#------------------------------------------------------------------------------
#$Date: 2021-09-06 14:18:31 +0200 (Mon 06 de Sep de 2021) $
#$Revision: 268906 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/81/7158190.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_7158190
loop_
_publ_author_name
'Zheng, Shi-Lu'
'Zou, Yun-Xiang'
'Wen, Zhong'
'Lin, Jia-Fu'
'Gu, Ling-Hui'
'Chen, Long'
_publ_section_title
;
 Y(OTf)₃-catalyzed phosphorylation of 2H-chromene hemiacetals
 with P(O)-H compounds to 2-phosphorylated 2H-chromenes.
;
_journal_issue                   31
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              6812
_journal_page_last               6816
_journal_paper_doi               10.1039/d1ob01221e
_journal_volume                  19
_journal_year                    2021
_chemical_formula_moiety         'C30 H25 O5 P'
_chemical_formula_sum            'C30 H25 O5 P'
_chemical_formula_weight         496.47
_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             2021-05-20
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-05-28 deposited with the CCDC.	2021-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.9636(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.32193(5)
_cell_length_b                   15.92387(9)
_cell_length_c                   17.03098(8)
_cell_measurement_reflns_used    18639
_cell_measurement_temperature    299.51(12)
_cell_measurement_theta_max      76.5060
_cell_measurement_theta_min      3.7850
_cell_volume                     2526.61(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_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      air
_diffrn_ambient_temperature      299.51(12)
_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 0.967
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -82.00  20.00   0.50    0.30    --  -46.37 101.00-164.00  204
  2  ω    -16.00  82.00   0.50    0.30    --   46.37-101.00  91.00  196
  3  ω   -175.00 -83.00   0.50    1.00    -- -102.00-101.00  91.00  184
  4  ω   -109.00 -29.00   0.50    1.00    -- -102.00 101.00-164.00  160
  5  ω     33.00 110.00   0.50    1.00    --  106.06-101.00  91.00  154
  6  ω     87.00 178.00   0.50    1.00    --  106.06 101.00-164.00  182
  7  ω    -24.00  29.00   0.50    0.30    --  -46.37  19.00-150.00  106
  8  ω    -24.00  29.00   0.50    0.30    --  -46.37  19.00   0.00  106
  9  ω   -118.00 -71.00   0.50    0.30    --  -46.37-125.00-120.00   94
 10  ω    -29.00  28.00   0.50    0.30    --   46.37 -19.00 150.00  114
 11  ω   -104.00 -29.00   0.50    1.00    -- -102.00  77.00  30.00  150
 12  ω   -175.00 -81.00   0.50    1.00    -- -102.00 -94.00  60.00  188
 13  ω    -69.00 -29.00   0.50    1.00    -- -102.00  61.00 -60.00   80
 14  ω    -69.00 -29.00   0.50    1.00    -- -102.00  61.00 -30.00   80
 15  ω    -69.00 -29.00   0.50    1.00    -- -102.00  61.00   0.00   80
 16  ω    -69.00 -29.00   0.50    1.00    -- -102.00  61.00  30.00   80
 17  ω   -104.00 -29.00   0.50    1.00    -- -102.00  77.00 -30.00  150
 18  ω     33.00  70.00   0.50    1.00    --  106.06 -61.00 -90.00   74
 19  ω     35.00  73.00   0.50    1.00    --  106.06 -61.00 120.00   76
 20  ω     33.00 107.00   0.50    1.00    --  106.06 -77.00  90.00  148
 21  ω     34.00  64.00   0.50    1.00    --  106.06 -61.00  90.00   60
 22  ω    122.00 178.00   0.50    1.00    --  106.06  61.00-180.00  112
 23  ω     33.00  73.00   0.50    1.00    --  106.06 -61.00-180.00   80
 24  ω     89.00 102.50   0.50    1.00    --  106.06  61.00-180.00   27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0688737000
_diffrn_orient_matrix_UB_12      -0.0741956000
_diffrn_orient_matrix_UB_13      0.0428671000
_diffrn_orient_matrix_UB_21      -0.1315488000
_diffrn_orient_matrix_UB_22      0.0548886000
_diffrn_orient_matrix_UB_23      0.0167423000
_diffrn_orient_matrix_UB_31      -0.0727026000
_diffrn_orient_matrix_UB_32      -0.0290200000
_diffrn_orient_matrix_UB_33      -0.0779531000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24076
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.496
_diffrn_reflns_theta_min         3.801
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.284
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83585
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.59a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.191
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         5125
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0398
_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)+(0.0582P)²+0.6245P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1095
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4802
_reflns_number_total             5125
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ob01221e2.cif
_cod_data_source_block           exp_1147
_cod_depositor_comments          'Adding full bibliography for 7158190.cif.'
