#------------------------------------------------------------------------------
#$Date: 2024-10-06 09:17:23 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295149 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/37/7133714.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_7133714
loop_
_publ_author_name
'Jose, Jobsy'
'Yadav, Arun'
'Tripathi, Chandra Bhushan'
_publ_section_title
;
 Photoinduced [4+2] cycloaddition of dienes and quinonemethides.
;
_journal_issue                   80
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              11315
_journal_page_last               11318
_journal_paper_doi               10.1039/d4cc03778b
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C27 H37 O4 P'
_chemical_formula_sum            'C27 H37 O4 P'
_chemical_formula_weight         456.53
_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             2024-05-27
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2024-07-11 deposited with the CCDC.	2024-09-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.0870(10)
_cell_angle_beta                 103.6160(10)
_cell_angle_gamma                118.610(2)
_cell_formula_units_Z            2
_cell_length_a                   9.8921(2)
_cell_length_b                   10.1200(2)
_cell_length_c                   14.8901(2)
_cell_measurement_reflns_used    8984
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      77.4640
_cell_measurement_theta_min      3.0800
_cell_volume                     1260.38(5)
_computing_cell_refinement       'CrysAlisPro 1.171.42.88a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.88a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.88a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00  25.00   0.50    0.05    --  -47.50  83.00-121.00  190
  2  ω    -17.00  73.00   0.50    0.05    --   47.50 -83.00 117.00  180
  3  ω    -68.00 -43.00   0.50    0.15    --  -91.75  83.00-121.00   50
  4  ω   -144.00-110.00   0.50    0.15    --  -91.75 -83.00 117.00   68
  5  ω     37.00  70.00   0.50    0.15    --  109.69 -83.00 117.00   66
  6  ω    102.00 157.00   0.50    0.15    --  109.69  83.00-121.00  110
  7  ω    -62.00  -8.00   0.50    0.05    --  -47.50  57.00-180.00  108
  8  ω    -13.00  24.00   0.50    0.05    --  -47.50  19.00-120.00   74
  9  ω     -9.00  26.00   0.50    0.05    --  -47.50  19.00 150.00   70
 10  ω    -23.00  27.00   0.50    0.05    --  -47.50  19.00 -60.00  100
 11  ω    -19.00  23.00   0.50    0.05    --  -47.50  19.00-150.00   84
 12  ω    -20.00   6.00   0.50    0.05    --  -47.50  19.00 -90.00   52
 13  ω   -111.00 -86.00   0.50    0.15    --  -91.75 -99.00-120.00   50
 14  ω   -166.00-107.00   0.50    0.15    --  -91.75 -19.00 -60.00  118
 15  ω   -142.00 -86.00   0.50    0.15    --  -91.75 -99.00-150.00  112
 16  ω   -162.00-116.00   0.50    0.15    --  -91.75 -57.00  60.00   92
 17  ω   -157.00 -87.00   0.50    0.15    --  -91.75 -99.00  90.00  140
 18  ω   -159.00-116.00   0.50    0.15    --  -91.75 -99.00-120.00   86
 19  ω   -105.00 -77.00   0.50    0.15    --  -91.75 -57.00  60.00   56
 20  ω     39.00  96.00   0.50    0.15    --  109.69 -99.00 -90.00  114
 21  ω     39.00 104.00   0.50    0.15    --  109.69 -99.00  30.00  130
 22  ω     40.00  75.00   0.50    0.15    --  109.69 -77.00 -90.00   70
 23  ω     65.00 105.00   0.50    0.15    --  109.69 -99.00 120.00   80
 24  ω     37.00  68.00   0.50    0.15    --  109.69 -57.00  60.00   62
 25  ω     45.00  87.00   0.50    0.15    --  109.69-125.00  90.00   84
 26  ω     43.00 102.00   0.50    0.15    --  109.69 -99.00-150.00  118
 27  ω     38.00  68.00   0.50    0.15    --  109.69 -57.00-150.00   60
 28  ω     40.00  68.00   0.50    0.15    --  109.69 -57.00 120.00   56
 29  ω     68.00  94.00   0.50    0.15    --  109.69 -77.00 -30.00   52
