#------------------------------------------------------------------------------
#$Date: 2025-03-07 18:30:27 +0200 (Fri, 07 Mar 2025) $
#$Revision: 298328 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/91/7159135.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_7159135
loop_
_publ_author_name
'Li, Liang'
'Li, Pengfei'
'Li, Tianhao'
'Zhang, Mingxiao'
'Liu, Wenjie'
'Li, Jing'
'Wang, Liang'
'Chen, Yue'
_publ_section_title
;
 Synthesis of the ABC ring system of kadlongilactones.
;
_journal_issue                   8
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              1704
_journal_page_last               1708
_journal_paper_doi               10.1039/d2ob01701f
_journal_volume                  21
_journal_year                    2023
_chemical_formula_moiety         'C17 H23 O4'
_chemical_formula_sum            'C17 H23 O4'
_chemical_formula_weight         291.37
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-12-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-05-30 deposited with the CCDC.	2023-01-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.012(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.2304(3)
_cell_length_b                   8.42504(17)
_cell_length_c                   26.0136(5)
_cell_measurement_reflns_used    5479
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      75.6730
_cell_measurement_theta_min      6.1330
_cell_volume                     3026.01(11)
_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 (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      150.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -36.00  34.00   1.00    1.00    --    0.00 -82.00  90.00   70
  2  ω    -39.00  31.00   1.00    1.00    --    0.00 -82.00 -60.00   70
  3  ω     24.00 125.00   1.00    1.12    --  101.30 -38.00 150.00  101
  4  ω     91.00 191.00   1.00    1.12    --  101.30  82.00 -90.00  100
  5  ω     16.00 119.00   1.00    1.12    --  101.30 -57.00 150.00  103
  6  ω     14.00 138.00   1.00    1.12    --  101.30 -19.00 -90.00  124
;
_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      0.0538501000
_diffrn_orient_matrix_UB_12      0.1559594000
_diffrn_orient_matrix_UB_13      0.0189119000
_diffrn_orient_matrix_UB_21      -0.0079733000
_diffrn_orient_matrix_UB_22      0.0483249000
_diffrn_orient_matrix_UB_23      -0.0580293000
_diffrn_orient_matrix_UB_31      -0.0973773000
_diffrn_orient_matrix_UB_32      0.0821835000
_diffrn_orient_matrix_UB_33      -0.0016697000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0175
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            11367
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        66.992
_diffrn_reflns_theta_max         66.992
_diffrn_reflns_theta_min         4.134
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_exptl_absorpt_coefficient_mu    0.730
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_description       block
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.711
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.256
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         5292
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.256
_refine_ls_R_factor_all          0.1193
_refine_ls_R_factor_gt           0.0870
_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)+(0.0305P)²+10.9154P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2097
_refine_ls_wR_factor_ref         0.2222
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3166
_reflns_number_total             5292
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ob01701f2.cif
_cod_data_source_block           ll-7-34
_cod_depositor_comments
;
Adding full bibliography for 7159130--7159137.cif.

2025-03-06
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C10.46 H14.15 O2.46'
_cod_original_formula_weight         179.29
_cod_original_formula_moiety         '0.62(C17 H23 O4)'
_cod_original_formula_units_Z            13
_cod_database_code               7159135
_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.
;
_reflns_odcompleteness_completeness 98.29
_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:
 C009(H009), C00E(H00Q), C00F(H00F), C00J(H00J), C00K(H00R), C015(H015)
2.b Secondary CH2 refined with riding coordinates:
 C00A(H00A,H00B), C00C(H00C,H00D), C00L(H00S,H00U), C00M(H00V,H00X), C00Q(H00E,
 H00G), C00R(H00,HB), C00U(H00H,H00I), C011(H01G,H01H)
2.c Aromatic/amide H refined with riding coordinates:
 C00P(H00Z), C00T(H00T), C00W(H00W), C00X(H0AA)
2.d Idealised Me refined as rotating group:
 C00B(H00N,H00O,H00P), C00N(H00Y,H,HA), C00Z(H00K,H00L,H00M), C012(H01A,H01B,
 H01C), C014(H01D,H01E,H01F), C016(H01I,H01J,H01K)
2.e Idealised tetrahedral OH refined as rotating group:
 O004(H004), O005(H005)
;
_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 1.289
_oxdiff_exptl_absorpt_empirical_full_min 0.802
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 0.39740(18) 0.2817(3) 0.59672(10) 0.0216(6) Uani 1 1 d . . . . .
