#------------------------------------------------------------------------------
#$Date: 2024-12-16 19:33:52 +0200 (Mon, 16 Dec 2024) $
#$Revision: 296876 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/91/7159137.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_7159137
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 H24 O3'
_chemical_formula_sum            'C17 H24 O3'
_chemical_formula_weight         276.36
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-06-08
_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                103.504(4)
_cell_angle_beta                 93.744(4)
_cell_angle_gamma                100.253(4)
_cell_formula_units_Z            4
_cell_length_a                   11.4095(5)
_cell_length_b                   11.5799(5)
_cell_length_c                   11.8088(5)
_cell_measurement_reflns_used    8329
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.4990
_cell_measurement_theta_min      4.0060
_cell_volume                     1483.49(12)
_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      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.826
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -52.00  17.00   1.00    2.00    --   -1.30 -38.00 -60.00   69
  2  ω    -38.00  36.00   1.00    2.00    --    1.30 -82.00 -90.00   74
  3  ω     -1.00  25.00   1.00    2.00    --    1.30  38.00  90.00   26
  4  ω     29.00  76.00   1.00    2.00    --    1.30  38.00  90.00   47
  5  ω    -82.00  16.00   1.00    2.00    --    1.30 -38.00-180.00   98
;
_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      0.0448298000
_diffrn_orient_matrix_UB_12      -0.0088874000
_diffrn_orient_matrix_UB_13      -0.0382200000
_diffrn_orient_matrix_UB_21      0.0262083000
_diffrn_orient_matrix_UB_22      0.0625864000
_diffrn_orient_matrix_UB_23      0.0189423000
_diffrn_orient_matrix_UB_31      0.0366754000
_diffrn_orient_matrix_UB_32      -0.0116689000
_diffrn_orient_matrix_UB_33      0.0452165000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.826
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17731
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.826
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.463
_diffrn_reflns_theta_min         3.587
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Mo) X-ray DW Source'
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61088
_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    1.237
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.183
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         7452
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0395
_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)+(0.0540P)²+0.2575P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1079
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6355
_reflns_number_total             7452
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ob01701f2.cif
_cod_data_source_block           ll-6-36-2
_cod_depositor_comments
;
Adding full bibliography for 7159130--7159137.cif.

2024-12-16
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C34 H48 O6'
_cod_original_formula_weight         552.72
_cod_original_formula_moiety         '2(C17 H24 O3)'
_cod_original_formula_units_Z            2
_cod_database_code               7159137
_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   0.986
_shelx_estimated_absorpt_t_min   0.985
_reflns_odcompleteness_completeness 99.23
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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
2.a Ternary CH refined with riding coordinates:
 C007(H007), C00A(H00A), C00J(H00), C00K(H0AA), C00M(H00M), C00Q(H00Q),
 C00T(H2AA), C00U(H00U)
2.b Secondary CH2 refined with riding coordinates:
 C009(H00R,H00S), C00B(H00B,H00C), C00C(H00T,H00V), C00E(H00W,H00X), C00H(H00Y,
 H), C00O(H00D,H00E), C00V(H00I,H00J), C00W(H3AA,HA), C00X(H00K,H00L),
 C012(H01A,H01B)
2.c Aromatic/amide H refined with riding coordinates:
 C00P(H1AA), C00Z(H00Z)
2.d Idealised Me refined as rotating group:
 C00S(H00F,H00G,H00H), C00Y(H00N,H00O,H00P), C010(H01F,H01G,H01H), C011(H01I,
 H01J,H01K), C013(H01L,H01M,H01N), C014(H01C,H01D,H01E)
;
_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 2.224
_oxdiff_exptl_absorpt_empirical_full_min 0.671
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
O001 O 0.62541(6) 0.76640(7) 0.34551(6) 0.01721(15) Uani 1 1 d . . . . .
O002 O 0.07321(7) 0.32325(7) -0.10835(6) 0.01758(16) Uani 1 1 d . . . . .
O003 O 0.13563(8) 0.46057(7) -0.20133(7) 0.02437(18) Uani 1 1 d . . . . .
O004 O 0.96491(8) 0.85416(8) 0.71253(7) 0.02585(18) Uani 1 1 d . . . . .
O005 O 0.38486(7) 0.28698(9) 0.24836(7) 0.0292(2) Uani 1 1 d . . . . .
O006 O 0.54731(9) 0.58243(8) 0.24880(8) 0.0327(2) Uani 1 1 d . . . . .