 30  ω     98.00 170.00   0.50    0.15    --  109.69  19.00 150.00  144
 31  ω    138.00 176.00   0.50    0.15    --  109.69  57.00-180.00   76
 32  ω     95.00 132.00   0.50    0.15    --  109.69  57.00-180.00   74
 33  ω     64.00 106.00   0.50    0.15    --  109.69 -99.00  90.00   84
 34  ω     78.00 106.00   0.50    0.15    --  109.69 -99.00 -60.00   56
 35  ω     38.00  63.00   0.50    0.15    --  109.69 -57.00 -60.00   50
 36  ω     58.00  84.00   0.50    0.15    --  109.69 -99.00-180.00   52
 37  ω     82.00 107.00   0.50    0.15    --  109.69 -77.00 -90.00   50
 38  ω     37.00  68.00   0.50    0.15    --  109.69 -57.00 -90.00   62
 39  ω     77.00 105.00   0.50    0.15    --  109.69 -83.00 117.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1224838000
_diffrn_orient_matrix_UB_12      -0.0857358000
_diffrn_orient_matrix_UB_13      -0.0940703000
_diffrn_orient_matrix_UB_21      -0.0757503000
_diffrn_orient_matrix_UB_22      0.1014747000
_diffrn_orient_matrix_UB_23      0.0034034000
_diffrn_orient_matrix_UB_31      0.1148201000
_diffrn_orient_matrix_UB_32      0.1138826000
_diffrn_orient_matrix_UB_33      -0.0517541000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15215
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.965
_diffrn_reflns_theta_min         3.081
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.198
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.88a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_description       block
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.627
_exptl_crystal_size_mid          0.269
_exptl_crystal_size_min          0.088
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         5127
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0427
_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)+(0.0624P)²+0.2343P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1195
_refine_ls_wR_factor_ref         0.1235
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4512
_reflns_number_total             5127
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc03778b2.cif
_cod_data_source_block           xrf03052024b_auto
_cod_depositor_comments
'Adding full bibliography for 7133713--7133714.cif.'
_cod_database_code               7133714
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'c27 h37 O4 P'
_chemical_oxdiff_usercomment     'crystallized from 1-PrOH'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 99.96
_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
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00B(H00B), C00G(H00G)
2.b Secondary CH2 refined with riding coordinates:
 C00D(H00C,H00D)
2.c Aromatic/amide H refined with riding coordinates:
 C006(H006), C00A(H00A), C00F(H00F), C00J(H00J), C00K(H00K), C00L(H00L),
 C00N(H00N), C00S(H00Z), C00U(H1)
2.d Idealised Me refined as rotating group:
 C00M(H00E,H00H,H00I), C00O(H00M,H00O,H00P), C00P(H00Q,H00R,H00S), C00Q(H00T,
 H00U,H00V), C00R(H00W,H00X,H00Y), C00T(H00,H,HA), C00V(H2,HB,HC), C00W(H3,HD,
 HE)
;
_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 1.491
_oxdiff_exptl_absorpt_empirical_full_min 0.606
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
P001 P 0.29134(4) 0.65780(4) 0.47396(3) 0.04333(13) Uani 1 1 d . . . . .
O002 O 0.18151(15) 0.49507(13) 0.46464(9) 0.0606(3) Uani 1 1 d . . . . .
O003 O 0.22399(13) 0.74817(14) 0.41064(9) 0.0582(3) Uani 1 1 d . . . . .
O004 O 0.34698(15) 0.74396(16) 0.57543(8) 0.0646(3) Uani 1 1 d . . . . .
O005 O 0.15301(19) 0.49443(14) 0.09382(9) 0.0789(5) Uani 1 1 d . . . . .
C006 C 0.44760(15) 0.76162(15) 0.28584(9) 0.0356(3) Uani 1 1 d . . . . .
H006 H 0.507104 0.866115 0.303716 0.043 Uiso 1 1 calc R U . . .
C007 C 0.24923(16) 0.43992(15) 0.24132(9) 0.0378(3) Uani 1 1 d . . . . .
C008 C 0.47791(15) 0.66315(15) 0.35310(9) 0.0358(3) Uani 1 1 d . . . . .