O002 O 0.8112(2) 0.7757(3) 0.73649(11) 0.0287(7) Uani 1 1 d . . . . .
O003 O 0.89761(19) 1.2061(4) 0.59712(11) 0.0286(6) Uani 1 1 d . . . . .
O004 O 0.1383(2) 0.8118(4) 0.70546(11) 0.0336(7) Uani 1 1 d . . . . .
H004 H 0.1868 0.8374 0.7281 0.050 Uiso 1 1 calc GR . . . .
O005 O 0.6384(2) 0.6787(4) 0.70589(12) 0.0336(7) Uani 1 1 d . . . . .
H005 H 0.6882 0.6371 0.7232 0.050 Uiso 1 1 calc GR . . . .
O006 O 0.5533(2) 0.3191(4) 0.61217(14) 0.0438(9) Uani 1 1 d . . . . .
O007 O 0.3107(2) 0.7145(4) 0.73660(12) 0.0392(8) Uani 1 1 d . . . . .
O008 O 1.0527(2) 1.1717(4) 0.61218(14) 0.0441(9) Uani 1 1 d . . . . .
C009 C 0.1554(3) 0.7588(4) 0.61599(15) 0.0204(8) Uani 1 1 d . . . . .
H009 H 0.1427 0.8729 0.6168 0.025 Uiso 1 1 calc R . . . .
C00A C 0.2462(3) 0.7370(5) 0.59432(17) 0.0275(9) Uani 1 1 d . . . . .
H00A H 0.3020 0.7751 0.6207 0.033 Uiso 1 1 calc R . . . .
H00B H 0.2395 0.8032 0.5631 0.033 Uiso 1 1 calc R . . . .
C00B C 0.7387(3) 1.2779(5) 0.55738(16) 0.0245(8) Uani 1 1 d . . . . .
H00N H 0.7607 1.3814 0.5502 0.037 Uiso 1 1 calc GR . . . .
H00O H 0.6724 1.2843 0.5597 0.037 Uiso 1 1 calc GR . . . .
H00P H 0.7435 1.2066 0.5294 0.037 Uiso 1 1 calc GR . . . .
C00C C 0.4242(3) 0.5333(4) 0.68744(16) 0.0230(8) Uani 1 1 d . . . . .
H00C H 0.4329 0.6092 0.6609 0.028 Uiso 1 1 calc R . . . .
H00D H 0.4472 0.5828 0.7219 0.028 Uiso 1 1 calc R . . . .
C00D C 0.6627(3) 0.8014(5) 0.67277(15) 0.0248(8) Uani 1 1 d . . . . .
C00E C 0.7654(3) 1.0529(4) 0.62283(14) 0.0198(8) Uani 1 1 d . . . . .
H00Q H 0.6970 1.0672 0.6227 0.024 Uiso 1 1 calc R . . . .
C00F C 0.2663(3) 0.4406(4) 0.62286(14) 0.0192(8) Uani 1 1 d . . . . .
H00F H 0.1980 0.4258 0.6228 0.023 Uiso 1 1 calc R . . . .
C00G C 0.3022(3) 0.2744(4) 0.60887(15) 0.0170(7) Uani 1 1 d . . . . .
C00H C 0.8017(3) 1.2162(5) 0.61018(16) 0.0251(9) Uani 1 1 d . . . . .