_cod_original_cell_volume        2526.62(2)
_cod_database_code               7158190
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C1 H1 O1 P1'
_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   0.861
_shelx_estimated_absorpt_t_min   0.851
_diffrn_oxdiff_digest_frames
;
015573789e8c84cc7c7975dfba053127bd00038fe94
;
_diffrn_oxdiff_digest_hkl
;
01f1e34d3675d1138ee5c92ad46ec0d7cbceb3
;
_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
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C4(H4), C7(H7), C20(H20), C3(H3), C24(H24), C12(H12), C14(H14),
 C10(H10), C21(H21), C23(H23), C11(H11), C22(H22), C13(H13), C30(H30), C26(H26),
  C28(H28), C27(H27), C29(H29)
2.b Idealised Me refined as rotating group:
 C18(H18a,H18b,H18c), C1(H1a,H1b,H1c)
;
_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 3.693
_oxdiff_exptl_absorpt_empirical_full_min 0.341
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
P1 P 0.82254(3) 0.56007(2) 0.68014(2) 0.03718(11) Uani 1 1 d . . . . .
O2 O 0.56491(9) 0.60491(5) 0.62508(5) 0.0361(2) Uani 1 1 d . . . . .
O5 O 0.97668(11) 0.57357(7) 0.66775(7) 0.0553(3) Uani 1 1 d . . . . .
O4 O 0.87072(12) 0.62514(8) 0.50526(6) 0.0578(3) Uani 1 1 d . . . . .
O3 O 0.65531(14) 0.56911(9) 0.47915(7) 0.0619(3) Uani 1 1 d . . . . .
O1 O 0.14187(12) 0.83911(8) 0.55782(9) 0.0676(4) Uani 1 1 d . . . . .
C6 C 0.49991(13) 0.75109(8) 0.61050(7) 0.0333(3) Uani 1 1 d . . . . .
C5 C 0.46349(13) 0.66648(8) 0.60734(7) 0.0323(2) Uani 1 1 d . . . . .
C15 C 0.74984(13) 0.71418(8) 0.62760(7) 0.0342(3) Uani 1 1 d . . . . .
H15 H 0.8457 0.7284 0.6368 0.041 Uiso 1 1 calc R . . . .
C8 C 0.64952(13) 0.77350(8) 0.63109(7) 0.0324(2) Uani 1 1 d . . . . .
C9 C 0.68582(13) 0.85892(8) 0.66063(7) 0.0351(3) Uani 1 1 d . . . . .
C17 C 0.73999(14) 0.60217(8) 0.52332(8) 0.0373(3) Uani 1 1 d . . . . .
C16 C 0.71023(13) 0.62434(8) 0.60897(7) 0.0335(3) Uani 1 1 d . . . . .
C4 C 0.32353(14) 0.64083(9) 0.59153(8) 0.0395(3) Uani 1 1 d . . . . .
H4 H 0.3005 0.5840 0.5912 0.047 Uiso 1 1 calc R . . . .
C19 C 0.76811(15) 0.45162(9) 0.67388(8) 0.0399(3) Uani 1 1 d . . . . .
C7 C 0.39303(14) 0.81070(9) 0.59311(8) 0.0412(3) Uani 1 1 d . . . . .
H7 H 0.4156 0.8676 0.5935 0.049 Uiso 1 1 calc R . . . .
C20 C 0.66602(17) 0.41885(9) 0.62100(9) 0.0462(3) Uani 1 1 d . . . . .
H20 H 0.6150 0.4544 0.5869 0.055 Uiso 1 1 calc R . . . .
C3 C 0.21837(14) 0.70040(10) 0.57631(9) 0.0451(3) Uani 1 1 d . . . . .
H3 H 0.1238 0.6837 0.5667 0.054 Uiso 1 1 calc R . . . .
C25 C 0.76922(18) 0.59795(9) 0.77488(8) 0.0472(3) Uani 1 1 d . . . . .
C2 C 0.25354(14) 0.78489(10) 0.57534(9) 0.0446(3) Uani 1 1 d . . . . .
C24 C 0.8430(2) 0.39720(10) 0.72483(9) 0.0537(4) Uani 1 1 d . . . . .
H24 H 0.9121 0.4185 0.7602 0.064 Uiso 1 1 calc R . . . .
C12 C 0.76090(19) 1.01348(10) 0.72663(11) 0.0568(4) Uani 1 1 d . . . . .