C009 C 0.34188(16) 0.71137(15) 0.20215(9) 0.0363(3) Uani 1 1 d . . . . .
C00A C 0.35900(16) 0.49915(15) 0.32345(9) 0.0383(3) Uani 1 1 d . . . . .
H00A H 0.361372 0.432251 0.365731 0.046 Uiso 1 1 calc R U . . .
C00B C 0.48422(16) 0.71289(16) 0.45463(9) 0.0390(3) Uani 1 1 d . . . . .
H00B H 0.527052 0.657853 0.495144 0.047 Uiso 1 1 calc R U . . .
C00C C 0.66929(17) 0.64930(18) 0.26699(11) 0.0450(3) Uani 1 1 d . . . . .
C00D C 0.60461(17) 0.88212(17) 0.48727(10) 0.0454(3) Uani 1 1 d . . . . .
H00C H 0.560052 0.942615 0.456709 0.055 Uiso 1 1 calc R U . . .
H00D H 0.623449 0.903245 0.553967 0.055 Uiso 1 1 calc R U . . .
C00E C 0.24099(17) 0.54448(16) 0.17273(10) 0.0423(3) Uani 1 1 d . . . . .
C00F C 0.75957(18) 0.92623(19) 0.46568(11) 0.0514(4) Uani 1 1 d . . . . .
H00F H 0.846877 1.020632 0.492598 0.062 Uiso 1 1 calc R U . . .
C00G C 0.65016(16) 0.68410(17) 0.36060(10) 0.0426(3) Uani 1 1 d . . . . .
H00G H 0.660536 0.609596 0.399410 0.051 Uiso 1 1 calc R U . . .
C00H C 0.13197(19) 0.26915(17) 0.21449(11) 0.0493(4) Uani 1 1 d . . . . .
C00I C 0.32182(19) 0.81859(17) 0.13389(10) 0.0459(3) Uani 1 1 d . . . . .
C00J C 0.77936(17) 0.8386(2) 0.41052(12) 0.0529(4) Uani 1 1 d . . . . .
H00J H 0.880673 0.875009 0.401804 0.063 Uiso 1 1 calc R U . . .
C00K C 0.7255(2) 0.7601(2) 0.20978(13) 0.0573(4) Uani 1 1 d . . . . .
H00K H 0.752046 0.859061 0.228871 0.069 Uiso 1 1 calc R U . . .
C00L C 0.6316(2) 0.5031(2) 0.23630(14) 0.0594(4) Uani 1 1 d . . . . .
H00L H 0.594129 0.426772 0.273522 0.071 Uiso 1 1 calc R U . . .
C00M C 0.2292(2) 0.7327(2) 0.62086(13) 0.0623(5) Uani 1 1 d . . . . .
H00E H 0.124517 0.659831 0.583540 0.094 Uiso 1 1 calc R U . . .
H00H H 0.235783 0.829955 0.628427 0.094 Uiso 1 1 calc R U . . .
H00I H 0.248861 0.700643 0.680910 0.094 Uiso 1 1 calc R U . . .
C00N C 0.7426(3) 0.7255(3) 0.12467(16) 0.0735(6) Uani 1 1 d . . . . .
H00N H 0.779586 0.801064 0.086906 0.088 Uiso 1 1 calc R U . . .
C00O C 0.3629(3) 0.7938(3) 0.04425(13) 0.0727(6) Uani 1 1 d . . . . .
H00M H 0.468451 0.806114 0.059789 0.109 Uiso 1 1 calc R U . . .
H00O H 0.358733 0.866806 0.004185 0.109 Uiso 1 1 calc R U . . .
H00P H 0.287093 0.693151 0.012771 0.109 Uiso 1 1 calc R U . . .
C00P C 0.1559(3) 0.2083(2) 0.12853(15) 0.0721(5) Uani 1 1 d . . . . .
H00Q H 0.131191 0.255606 0.076093 0.108 Uiso 1 1 calc R U . . .
H00R H 0.086473 0.100369 0.115017 0.108 Uiso 1 1 calc R U . . .
H00S H 0.265031 0.230964 0.140691 0.108 Uiso 1 1 calc R U . . .
