GR . . . .
H23C H -0.0282 0.1535 0.8598 0.037 Uiso 1 1 calc GR . . . .
C27 C 0.49676(15) 0.67744(17) 0.86725(13) 0.0221(3) Uani 1 1 d . . . . .
H27A H 0.5889 0.6597 0.8986 0.033 Uiso 1 1 calc GR . . . .
H27B H 0.4670 0.6989 0.9267 0.033 Uiso 1 1 calc GR . . . .
H27C H 0.4798 0.7511 0.8160 0.033 Uiso 1 1 calc GR . . . .
C11 C 0.45410(15) 0.72624(16) 0.45858(13) 0.0180(3) Uani 1 1 d . . . . .
H11 H 0.4468 0.7784 0.3965 0.022 Uiso 1 1 calc R . . . .
C2 C 0.83202(16) 0.50101(19) 0.36062(14) 0.0258(4) Uani 1 1 d . . . . .
H2A H 0.7908 0.4144 0.3414 0.031 Uiso 1 1 calc R . . . .
H2B H 0.8571 0.5135 0.4410 0.031 Uiso 1 1 calc R . . . .
C25 C 0.67705(17) 0.57883(19) 0.17525(14) 0.0258(4) Uani 1 1 d . . . . .
H25A H 0.6410 0.4905 0.1628 0.039 Uiso 1 1 calc GR . . . .
H25B H 0.7439 0.5858 0.1444 0.039 Uiso 1 1 calc GR . . . .
H25C H 0.6092 0.6423 0.1392 0.039 Uiso 1 1 calc GR . . . .
C26 C 0.75468(17) 0.7747(2) 0.50351(15) 0.0268(4) Uani 1 1 d . . . . .
H26A H 0.8290 0.7680 0.4820 0.040 Uiso 1 1 calc GR . . . .
H26B H 0.7839 0.7857 0.5836 0.040 Uiso 1 1 calc GR . . . .
H26C H 0.7026 0.8501 0.4668 0.040 Uiso 1 1 calc GR . . . .
C28 C 0.18601(16) 0.69166(16) 0.85686(14) 0.0210(3) Uani 1 1 d . . . . .
H28A H 0.2692 0.6958 0.9181 0.031 Uiso 1 1 calc GR . . . .
H28B H 0.1180 0.6822 0.8860 0.031 Uiso 1 1 calc GR . . . .
H28C H 0.1723 0.7721 0.8134 0.031 Uiso 1 1 calc GR . . . .
C1 C 0.95261(18) 0.5034(2) 0.33239(17) 0.0329(4) Uani 1 1 d . . . . .
H1A H 0.9289 0.4868 0.2534 0.049 Uiso 1 1 calc GR . . . .
H1B H 1.0122 0.4357 0.3748 0.049 Uiso 1 1 calc GR . . . .
H1C H 0.9937 0.5891 0.3509 0.049 Uiso 1 1 calc GR . . . .
C30 C 0.33634(18) 0.4239(2) 0.24981(17) 0.0325(4) Uani 1 1 d . . . . .
H30A H 0.3895 0.3497 0.2876 0.049 Uiso 1 1 calc GR . . . .
H30B H 0.2844 0.3994 0.1737 0.049 Uiso 1 1 calc GR . . . .
H30C H 0.2800 0.4488 0.2884 0.049 Uiso 1 1 calc GR . . . .
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
C17 O5 C21 110.10(11) . . ?
C8 O3 C14 116.00(12) . . ?
C10 O4 H4 109.5 . . ?
C29 O1 C4 117.54(12) . . ?
C22 O6 H6 109.5 . . ?
C8 C7 H7 120.3 . . ?
C8 C7 C6 119.31(14) . . ?
C6 C7 H7 120.3 . . ?
O3 C8 C7 118.07(13) . . ?
O3 C8 C9 119.52(13) . . ?
C7 C8 C9 122.20(13) . . ?
O3 C14 C13 109.69(11) . . ?
O3 C14 C15 102.41(12) . . ?
O3 C14 C27 107.88(12) . . ?
C13 C14 C15 113.97(12) . . ?
C27 C14 C13 111.20(13) . . ?
C27 C14 C15 111.18(12) . . ?
O4 C10 C9 116.96(14) . . ?
O4 C10 C11 122.05(14) . . ?
C11 C10 C9 120.99(14) . . ?
C8 C9 C10 117.65(14) . . ?
C8 C9 C12 117.94(13) . . ?
C10 C9 C12 124.21(14) . . ?
H16A C16 H16B 108.4 . . ?
C17 C16 H16A 110.0 . . ?
C17 C16 H16B 110.0 . . ?
C17 C16 C15 108.28(12) . . ?
C15 C16 H16A 110.0 . . ?
C15 C16 H16B 110.0 . . ?
C12 C13 C14 117.43(13) . . ?
C12 C13 C18 123.27(13) . . ?
C18 C13 C14 119.09(12) . . ?
C9 C12 H12 119.6 . . ?
C13 C12 C9 120.89(14) . . ?
C13 C12 H12 119.6 . . ?
O5 C17 C16 109.78(11) . . ?
O5 C17 H17 107.4 . . ?
O5 C17 C18 112.02(12) . . ?
C16 C17 H17 107.4 . . ?
C16 C17 C18 112.58(13) . . ?