C007 C 0.47944(9) 0.22188(9) -0.03297(8) 0.01391(18) Uani 1 1 d . . . . .
H007 H 0.4780 0.2712 -0.0920 0.017 Uiso 1 1 calc R . . . .
C008 C 0.93290(9) 0.77085(9) 0.62568(8) 0.0163(2) Uani 1 1 d . . . . .
C009 C 0.36351(9) 0.12546(9) -0.05559(9) 0.01637(19) Uani 1 1 d . . . . .
H00R H 0.3710 0.0582 -0.1222 0.020 Uiso 1 1 calc R . . . .
H00S H 0.3555 0.0923 0.0142 0.020 Uiso 1 1 calc R . . . .
C00A C 0.81019(9) 0.84701(9) 0.48886(8) 0.01359(18) Uani 1 1 d . . . . .
H00A H 0.8506 0.9263 0.5428 0.016 Uiso 1 1 calc R . . . .
C00B C 0.88805(9) 0.82469(10) 0.38782(8) 0.01583(19) Uani 1 1 d . . . . .
H00B H 0.8886 0.8904 0.3470 0.019 Uiso 1 1 calc R . . . .
H00C H 0.8495 0.7477 0.3311 0.019 Uiso 1 1 calc R . . . .
C00C C 0.32567(9) 0.44947(9) 0.03378(9) 0.01651(19) Uani 1 1 d . . . . .
H00T H 0.3619 0.4133 -0.0365 0.020 Uiso 1 1 calc R . . . .
H00V H 0.3884 0.5138 0.0855 0.020 Uiso 1 1 calc R . . . .
C00D C 0.59629(9) 0.64800(10) 0.34128(9) 0.0187(2) Uani 1 1 d . . . . .
C00E C 0.24844(9) 0.16988(10) -0.08263(9) 0.0170(2) Uani 1 1 d . . . . .
H00W H 0.1866 0.0989 -0.1252 0.020 Uiso 1 1 calc R . . . .
H00X H 0.2649 0.2238 -0.1360 0.020 Uiso 1 1 calc R . . . .
C00F C 0.58973(9) 0.16535(9) -0.04045(9) 0.01622(19) Uani 1 1 d . . . . .
C00G C 0.39202(9) 0.31286(9) 0.15498(8) 0.01597(19) Uani 1 1 d . . . . .
C00H C 0.22389(9) 0.50725(9) -0.00425(9) 0.0168(2) Uani 1 1 d . . . . .
H00Y H 0.1754 0.5255 0.0618 0.020 Uiso 1 1 calc R . . . .
H H 0.2592 0.5851 -0.0211 0.020 Uiso 1 1 calc R . . . .
C00I C 0.07159(9) 0.26316(10) -0.01081(9) 0.0172(2) Uani 1 1 d . . . . .
C00J C 0.50327(9) 0.30834(9) 0.09277(8) 0.01423(19) Uani 1 1 d . . . . .
H00 H 0.5351 0.3919 0.0848 0.017 Uiso 1 1 calc R . . . .
C00K C 0.28579(9) 0.35158(9) 0.09838(8) 0.01500(19) Uani 1 1 d . . . . .
H0AA H 0.2427 0.3892 0.1640 0.018 Uiso 1 1 calc R . . . .
C00L C 0.14204(9) 0.42986(9) -0.11047(9) 0.01604(19) Uani 1 1 d . . . . .
C00M C 0.80708(9) 0.75237(9) 0.56251(8) 0.01483(19) Uani 1 1 d . . . . .
H00M H 0.7533 0.7735 0.6244 0.018 Uiso 1 1 calc R . . . .
C00N C 0.68418(9) 0.86437(9) 0.44721(8) 0.01498(19) Uani 1 1 d . . . . .
C00O C 1.01870(9) 0.81803(10) 0.42168(9) 0.0172(2) Uani 1 1 d . . . . .
H00D H 1.0513 0.8851 0.4915 0.021 Uiso 1 1 calc R . . . .
H00E H 1.0657 0.8322 0.3569 0.021 Uiso 1 1 calc R . . . .
C00P C 0.65590(9) 0.19127(10) 0.06295(9) 0.0178(2) Uani 1 1 d . . . . .
H1AA H 0.7282 0.1634 0.0744 0.021 Uiso 1 1 calc R . . . .
C00Q C 1.03933(9) 0.69889(9) 0.44860(8) 0.01572(19) Uani 1 1 d . . . . .
H00Q H 0.9882 0.6287 0.3896 0.019 Uiso 1 1 calc R . . . .