C00Q C 0.1502(2) 0.7902(3) 0.10942(15) 0.0683(5) Uani 1 1 d . . . . .
H00T H 0.077880 0.686669 0.081659 0.102 Uiso 1 1 calc R U . . .
H00U H 0.139473 0.857012 0.066175 0.102 Uiso 1 1 calc R U . . .
H00V H 0.125560 0.808970 0.165078 0.102 Uiso 1 1 calc R U . . .
C00R C 0.4342(3) 0.9848(2) 0.17544(15) 0.0730(6) Uani 1 1 d . . . . .
H00W H 0.411816 1.004228 0.231849 0.110 Uiso 1 1 calc R U . . .
H00X H 0.418403 1.048865 0.131568 0.110 Uiso 1 1 calc R U . . .
H00Y H 0.542902 1.005810 0.189031 0.110 Uiso 1 1 calc R U . . .
C00S C 0.6490(3) 0.4694(3) 0.15120(17) 0.0783(6) Uani 1 1 d . . . . .
H00Z H 0.622231 0.370561 0.131495 0.094 Uiso 1 1 calc R U . . .
C00T C 0.0631(2) 0.6791(3) 0.35360(16) 0.0766(6) Uani 1 1 d . . . . .
H00 H 0.042884 0.596093 0.311211 0.115 Uiso 1 1 calc R U . . .
H H 0.047417 0.752755 0.318891 0.115 Uiso 1 1 calc R U . . .
HA H -0.009035 0.641943 0.392354 0.115 Uiso 1 1 calc R U . . .
C00U C 0.7054(3) 0.5803(3) 0.09558(16) 0.0787(6) Uani 1 1 d . . . . .
H1 H 0.718277 0.557573 0.038713 0.094 Uiso 1 1 calc R U . . .
C00V C -0.0393(2) 0.2407(2) 0.19257(17) 0.0765(6) Uani 1 1 d . . . . .
H2 H -0.055449 0.277349 0.246420 0.115 Uiso 1 1 calc R U . . .
HB H -0.112700 0.133767 0.176061 0.115 Uiso 1 1 calc R U . . .
HC H -0.057503 0.293181 0.141459 0.115 Uiso 1 1 calc R U . . .
C00W C 0.1584(3) 0.1808(2) 0.29327(16) 0.0914(8) Uani 1 1 d . . . . .
H3 H 0.267446 0.202470 0.309338 0.137 Uiso 1 1 calc R U . . .
HD H 0.088550 0.073959 0.273320 0.137 Uiso 1 1 calc R U . . .
HE H 0.135661 0.210371 0.346744 0.137 Uiso 1 1 calc R U . . .
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'
P P 0.2955 0.4335 '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
O002 P001 O003 114.99(7) . . ?
O002 P001 O004 114.31(8) . . ?
O002 P001 C00B 116.29(7) . . ?
O003 P001 O004 103.99(8) . . ?
O003 P001 C00B 105.70(6) . . ?
O004 P001 C00B 99.77(6) . . ?
C00T O003 P001 122.68(13) . . ?
C00M O004 P001 119.65(12) . . ?
C008 C006 H006 117.4 . . ?
C009 C006 H006 117.4 . . ?
C009 C006 C008 125.13(12) . . ?
C00A C007 C00E 118.43(12) . . ?
C00A C007 C00H 122.92(13) . . ?
C00E C007 C00H 118.65(12) . . ?
C006 C008 C00B 111.73(11) . . ?
C006 C008 C00G 109.28(11) . . ?
C00A C008 C006 112.35(11) . . ?
C00A C008 C00B 110.38(11) . . ?
C00A C008 C00G 107.80(11) . . ?
C00B C008 C00G 104.95(10) . . ?
C006 C009 C00E 118.74(12) . . ?
C006 C009 C00I 122.76(12) . . ?
C00E C009 C00I 118.49(11) . . ?
C007 C00A C008 125.57(12) . . ?
C007 C00A H00A 117.2 . . ?
C008 C00A H00A 117.2 . . ?
P001 C00B H00B 105.6 . . ?
C008 C00B P001 114.71(9) . . ?
C008 C00B H00B 105.6 . . ?
C00D C00B P001 112.58(10) . . ?