C00I C 0.2665(3) 0.6402(4) 0.69855(15) 0.0216(8) Uani 1 1 d . . . . .
C00J C 0.3155(3) 0.4992(4) 0.67884(15) 0.0202(8) Uani 1 1 d . . . . .
H00J H 0.3108 0.4110 0.7027 0.024 Uiso 1 1 calc R . . . .
C00K C 0.8157(3) 0.9943(4) 0.67894(14) 0.0191(8) Uani 1 1 d . . . . .
H00R H 0.8110 1.0825 0.7028 0.023 Uiso 1 1 calc R . . . .
C00L C 0.9869(3) 1.1065(5) 0.68455(16) 0.0267(9) Uani 1 1 d . . . . .
H00S H 0.9672 1.1918 0.7047 0.032 Uiso 1 1 calc R . . . .
H00U H 1.0537 1.0809 0.7014 0.032 Uiso 1 1 calc R . . . .
C00M C 0.9241(3) 0.9604(5) 0.68756(16) 0.0246(8) Uani 1 1 d . . . . .
H00V H 0.9329 0.8843 0.6611 0.030 Uiso 1 1 calc R . . . .
H00X H 0.9472 0.9114 0.7221 0.030 Uiso 1 1 calc R . . . .
C00N C 0.8021(3) 1.3417(5) 0.65144(16) 0.0249(8) Uani 1 1 d . . . . .
H00Y H 0.8428 1.3081 0.6847 0.037 Uiso 1 1 calc GR . . . .
H H 0.7373 1.3576 0.6552 0.037 Uiso 1 1 calc GR . . . .
HA H 0.8265 1.4393 0.6407 0.037 Uiso 1 1 calc GR . . . .
C00O C 0.9820(3) 1.1651(5) 0.62960(17) 0.0258(9) Uani 1 1 d . . . . .
C00P C 0.5839(3) 0.9324(5) 0.66718(16) 0.0261(9) Uani 1 1 d . . . . .
H00Z H 0.5740 1.0029 0.6929 0.031 Uiso 1 1 calc R . . . .
C00Q C 0.2668(3) 0.5649(5) 0.57946(15) 0.0244(9) Uani 1 1 d . . . . .
H00E H 0.2185 0.5350 0.5478 0.029 Uiso 1 1 calc R . . . .
H00G H 0.3295 0.5623 0.5710 0.029 Uiso 1 1 calc R . . . .
C00R C 0.7676(3) 0.9288(5) 0.57989(15) 0.0253(9) Uani 1 1 d . . . . .
H00 H 0.7208 0.9591 0.5477 0.030 Uiso 1 1 calc R . . . .
HB H 0.8312 0.9307 0.5724 0.030 Uiso 1 1 calc R . . . .
C00S C 0.7663(3) 0.8535(5) 0.69863(15) 0.0224(8) Uani 1 1 d . . . . .
C00T C 0.0836(3) 0.5610(5) 0.66701(16) 0.0261(9) Uani 1 1 d . . . . .
H00T H 0.0733 0.4895 0.6923 0.031 Uiso 1 1 calc R . . . .
C00U C 0.4872(3) 0.3882(5) 0.68469(16) 0.0260(9) Uani 1 1 d . . . . .
H00H H 0.5540 0.4144 0.7014 0.031 Uiso 1 1 calc R . . . .
H00I H 0.4678 0.3030 0.7050 0.031 Uiso 1 1 calc R . . . .
C00V C 0.0647(3) 0.6811(5) 0.58308(16) 0.0277(9) Uani 1 1 d . . . . .
C00W C 0.0280(3) 0.5766(5) 0.61043(17) 0.0294(9) Uani 1 1 d . . . . .
H00W H -0.0274 0.5178 0.5959 0.035 Uiso 1 1 calc R . . . .
C00X C 0.5277(3) 0.9183(5) 0.61057(17) 0.0296(9) Uani 1 1 d . . . . .