C00R C 1.16973(10) 0.68753(10) 0.44718(9) 0.0193(2) Uani 1 1 d . . . . .
C00S C 0.69318(10) 0.97451(10) 0.39566(9) 0.0197(2) Uani 1 1 d . . . . .
H00F H 0.7429 0.9651 0.3308 0.029 Uiso 1 1 calc GR . . . .
H00G H 0.7296 1.0479 0.4564 0.029 Uiso 1 1 calc GR . . . .
H00H H 0.6128 0.9812 0.3667 0.029 Uiso 1 1 calc GR . . . .
C00T C 0.19650(9) 0.23806(9) 0.02388(8) 0.01531(19) Uani 1 1 d . . . . .
H2AA H 0.1822 0.1811 0.0757 0.018 Uiso 1 1 calc R . . . .
C00U C 1.01479(9) 0.68812(10) 0.57527(9) 0.0167(2) Uani 1 1 d . . . . .
H00U H 0.9741 0.6028 0.5700 0.020 Uiso 1 1 calc R . . . .
C00V C 0.75547(9) 0.62186(10) 0.49405(9) 0.0185(2) Uani 1 1 d . . . . .
H00I H 0.7648 0.5673 0.5459 0.022 Uiso 1 1 calc R . . . .
H00J H 0.8028 0.6004 0.4276 0.022 Uiso 1 1 calc R . . . .
C00W C 0.60413(9) 0.26910(10) 0.15924(9) 0.0186(2) Uani 1 1 d . . . . .
H3AA H 0.6651 0.3402 0.2031 0.022 Uiso 1 1 calc R . . . .
HA H 0.5717 0.2225 0.2145 0.022 Uiso 1 1 calc R . . . .
C00X C 0.62274(9) 0.59903(10) 0.44608(10) 0.0201(2) Uani 1 1 d . . . . .
H00K H 0.5912 0.5105 0.4244 0.024 Uiso 1 1 calc R . . . .
H00L H 0.5783 0.6354 0.5099 0.024 Uiso 1 1 calc R . . . .
C00Y C 0.60127(10) 0.88064(11) 0.54375(9) 0.0214(2) Uani 1 1 d . . . . .
H00N H 0.5226 0.8875 0.5105 0.032 Uiso 1 1 calc GR . . . .
H00O H 0.6357 0.9544 0.6049 0.032 Uiso 1 1 calc GR . . . .
H00P H 0.5923 0.8104 0.5777 0.032 Uiso 1 1 calc GR . . . .
C00Z C 1.22213(10) 0.69514(10) 0.55345(10) 0.0204(2) Uani 1 1 d . . . . .
H00Z H 1.3037 0.6904 0.5687 0.025 Uiso 1 1 calc R . . . .
C010 C 0.61210(10) 0.08777(11) -0.15426(10) 0.0229(2) Uani 1 1 d . . . . .
H01F H 0.5504 0.0134 -0.1763 0.034 Uiso 1 1 calc GR . . . .
H01G H 0.6912 0.0670 -0.1457 0.034 Uiso 1 1 calc GR . . . .
H01H H 0.6093 0.1322 -0.2153 0.034 Uiso 1 1 calc GR . . . .
C011 C 0.01675(10) 0.33211(11) 0.09165(10) 0.0224(2) Uani 1 1 d . . . . .
H01I H 0.0678 0.4123 0.1241 0.034 Uiso 1 1 calc GR . . . .
H01J H 0.0104 0.2870 0.1524 0.034 Uiso 1 1 calc GR . . . .
H01K H -0.0632 0.3414 0.0644 0.034 Uiso 1 1 calc GR . . . .
C012 C 1.13890(10) 0.71203(11) 0.64664(9) 0.0227(2) Uani 1 1 d . . . . .
H01A H 1.1591 0.7953 0.6979 0.027 Uiso 1 1 calc R . . . .
H01B H 1.1416 0.6534 0.6953 0.027 Uiso 1 1 calc R . . . .
C013 C -0.01819(10) 0.14492(11) -0.06524(11) 0.0249(2) Uani 1 1 d . . . . .
H01L H -0.0960 0.1633 -0.0866 0.037 Uiso 1 1 calc GR . . . .
H01M H -0.0270 0.0951 -0.0085 0.037 Uiso 1 1 calc GR . . . .
H01N H 0.0109 0.1006 -0.1355 0.037 Uiso 1 1 calc GR . . . .