C00D C00B C008 111.85(11) . . ?
C00D C00B H00B 105.6 . . ?
C00K C00C C00G 122.03(15) . . ?
C00K C00C C00L 117.86(16) . . ?
C00L C00C C00G 120.11(15) . . ?
C00B C00D H00C 109.3 . . ?
C00B C00D H00D 109.3 . . ?
H00C C00D H00D 108.0 . . ?
C00F C00D C00B 111.41(13) . . ?
C00F C00D H00C 109.3 . . ?
C00F C00D H00D 109.3 . . ?
O005 C00E C007 120.63(13) . . ?
O005 C00E C009 120.55(13) . . ?
C007 C00E C009 118.82(11) . . ?
C00D C00F H00F 118.2 . . ?
C00J C00F C00D 123.57(14) . . ?
C00J C00F H00F 118.2 . . ?
C008 C00G H00G 106.8 . . ?
C00C C00G C008 112.37(11) . . ?
C00C C00G H00G 106.8 . . ?
C00J C00G C008 110.92(12) . . ?
C00J C00G C00C 112.76(13) . . ?
C00J C00G H00G 106.8 . . ?
C007 C00H C00P 110.49(14) . . ?
C00V C00H C007 109.49(14) . . ?
C00V C00H C00P 109.09(16) . . ?
C00W C00H C007 111.06(13) . . ?
C00W C00H C00P 107.37(17) . . ?
C00W C00H C00V 109.28(18) . . ?
C00O C00I C009 109.96(13) . . ?
C00Q C00I C009 110.58(13) . . ?
C00Q C00I C00O 109.34(15) . . ?
C00R C00I C009 111.35(12) . . ?
C00R C00I C00O 107.26(16) . . ?
C00R C00I C00Q 108.26(16) . . ?
C00F C00J C00G 124.87(14) . . ?
C00F C00J H00J 117.6 . . ?
C00G C00J H00J 117.6 . . ?
C00C C00K H00K 119.5 . . ?
C00N C00K C00C 120.92(18) . . ?
C00N C00K H00K 119.5 . . ?
C00C C00L H00L 119.5 . . ?
C00S C00L C00C 120.91(18) . . ?
C00S C00L H00L 119.5 . . ?
O004 C00M H00E 109.5 . . ?
O004 C00M H00H 109.5 . . ?
O004 C00M H00I 109.5 . . ?
H00E C00M H00H 109.5 . . ?
H00E C00M H00I 109.5 . . ?
H00H C00M H00I 109.5 . . ?
C00K C00N H00N 119.8 . . ?
C00U C00N C00K 120.4(2) . . ?
C00U C00N H00N 119.8 . . ?
C00I C00O H00M 109.5 . . ?
C00I C00O H00O 109.5 . . ?
C00I C00O H00P 109.5 . . ?
H00M C00O H00O 109.5 . . ?
H00M C00O H00P 109.5 . . ?
H00O C00O H00P 109.5 . . ?
C00H C00P H00Q 109.5 . . ?
C00H C00P H00R 109.5 . . ?
C00H C00P H00S 109.5 . . ?
H00Q C00P H00R 109.5 . . ?
H00Q C00P H00S 109.5 . . ?
H00R C00P H00S 109.5 . . ?
C00I C00Q H00T 109.5 . . ?
C00I C00Q H00U 109.5 . . ?
C00I C00Q H00V 109.5 . . ?
H00T C00Q H00U 109.5 . . ?
H00T C00Q H00V 109.5 . . ?
H00U C00Q H00V 109.5 . . ?
C00I C00R H00W 109.5 . . ?
C00I C00R H00X 109.5 . . ?
C00I C00R H00Y 109.5 . . ?
H00W C00R H00X 109.5 . . ?
H00W C00R H00Y 109.5 . . ?
H00X C00R H00Y 109.5 . . ?
C00L C00S H00Z 119.7 . . ?
C00U C00S C00L 120.5(2) . . ?
C00U C00S H00Z 119.7 . . ?
O003 C00T H00 109.5 . . ?
O003 C00T H 109.5 . . ?
O003 C00T HA 109.5 . . ?
H00 C00T H 109.5 . . ?
H00 C00T HA 109.5 . . ?