H0AA H 0.4724 0.9776 0.5962 0.035 Uiso 1 1 calc R . . . .
C00Y C 0.4819(3) 0.3292(5) 0.62968(17) 0.0272(9) Uani 1 1 d . . . . .
C00Z C 0.3016(3) 0.1496(5) 0.65194(16) 0.0247(8) Uani 1 1 d . . . . .
H00K H 0.3217 0.0490 0.6410 0.037 Uiso 1 1 calc GR . . . .
H00L H 0.2374 0.1404 0.6573 0.037 Uiso 1 1 calc GR . . . .
H00M H 0.3455 0.1816 0.6845 0.037 Uiso 1 1 calc GR . . . .
C010 C 0.5647(3) 0.8124(5) 0.58284(16) 0.0297(9) Uani 1 1 d . . . . .
C011 C 0.7459(3) 0.7606(4) 0.59413(16) 0.0229(8) Uani 1 1 d . . . . .
H01G H 0.8017 0.7210 0.6202 0.027 Uiso 1 1 calc R . . . .
H01H H 0.7385 0.6953 0.5627 0.027 Uiso 1 1 calc R . . . .
C012 C 0.0256(4) 0.7302(7) 0.5265(2) 0.0480(13) Uani 1 1 d . . . . .
H01A H 0.0092 0.8409 0.5251 0.072 Uiso 1 1 calc GR . . . .
H01B H -0.0313 0.6690 0.5112 0.072 Uiso 1 1 calc GR . . . .
H01C H 0.0738 0.7119 0.5069 0.072 Uiso 1 1 calc GR . . . .
C013 C 0.1620(3) 0.6916(4) 0.67344(15) 0.0230(8) Uani 1 1 d . . . . .
C014 C 0.2390(3) 0.2142(5) 0.55684(16) 0.0308(9) Uani 1 1 d . . . . .
H01D H 0.2426 0.2866 0.5289 0.046 Uiso 1 1 calc GR . . . .
H01E H 0.1731 0.2064 0.5596 0.046 Uiso 1 1 calc GR . . . .
H01F H 0.2613 0.1114 0.5491 0.046 Uiso 1 1 calc GR . . . .
C015 C 0.6553(3) 0.7379(5) 0.61622(17) 0.0289(9) Uani 1 1 d . . . . .
H015 H 0.6434 0.6234 0.6170 0.035 Uiso 1 1 calc R . . . .
C016 C 0.5252(4) 0.7670(6) 0.52617(18) 0.0411(12) Uani 1 1 d . . . . .
H01I H 0.4665 0.8249 0.5120 0.062 Uiso 1 1 calc GR . . . .
H01J H 0.5119 0.6552 0.5239 0.062 Uiso 1 1 calc GR . . . .
H01K H 0.5719 0.7919 0.5062 0.062 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
C00Y O001 C00G 126.9(3) . . ?
C00O O003 C00H 127.2(3) . . ?
C013 O004 H004 109.5 . . ?
C00D O005 H005 109.5 . . ?
C00A C009 H009 107.5 . . ?
C00A C009 C013 116.1(3) . . ?
C00V C009 H009 107.5 . . ?
C00V C009 C00A 114.7(3) . . ?
C00V C009 C013 103.2(3) . . ?
C013 C009 H009 107.5 . . ?
C009 C00A H00A 108.4 . . ?
C009 C00A H00B 108.4 . . ?
C009 C00A C00Q 115.4(3) . . ?
H00A C00A H00B 107.5 . . ?
C00Q C00A H00A 108.4 . . ?
C00Q C00A H00B 108.4 . . ?
H00N C00B H00O 109.5 . . ?
H00N C00B H00P 109.5 . . ?
H00O C00B H00P 109.5 . . ?
C00H C00B H00N 109.5 . . ?
C00H C00B H00O 109.5 . . ?