C014 C 1.22601(12) 0.66985(14) 0.33532(11) 0.0330(3) Uani 1 1 d . . . . .
H01C H 1.1833 0.5946 0.2805 0.049 Uiso 1 1 calc GR . . . .
H01D H 1.3101 0.6650 0.3512 0.049 Uiso 1 1 calc GR . . . .
H01E H 1.2215 0.7384 0.3008 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 0.0033 0.0016 '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 0.0106 0.0060 '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
C00D O001 C00N 126.79(8) . . ?
C00L O002 C00I 126.95(8) . . ?
C009 C007 H007 109.2 . . ?
C009 C007 C00J 114.72(8) . . ?
C00F C007 H007 109.2 . . ?
C00F C007 C009 111.77(8) . . ?
C00F C007 C00J 102.43(7) . . ?
C00J C007 H007 109.2 . . ?
O004 C008 C00M 119.01(9) . . ?
O004 C008 C00U 122.19(9) . . ?
C00U C008 C00M 118.75(9) . . ?
C007 C009 H00R 108.4 . . ?
C007 C009 H00S 108.4 . . ?
H00R C009 H00S 107.5 . . ?
C00E C009 C007 115.30(8) . . ?
C00E C009 H00R 108.4 . . ?
C00E C009 H00S 108.4 . . ?
C00B C00A H00A 105.8 . . ?
C00B C00A C00M 112.80(8) . . ?
C00B C00A C00N 112.14(7) . . ?
C00M C00A H00A 105.8 . . ?
C00M C00A C00N 113.64(8) . . ?
C00N C00A H00A 105.8 . . ?
C00A C00B H00B 108.2 . . ?
C00A C00B H00C 108.2 . . ?
C00A C00B C00O 116.23(8) . . ?
H00B C00B H00C 107.4 . . ?
C00O C00B H00B 108.2 . . ?
C00O C00B H00C 108.2 . . ?
H00T C00C H00V 107.7 . . ?
C00H C00C H00T 108.8 . . ?
C00H C00C H00V 108.8 . . ?
C00K C00C H00T 108.8 . . ?
C00K C00C H00V 108.8 . . ?
C00K C00C C00H 113.82(8) . . ?
O001 C00D C00X 121.99(9) . . ?
O006 C00D O001 116.20(10) . . ?
O006 C00D C00X 121.81(10) . . ?
C009 C00E H00W 108.3 . . ?
C009 C00E H00X 108.3 . . ?
C009 C00E C00T 115.79(8) . . ?
H00W C00E H00X 107.4 . . ?
C00T C00E H00W 108.3 . . ?
C00T C00E H00X 108.3 . . ?
C00P C00F C007 112.17(9) . . ?
C00P C00F C010 127.47(10) . . ?
C010 C00F C007 120.34(9) . . ?
O005 C00G C00J 121.78(9) . . ?
O005 C00G C00K 119.32(9) . . ?
C00J C00G C00K 118.90(8) . . ?
C00C C00H H00Y 108.7 . . ?
C00C C00H H 108.7 . . ?
H00Y C00H H 107.6 . . ?
C00L C00H C00C 114.39(8) . . ?
C00L C00H H00Y 108.7 . . ?
C00L C00H H 108.7 . . ?
O002 C00I C00T 112.05(8) . . ?
O002 C00I C011 110.97(8) . . ?
O002 C00I C013 101.22(8) . . ?
C011 C00I C00T 113.78(8) . . ?
C011 C00I C013 106.86(9) . . ?
C013 C00I C00T 111.13(9) . . ?
C007 C00J H00 107.5 . . ?
C00G C00J C007 113.54(8) . . ?
C00G C00J H00 107.5 . . ?
C00G C00J C00W 113.87(8) . . ?
C00W C00J C007 106.61(8) . . ?
C00W C00J H00 107.5 . . ?
C00C C00K C00G 112.37(8) . . ?
C00C C00K H0AA 106.4 . . ?
C00C C00K C00T 114.84(8) . . ?
C00G C00K H0AA 106.4 . . ?
C00G C00K C00T 109.79(8) . . ?
C00T C00K H0AA 106.4 . . ?
O002 C00L C00H 121.44(9) . . ?
O003 C00L O002 117.09(9) . . ?
O003 C00L C00H 121.47(10) . . ?
C008 C00M C00A 107.52(8) . . ?
C008 C00M H00M 106.7 . . ?
C00A C00M H00M 106.7 . . ?
C00V C00M C008 114.12(8) . . ?