H C00T HA 109.5 . . ?
C00N C00U H1 120.3 . . ?
C00S C00U C00N 119.34(19) . . ?
C00S C00U H1 120.3 . . ?
C00H C00V H2 109.5 . . ?
C00H C00V HB 109.5 . . ?
C00H C00V HC 109.5 . . ?
H2 C00V HB 109.5 . . ?
H2 C00V HC 109.5 . . ?
HB C00V HC 109.5 . . ?
C00H C00W H3 109.5 . . ?
C00H C00W HD 109.5 . . ?
C00H C00W HE 109.5 . . ?
H3 C00W HD 109.5 . . ?
H3 C00W HE 109.5 . . ?
HD C00W HE 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
P001 O002 1.4582(12) . ?
P001 O003 1.5683(12) . ?
P001 O004 1.5783(12) . ?
P001 C00B 1.8095(14) . ?
O003 C00T 1.428(2) . ?
O004 C00M 1.439(2) . ?
O005 C00E 1.2203(18) . ?
C006 H006 0.9300 . ?
C006 C008 1.4946(17) . ?
C006 C009 1.3342(19) . ?
C007 C00A 1.3352(19) . ?
C007 C00E 1.4887(19) . ?
C007 C00H 1.5335(19) . ?
C008 C00A 1.4889(18) . ?
C008 C00B 1.5702(18) . ?
C008 C00G 1.5891(18) . ?
C009 C00E 1.4893(19) . ?
C009 C00I 1.5377(18) . ?
C00A H00A 0.9300 . ?
C00B H00B 0.9800 . ?
C00B C00D 1.536(2) . ?
C00C C00G 1.513(2) . ?
C00C C00K 1.386(2) . ?
C00C C00L 1.388(2) . ?
C00D H00C 0.9700 . ?
C00D H00D 0.9700 . ?
C00D C00F 1.493(2) . ?
C00F H00F 0.9300 . ?
C00F C00J 1.318(2) . ?
C00G H00G 0.9800 . ?
C00G C00J 1.506(2) . ?
C00H C00P 1.534(3) . ?
C00H C00V 1.527(3) . ?
C00H C00W 1.525(2) . ?
C00I C00O 1.536(3) . ?
C00I C00Q 1.529(2) . ?
C00I C00R 1.526(2) . ?
C00J H00J 0.9300 . ?
C00K H00K 0.9300 . ?
C00K C00N 1.383(3) . ?
C00L H00L 0.9300 . ?
C00L C00S 1.382(3) . ?
C00M H00E 0.9600 . ?
C00M H00H 0.9600 . ?
C00M H00I 0.9600 . ?
C00N H00N 0.9300 . ?
C00N C00U 1.373(3) . ?
C00O H00M 0.9600 . ?
C00O H00O 0.9600 . ?
C00O H00P 0.9600 . ?
C00P H00Q 0.9600 . ?
C00P H00R 0.9600 . ?
C00P H00S 0.9600 . ?
C00Q H00T 0.9600 . ?
C00Q H00U 0.9600 . ?
C00Q H00V 0.9600 . ?
C00R H00W 0.9600 . ?
C00R H00X 0.9600 . ?
C00R H00Y 0.9600 . ?
C00S H00Z 0.9300 . ?
C00S C00U 1.371(3) . ?
C00T H00 0.9600 . ?
C00T H 0.9600 . ?
C00T HA 0.9600 . ?
C00U H1 0.9300 . ?
C00V H2 0.9600 . ?
C00V HB 0.9600 . ?
C00V HC 0.9600 . ?
C00W H3 0.9600 . ?
C00W HD 0.9600 . ?
C00W HE 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P001 C00B C00D C00F -176.84(10) . . . . ?
O002 P001 O003 C00T 4.77(18) . . . . ?
O002 P001 O004 C00M -55.30(16) . . . . ?
O002 P001 C00B C008 63.69(12) . . . . ?
O002 P001 C00B C00D -166.89(10) . . . . ?
O003 P001 O004 C00M 70.87(15) . . . . ?
O003 P001 C00B C008 -65.23(11) . . . . ?
O003 P001 C00B C00D 64.19(11) . . . . ?