C00H C00B H00P 109.5 . . ?
H00C C00C H00D 107.5 . . ?
C00J C00C H00C 108.5 . . ?
C00J C00C H00D 108.5 . . ?
C00U C00C H00C 108.5 . . ?
C00U C00C H00D 108.5 . . ?
C00U C00C C00J 115.1(3) . . ?
O005 C00D C00P 107.1(3) . . ?
O005 C00D C00S 106.8(3) . . ?
O005 C00D C015 110.5(3) . . ?
C00S C00D C00P 115.7(3) . . ?
C00S C00D C015 110.8(3) . . ?
C015 C00D C00P 106.0(3) . . ?
C00H C00E H00Q 106.0 . . ?
C00H C00E C00K 112.8(3) . . ?
C00H C00E C00R 112.8(3) . . ?
C00K C00E H00Q 106.0 . . ?
C00R C00E H00Q 106.0 . . ?
C00R C00E C00K 112.6(3) . . ?
C00G C00F H00F 105.4 . . ?
C00J C00F H00F 105.4 . . ?
C00J C00F C00G 114.2(3) . . ?
C00J C00F C00Q 113.2(3) . . ?
C00Q C00F H00F 105.4 . . ?
C00Q C00F C00G 112.3(3) . . ?
O001 C00G C00F 112.6(3) . . ?
O001 C00G C00Z 110.7(3) . . ?
O001 C00G C014 101.6(3) . . ?
C00Z C00G C00F 112.5(3) . . ?
C014 C00G C00F 110.5(3) . . ?
C014 C00G C00Z 108.3(3) . . ?
O003 C00H C00B 100.6(3) . . ?
O003 C00H C00E 112.0(3) . . ?
O003 C00H C00N 111.0(3) . . ?
C00E C00H C00B 109.9(3) . . ?
C00N C00H C00B 107.5(3) . . ?
C00N C00H C00E 114.8(3) . . ?
O007 C00I C00J 119.2(3) . . ?
O007 C00I C013 117.4(3) . . ?
C00J C00I C013 123.4(3) . . ?
C00C C00J C00F 114.2(3) . . ?
C00C C00J H00J 105.7 . . ?
C00F C00J H00J 105.7 . . ?
C00I C00J C00C 109.3(3) . . ?
C00I C00J C00F 115.4(3) . . ?
C00I C00J H00J 105.7 . . ?
C00E C00K H00R 105.6 . . ?
C00M C00K C00E 114.7(3) . . ?
C00M C00K H00R 105.6 . . ?
C00S C00K C00E 114.8(3) . . ?
C00S C00K H00R 105.6 . . ?
C00S C00K C00M 109.6(3) . . ?
H00S C00L H00U 107.5 . . ?
C00M C00L H00S 108.6 . . ?
C00M C00L H00U 108.6 . . ?
C00O C00L H00S 108.6 . . ?
C00O C00L H00U 108.6 . . ?
C00O C00L C00M 114.8(3) . . ?
C00K C00M C00L 114.9(3) . . ?
C00K C00M H00V 108.5 . . ?
C00K C00M H00X 108.5 . . ?
C00L C00M H00V 108.5 . . ?
C00L C00M H00X 108.5 . . ?
H00V C00M H00X 107.5 . . ?
C00H C00N H00Y 109.5 . . ?
C00H C00N H 109.5 . . ?
C00H C00N HA 109.5 . . ?
H00Y C00N H 109.5 . . ?
H00Y C00N HA 109.5 . . ?
H C00N HA 109.5 . . ?
O003 C00O C00L 121.1(3) . . ?
O008 C00O O003 117.1(4) . . ?
O008 C00O C00L 121.7(4) . . ?
C00D C00P H00Z 128.2 . . ?
C00X C00P C00D 103.7(3) . . ?
C00X C00P H00Z 128.2 . . ?
C00A C00Q H00E 108.6 . . ?