C18 C17 H17 107.4 . . ?
O1 C29 C30 111.87(15) . . ?
O2 C29 O1 124.15(15) . . ?
O2 C29 C30 123.98(15) . . ?
O6 C22 C21 103.85(12) . . ?
O6 C22 C24 108.97(13) . . ?
O6 C22 C23 109.53(13) . . ?
C24 C22 C21 113.61(13) . . ?
C24 C22 C23 111.34(13) . . ?
C23 C22 C21 109.23(13) . . ?
C13 C18 C17 107.72(12) . . ?
C13 C18 C19 111.58(12) . . ?
C13 C18 C28 110.26(12) . . ?
C17 C18 C19 107.04(12) . . ?
C17 C18 C28 111.63(12) . . ?
C28 C18 C19 108.60(12) . . ?
C18 C19 H19A 109.3 . . ?
C18 C19 H19B 109.3 . . ?
H19A C19 H19B 107.9 . . ?
C20 C19 C18 111.76(12) . . ?
C20 C19 H19A 109.3 . . ?
C20 C19 H19B 109.3 . . ?
O5 C21 C22 107.63(11) . . ?
O5 C21 H21 107.5 . . ?
O5 C21 C20 109.76(12) . . ?
C22 C21 H21 107.5 . . ?
C20 C21 C22 116.70(13) . . ?
C20 C21 H21 107.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O1 C4 H4A 108.6 . . ?
O1 C4 C5 106.43(12) . . ?
O1 C4 C3 109.31(12) . . ?
C5 C4 H4A 108.6 . . ?
C5 C4 C3 115.26(13) . . ?
C3 C4 H4A 108.6 . . ?
C7 C6 C5 118.56(13) . . ?
C7 C6 C11 119.66(14) . . ?
C11 C6 C5 121.75(14) . . ?
C4 C5 H5 107.6 . . ?
C4 C5 C26 110.26(13) . . ?
C6 C5 C4 112.84(13) . . ?
C6 C5 H5 107.6 . . ?
C6 C5 C26 110.67(13) . . ?
C26 C5 H5 107.6 . . ?
C19 C20 H20A 109.7 . . ?
C19 C20 H20B 109.7 . . ?
C21 C20 C19 109.75(13) . . ?
C21 C20 H20A 109.7 . . ?
C21 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
C14 C15 H15A 108.8 . . ?
C14 C15 H15B 108.8 . . ?
C16 C15 C14 113.62(12) . . ?
C16 C15 H15A 108.8 . . ?
C16 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
C4 C3 H3 106.8 . . ?
C2 C3 C4 114.77(13) . . ?
C2 C3 H3 106.8 . . ?
C2 C3 C25 110.98(14) . . ?
C25 C3 C4 110.30(13) . . ?
C25 C3 H3 106.8 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C14 C27 H27A 109.5 . . ?
C14 C27 H27B 109.5 . . ?
C14 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C10 C11 C6 120.05(14) . . ?
C10 C11 H11 120.0 . . ?
C6 C11 H11 120.0 . . ?
C3 C2 H2A 109.1 . . ?
C3 C2 H2B 109.1 . . ?
C3 C2 C1 112.68(15) . . ?
H2A C2 H2B 107.8 . . ?
C1 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
C3 C25 H25A 109.5 . . ?
C3 C25 H25B 109.5 . . ?
C3 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C5 C26 H26A 109.5 . . ?
C5 C26 H26B 109.5 . . ?
C5 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C18 C28 H28A 109.5 . . ?
C18 C28 H28B 109.5 . . ?
C18 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 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
O5 C17 1.4290(18) . ?
O5 C21 1.4331(18) . ?
O3 C8 1.3733(18) . ?
O3 C14 1.4607(18) . ?
O4 H4 0.8400 . ?
O4 C10 1.3674(19) . ?
O1 C29 1.3379(19) . ?
O1 C4 1.4660(19) . ?
O6 H6 0.8400 . ?
O6 C22 1.4409(19) . ?
O2 C29 1.214(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.387(2) . ?
C7 C6 1.394(2) . ?
C8 C9 1.395(2) . ?
C14 C13 1.532(2) . ?
C14 C15 1.536(2) . ?
C14 C27 1.532(2) . ?
C10 C9 1.400(2) . ?
C10 C11 1.393(2) . ?
C9 C12 1.459(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.511(2) . ?
C16 C15 1.532(2) . ?
C13 C12 1.335(2) . ?
C13 C18 1.525(2) . ?
C12 H12 0.9500 . ?
C17 H17 1.0000 . ?
C17 C18 1.542(2) . ?
C29 C30 1.500(2) . ?
C22 C21 1.535(2) . ?
C22 C24 1.518(2) . ?
C22 C23 1.523(2) . ?
C18 C19 1.544(2) . ?
C18 C28 1.543(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.533(2) . ?
C21 H21 1.0000 . ?
C21 C20 1.523(2) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C4 H4A 1.0000 . ?
C4 C5 1.531(2) . ?
C4 C3 1.540(2) . ?
C6 C5 1.523(2) . ?
C6 C11 1.397(2) . ?
C5 H5 1.0000 . ?
C5 C26 1.535(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C3 H3 1.0000 . ?
C3 C2 1.532(2) . ?
C3 C25 1.537(2) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C11 H11 0.9500 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.535(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