O004 P001 O003 C00T -120.97(16) . . . . ?
O004 P001 C00B C008 -172.88(10) . . . . ?
O004 P001 C00B C00D -43.45(11) . . . . ?
C006 C008 C00A C007 8.4(2) . . . . ?
C006 C008 C00B P001 76.15(12) . . . . ?
C006 C008 C00B C00D -53.63(14) . . . . ?
C006 C008 C00G C00C -56.84(15) . . . . ?
C006 C008 C00G C00J 70.39(15) . . . . ?
C006 C009 C00E O005 -173.65(17) . . . . ?
C006 C009 C00E C007 6.4(2) . . . . ?
C006 C009 C00I C00O 117.56(17) . . . . ?
C006 C009 C00I C00Q -121.60(16) . . . . ?
C006 C009 C00I C00R -1.2(2) . . . . ?
C008 C006 C009 C00E 2.0(2) . . . . ?
C008 C006 C009 C00I -176.88(13) . . . . ?
C008 C00B C00D C00F -45.95(16) . . . . ?
C008 C00G C00J C00F 19.9(2) . . . . ?
C009 C006 C008 C00A -8.96(19) . . . . ?
C009 C006 C008 C00B -133.65(14) . . . . ?
C009 C006 C008 C00G 110.65(15) . . . . ?
C00A C007 C00E O005 173.12(16) . . . . ?
C00A C007 C00E C009 -7.0(2) . . . . ?
C00A C007 C00H C00P -118.72(17) . . . . ?
C00A C007 C00H C00V 121.10(17) . . . . ?
C00A C007 C00H C00W 0.3(2) . . . . ?
C00A C008 C00B P001 -49.63(13) . . . . ?
C00A C008 C00B C00D -179.42(11) . . . . ?
C00A C008 C00G C00C 65.53(15) . . . . ?
C00A C008 C00G C00J -167.23(12) . . . . ?
C00B P001 O003 C00T 134.45(15) . . . . ?
C00B P001 O004 C00M 179.89(14) . . . . ?
C00B C008 C00A C007 133.83(14) . . . . ?
C00B C008 C00G C00C -176.80(12) . . . . ?
C00B C008 C00G C00J -49.57(15) . . . . ?
C00B C00D C00F C00J 11.8(2) . . . . ?
C00C C00G C00J C00F 146.92(17) . . . . ?
C00C C00K C00N C00U -0.6(3) . . . . ?
C00C C00L C00S C00U 0.6(3) . . . . ?
C00D C00F C00J C00G 0.9(3) . . . . ?
C00E C007 C00A C008 -0.9(2) . . . . ?
C00E C007 C00H C00P 61.03(19) . . . . ?
C00E C007 C00H C00V -59.15(19) . . . . ?
C00E C007 C00H C00W -179.93(18) . . . . ?
C00E C009 C00I C00O -61.29(19) . . . . ?
C00E C009 C00I C00Q 59.56(18) . . . . ?
C00E C009 C00I C00R 179.97(15) . . . . ?
C00G C008 C00A C007 -112.07(15) . . . . ?
C00G C008 C00B P001 -165.53(9) . . . . ?
C00G C008 C00B C00D 64.69(14) . . . . ?
C00G C00C C00K C00N 179.69(17) . . . . ?
C00G C00C C00L C00S -179.71(18) . . . . ?
C00H C007 C00A C008 178.87(13) . . . . ?
C00H C007 C00E O005 -6.6(2) . . . . ?
C00H C007 C00E C009 173.28(13) . . . . ?
C00I C009 C00E O005 5.2(2) . . . . ?
C00I C009 C00E C007 -174.68(13) . . . . ?
C00K C00C C00G C008 90.04(17) . . . . ?
C00K C00C C00G C00J -36.2(2) . . . . ?
C00K C00C C00L C00S -0.3(3) . . . . ?
C00K C00N C00U C00S 0.8(4) . . . . ?
C00L C00C C00G C008 -90.58(17) . . . . ?
C00L C00C C00G C00J 143.17(15) . . . . ?
C00L C00C C00K C00N 0.3(3) . . . . ?
C00L C00S C00U C00N -0.9(4) . . . . ?