C00A C00Q H00G 108.6 . . ?
C00F C00Q C00A 114.8(3) . . ?
C00F C00Q H00E 108.6 . . ?
C00F C00Q H00G 108.6 . . ?
H00E C00Q H00G 107.5 . . ?
C00E C00R H00 108.6 . . ?
C00E C00R HB 108.6 . . ?
H00 C00R HB 107.6 . . ?
C011 C00R C00E 114.7(3) . . ?
C011 C00R H00 108.6 . . ?
C011 C00R HB 108.6 . . ?
O002 C00S C00D 117.3(3) . . ?
O002 C00S C00K 119.5(3) . . ?
C00K C00S C00D 123.2(3) . . ?
C00W C00T H00T 128.1 . . ?
C00W C00T C013 103.8(3) . . ?
C013 C00T H00T 128.1 . . ?
C00C C00U H00H 108.6 . . ?
C00C C00U H00I 108.6 . . ?
H00H C00U H00I 107.6 . . ?
C00Y C00U C00C 114.6(3) . . ?
C00Y C00U H00H 108.6 . . ?
C00Y C00U H00I 108.6 . . ?
C00W C00V C009 112.3(4) . . ?
C00W C00V C012 127.8(4) . . ?
C012 C00V C009 119.9(4) . . ?
C00T C00W H00W 123.0 . . ?
C00V C00W C00T 113.9(4) . . ?
C00V C00W H00W 123.0 . . ?
C00P C00X H0AA 123.3 . . ?
C010 C00X C00P 113.4(4) . . ?
C010 C00X H0AA 123.3 . . ?
O001 C00Y C00U 122.2(3) . . ?
O006 C00Y O001 115.9(4) . . ?
O006 C00Y C00U 121.9(4) . . ?
C00G C00Z H00K 109.5 . . ?
C00G C00Z H00L 109.5 . . ?
C00G C00Z H00M 109.5 . . ?
H00K C00Z H00L 109.5 . . ?
H00K C00Z H00M 109.5 . . ?
H00L C00Z H00M 109.5 . . ?
C00X C010 C015 111.2(4) . . ?
C00X C010 C016 126.9(4) . . ?
C016 C010 C015 121.8(4) . . ?
C00R C011 H01G 108.2 . . ?
C00R C011 H01H 108.2 . . ?
C00R C011 C015 116.4(3) . . ?
H01G C011 H01H 107.3 . . ?
C015 C011 H01G 108.2 . . ?
C015 C011 H01H 108.2 . . ?
C00V C012 H01A 109.5 . . ?
C00V C012 H01B 109.5 . . ?
C00V C012 H01C 109.5 . . ?
H01A C012 H01B 109.5 . . ?
H01A C012 H01C 109.5 . . ?
H01B C012 H01C 109.5 . . ?
O004 C013 C009 109.6(3) . . ?
O004 C013 C00I 107.4(3) . . ?
O004 C013 C00T 107.9(3) . . ?
C00I C013 C009 109.5(3) . . ?
C00I C013 C00T 116.4(3) . . ?
C00T C013 C009 106.0(3) . . ?
C00G C014 H01D 109.5 . . ?
C00G C014 H01E 109.5 . . ?
C00G C014 H01F 109.5 . . ?
H01D C014 H01E 109.5 . . ?
H01D C014 H01F 109.5 . . ?
H01E C014 H01F 109.5 . . ?
C00D C015 C011 116.1(3) . . ?
C00D C015 H015 107.1 . . ?
C010 C015 C00D 104.8(3) . . ?
C010 C015 C011 114.1(4) . . ?
C010 C015 H015 107.1 . . ?
C011 C015 H015 107.1 . . ?
C010 C016 H01I 109.5 . . ?
C010 C016 H01J 109.5 . . ?
C010 C016 H01K 109.5 . . ?
H01I C016 H01J 109.5 . . ?