C00V C00M C00A 114.52(8) . . ?
C00V C00M H00M 106.7 . . ?
O001 C00N C00A 111.91(8) . . ?
O001 C00N C00S 101.13(7) . . ?
O001 C00N C00Y 110.47(8) . . ?
C00S C00N C00A 111.08(8) . . ?
C00S C00N C00Y 107.40(9) . . ?
C00Y C00N C00A 114.00(8) . . ?
C00B C00O H00D 108.2 . . ?
C00B C00O H00E 108.2 . . ?
C00B C00O C00Q 116.36(8) . . ?
H00D C00O H00E 107.4 . . ?
C00Q C00O H00D 108.2 . . ?
C00Q C00O H00E 108.2 . . ?
C00F C00P H1AA 123.6 . . ?
C00F C00P C00W 112.86(9) . . ?
C00W C00P H1AA 123.6 . . ?
C00O C00Q H00Q 109.4 . . ?
C00O C00Q C00U 114.25(8) . . ?
C00R C00Q C00O 111.89(8) . . ?
C00R C00Q H00Q 109.4 . . ?
C00R C00Q C00U 102.10(8) . . ?
C00U C00Q H00Q 109.4 . . ?
C00Z C00R C00Q 112.26(10) . . ?
C00Z C00R C014 126.92(10) . . ?
C014 C00R C00Q 120.82(9) . . ?
C00N C00S H00F 109.5 . . ?
C00N C00S H00G 109.5 . . ?
C00N C00S H00H 109.5 . . ?
H00F C00S H00G 109.5 . . ?
H00F C00S H00H 109.5 . . ?
H00G C00S H00H 109.5 . . ?
C00E C00T C00I 111.70(8) . . ?
C00E C00T C00K 113.20(8) . . ?
C00E C00T H2AA 105.7 . . ?
C00I C00T H2AA 105.7 . . ?
C00K C00T C00I 113.86(8) . . ?
C00K C00T H2AA 105.7 . . ?
C008 C00U C00Q 110.93(8) . . ?
C008 C00U H00U 108.2 . . ?
C008 C00U C012 114.95(9) . . ?
C00Q C00U H00U 108.2 . . ?
C012 C00U C00Q 106.29(8) . . ?
C012 C00U H00U 108.2 . . ?
C00M C00V H00I 108.7 . . ?
C00M C00V H00J 108.7 . . ?
C00M C00V C00X 114.21(9) . . ?
H00I C00V H00J 107.6 . . ?
C00X C00V H00I 108.7 . . ?
C00X C00V H00J 108.7 . . ?
C00J C00W H3AA 111.1 . . ?
C00J C00W HA 111.1 . . ?
C00P C00W C00J 103.20(8) . . ?
C00P C00W H3AA 111.1 . . ?
C00P C00W HA 111.1 . . ?
H3AA C00W HA 109.1 . . ?
C00D C00X C00V 115.84(9) . . ?
C00D C00X H00K 108.3 . . ?
C00D C00X H00L 108.3 . . ?
C00V C00X H00K 108.3 . . ?
C00V C00X H00L 108.3 . . ?
H00K C00X H00L 107.4 . . ?
C00N C00Y H00N 109.5 . . ?
C00N C00Y H00O 109.5 . . ?
C00N C00Y H00P 109.5 . . ?
H00N C00Y H00O 109.5 . . ?
H00N C00Y H00P 109.5 . . ?
H00O C00Y H00P 109.5 . . ?
C00R C00Z H00Z 123.5 . . ?
C00R C00Z C012 112.96(10) . . ?
C012 C00Z H00Z 123.5 . . ?
C00F C010 H01F 109.5 . . ?
C00F C010 H01G 109.5 . . ?
C00F C010 H01H 109.5 . . ?
H01F C010 H01G 109.5 . . ?
H01F C010 H01H 109.5 . . ?
H01G C010 H01H 109.5 . . ?
C00I C011 H01I 109.5 . . ?
C00I C011 H01J 109.5 . . ?
C00I C011 H01K 109.5 . . ?
H01I C011 H01J 109.5 . . ?
H01I C011 H01K 109.5 . . ?
H01J C011 H01K 109.5 . . ?
C00U C012 H01A 111.1 . . ?
C00U C012 H01B 111.1 . . ?
C00Z C012 C00U 103.08(8) . . ?
C00Z C012 H01A 111.1 . . ?
C00Z C012 H01B 111.1 . . ?
H01A C012 H01B 109.1 . . ?