H01I C016 H01K 109.5 . . ?
H01J C016 H01K 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 C00G 1.465(4) . ?
O001 C00Y 1.357(5) . ?
O002 C00S 1.226(5) . ?
O003 C00H 1.486(5) . ?
O003 C00O 1.335(5) . ?
O004 H004 0.8200 . ?
O004 C013 1.403(5) . ?
O005 H005 0.8200 . ?
O005 C00D 1.441(5) . ?
O006 C00Y 1.212(5) . ?
O007 C00I 1.210(5) . ?
O008 C00O 1.201(5) . ?
C009 H009 0.9800 . ?
C009 C00A 1.541(5) . ?
C009 C00V 1.514(6) . ?
C009 C013 1.579(5) . ?
C00A H00A 0.9700 . ?
C00A H00B 0.9700 . ?
C00A C00Q 1.546(5) . ?
C00B H00N 0.9600 . ?
C00B H00O 0.9600 . ?
C00B H00P 0.9600 . ?
C00B C00H 1.538(5) . ?
C00C H00C 0.9700 . ?
C00C H00D 0.9700 . ?
C00C C00J 1.536(5) . ?
C00C C00U 1.527(5) . ?
C00D C00P 1.554(6) . ?
C00D C00S 1.530(5) . ?
C00D C015 1.545(6) . ?
C00E H00Q 0.9800 . ?
C00E C00H 1.533(5) . ?
C00E C00K 1.543(5) . ?
C00E C00R 1.536(5) . ?
C00F H00F 0.9800 . ?
C00F C00G 1.563(5) . ?
C00F C00J 1.536(5) . ?
C00F C00Q 1.541(5) . ?
C00G C00Z 1.538(5) . ?
C00G C014 1.519(5) . ?
C00H C00N 1.505(6) . ?
C00I C00J 1.527(5) . ?
C00I C013 1.535(5) . ?
C00J H00J 0.9800 . ?
C00K H00R 0.9800 . ?
C00K C00M 1.532(5) . ?
C00K C00S 1.528(5) . ?
C00L H00S 0.9700 . ?
C00L H00U 0.9700 . ?
C00L C00M 1.534(5) . ?
C00L C00O 1.498(6) . ?
C00M H00V 0.9700 . ?
C00M H00X 0.9700 . ?
C00N H00Y 0.9600 . ?
C00N H 0.9600 . ?
C00N HA 0.9600 . ?
C00P H00Z 0.9300 . ?
C00P C00X 1.501(6) . ?
C00Q H00E 0.9700 . ?
C00Q H00G 0.9700 . ?
C00R H00 0.9700 . ?
C00R HB 0.9700 . ?
C00R C011 1.515(5) . ?
C00T H00T 0.9300 . ?
C00T C00W 1.499(6) . ?
C00T C013 1.547(5) . ?
C00U H00H 0.9700 . ?
C00U H00I 0.9700 . ?
C00U C00Y 1.500(6) . ?
C00V C00W 1.317(6) . ?
C00V C012 1.501(6) . ?
C00W H00W 0.9300 . ?
C00X H0AA 0.9300 . ?
C00X C010 1.333(6) . ?
C00Z H00K 0.9600 . ?
C00Z H00L 0.9600 . ?
C00Z H00M 0.9600 . ?
C010 C015 1.506(6) . ?
C010 C016 1.495(6) . ?
C011 H01G 0.9700 . ?
C011 H01H 0.9700 . ?
C011 C015 1.546(6) . ?
C012 H01A 0.9600 . ?
C012 H01B 0.9600 . ?
C012 H01C 0.9600 . ?
C014 H01D 0.9600 . ?
C014 H01E 0.9600 . ?
C014 H01F 0.9600 . ?
C015 H015 0.9800 . ?
C016 H01I 0.9600 . ?
C016 H01J 0.9600 . ?
C016 H01K 0.9600 . ?