C00I C013 H01L 109.5 . . ?
C00I C013 H01M 109.5 . . ?
C00I C013 H01N 109.5 . . ?
H01L C013 H01M 109.5 . . ?
H01L C013 H01N 109.5 . . ?
H01M C013 H01N 109.5 . . ?
C00R C014 H01C 109.5 . . ?
C00R C014 H01D 109.5 . . ?
C00R C014 H01E 109.5 . . ?
H01C C014 H01D 109.5 . . ?
H01C C014 H01E 109.5 . . ?
H01D C014 H01E 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 C00D 1.3403(13) . ?
O001 C00N 1.4720(11) . ?
O002 C00I 1.4778(12) . ?
O002 C00L 1.3465(13) . ?
O003 C00L 1.2084(13) . ?
O004 C008 1.2163(13) . ?
O005 C00G 1.2125(12) . ?
O006 C00D 1.2097(13) . ?
C007 H007 1.0000 . ?
C007 C009 1.5350(13) . ?
C007 C00F 1.5167(14) . ?
C007 C00J 1.5611(13) . ?
C008 C00M 1.5294(13) . ?
C008 C00U 1.5067(15) . ?
C009 H00R 0.9900 . ?
C009 H00S 0.9900 . ?
C009 C00E 1.5338(14) . ?
C00A H00A 1.0000 . ?
C00A C00B 1.5349(13) . ?
C00A C00M 1.5473(13) . ?
C00A C00N 1.5511(13) . ?
C00B H00B 0.9900 . ?
C00B H00C 0.9900 . ?
C00B C00O 1.5380(14) . ?
C00C H00T 0.9900 . ?
C00C H00V 0.9900 . ?
C00C C00H 1.5319(13) . ?
C00C C00K 1.5295(14) . ?
C00D C00X 1.5114(15) . ?
C00E H00W 0.9900 . ?
C00E H00X 0.9900 . ?
C00E C00T 1.5351(14) . ?
C00F C00P 1.3338(14) . ?
C00F C010 1.4970(15) . ?
C00G C00J 1.5104(14) . ?
C00G C00K 1.5311(13) . ?
C00H H00Y 0.9900 . ?
C00H H 0.9900 . ?
C00H C00L 1.5075(14) . ?
C00I C00T 1.5525(13) . ?
C00I C011 1.5227(15) . ?
C00I C013 1.5300(15) . ?
C00J H00 1.0000 . ?
C00J C00W 1.5432(13) . ?
C00K H0AA 1.0000 . ?
C00K C00T 1.5512(14) . ?
C00M H00M 1.0000 . ?
C00M C00V 1.5280(14) . ?
C00N C00S 1.5270(14) . ?
C00N C00Y 1.5276(14) . ?
C00O H00D 0.9900 . ?
C00O H00E 0.9900 . ?
C00O C00Q 1.5396(14) . ?
C00P H1AA 0.9500 . ?
C00P C00W 1.5009(15) . ?
C00Q H00Q 1.0000 . ?
C00Q C00R 1.5175(14) . ?
C00Q C00U 1.5688(14) . ?
C00R C00Z 1.3310(15) . ?
C00R C014 1.4935(16) . ?
C00S H00F 0.9800 . ?
C00S H00G 0.9800 . ?
C00S H00H 0.9800 . ?
C00T H2AA 1.0000 . ?
C00U H00U 1.0000 . ?
C00U C012 1.5452(14) . ?
C00V H00I 0.9900 . ?
C00V H00J 0.9900 . ?
C00V C00X 1.5360(14) . ?
C00W H3AA 0.9900 . ?
C00W HA 0.9900 . ?
C00X H00K 0.9900 . ?
C00X H00L 0.9900 . ?
C00Y H00N 0.9800 . ?
C00Y H00O 0.9800 . ?
C00Y H00P 0.9800 . ?
C00Z H00Z 0.9500 . ?
C00Z C012 1.5010(16) . ?
C010 H01F 0.9800 . ?
C010 H01G 0.9800 . ?
C010 H01H 0.9800 . ?
C011 H01I 0.9800 . ?
C011 H01J 0.9800 . ?
C011 H01K 0.9800 . ?
C012 H01A 0.9900 . ?
C012 H01B 0.9900 . ?
C013 H01L 0.9800 . ?
C013 H01M 0.9800 . ?
C013 H01N 0.9800 . ?
C014 H01C 0.9800 . ?
C014 H01D 0.9800 . ?
C014 H01E 0.9800 . ?