H12 H 0.7851 1.0655 0.7481 0.068 Uiso 1 1 calc R . . . .
C14 C 0.78665(19) 0.90889(11) 0.62612(10) 0.0546(4) Uani 1 1 d . . . . .
H14 H 0.8306 0.8908 0.5809 0.066 Uiso 1 1 calc R . . . .
C10 C 0.62410(19) 0.88666(10) 0.72859(10) 0.0547(4) Uani 1 1 d . . . . .
H10 H 0.5554 0.8537 0.7522 0.066 Uiso 1 1 calc R . . . .
C21 C 0.6404(2) 0.33294(10) 0.61923(11) 0.0592(4) Uani 1 1 d . . . . .
H21 H 0.5729 0.3109 0.5834 0.071 Uiso 1 1 calc R . . . .
C23 C 0.8153(2) 0.31207(11) 0.72305(11) 0.0650(5) Uani 1 1 d . . . . .
H23 H 0.8649 0.2762 0.7575 0.078 Uiso 1 1 calc R . . . .
C11 C 0.6632(2) 0.96296(12) 0.76208(11) 0.0613(4) Uani 1 1 d . . . . .
H11 H 0.6231 0.9799 0.8087 0.074 Uiso 1 1 calc R . . . .
C22 C 0.7142(2) 0.28021(11) 0.67017(12) 0.0667(5) Uani 1 1 d . . . . .
H22 H 0.6957 0.2228 0.6690 0.080 Uiso 1 1 calc R . . . .
C13 C 0.8226(2) 0.98654(12) 0.65909(12) 0.0677(5) Uani 1 1 d . . . . .
H13 H 0.8892 1.0205 0.6350 0.081 Uiso 1 1 calc R . . . .
C30 C 0.8696(3) 0.64335(12) 0.81959(12) 0.0716(6) Uani 1 1 d . . . . .
H30 H 0.9605 0.6538 0.8009 0.086 Uiso 1 1 calc R . . . .
C26 C 0.6349(2) 0.58278(15) 0.80399(10) 0.0681(5) Uani 1 1 d . . . . .
H26 H 0.5684 0.5511 0.7748 0.082 Uiso 1 1 calc R . . . .
C18 C 0.9175(2) 0.60210(16) 0.42800(11) 0.0750(6) Uani 1 1 d . . . . .
H18A H 0.8535 0.6261 0.3887 0.112 Uiso 1 1 calc GR . . . .
H18B H 0.9169 0.5421 0.4229 0.112 Uiso 1 1 calc GR . . . .
H18C H 1.0129 0.6228 0.4211 0.112 Uiso 1 1 calc GR . . . .
C1 C 0.1748(2) 0.92481(13) 0.55008(16) 0.0776(6) Uani 1 1 d . . . . .
H1A H 0.2438 0.9318 0.5100 0.116 Uiso 1 1 calc GR . . . .
H1B H 0.2140 0.9457 0.5991 0.116 Uiso 1 1 calc GR . . . .
H1C H 0.0891 0.9554 0.5358 0.116 Uiso 1 1 calc GR . . . .
C28 C 0.6965(5) 0.6601(2) 0.92010(14) 0.1108(12) Uani 1 1 d . . . . .
H28 H 0.6710 0.6822 0.9682 0.133 Uiso 1 1 calc R . . . .
C27 C 0.5991(3) 0.6146(2) 0.87627(13) 0.0985(9) Uani 1 1 d . . . . .
H27 H 0.5081 0.6048 0.8951 0.118 Uiso 1 1 calc R . . . .
C29 C 0.8312(4) 0.67324(15) 0.89369(15) 0.1033(10) Uani 1 1 d . . . . .
H29 H 0.8982 0.7023 0.9250 0.124 Uiso 1 1 calc R . . . .
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
O5 P1 C16 110.65(6) . . ?
O5 P1 C19 113.88(7) . . ?
O5 P1 C25 112.21(8) . . ?
C19 P1 C16 109.54(6) . . ?
C19 P1 C25 106.67(7) . . ?
C25 P1 C16 103.30(6) . . ?
C5 O2 C16 116.72(9) . . ?
C17 O4 C18 116.81(13) . . ?
C2 O1 C1 117.58(14) . . ?
C5 C6 C8 118.22(11) . . ?
C5 C6 C7 118.53(11) . . ?
C7 C6 C8 123.24(12) . . ?
O2 C5 C6 120.83(11) . . ?
C4 C5 O2 117.65(11) . . ?
C4 C5 C6 121.38(12) . . ?
C8 C15 H15 119.5 . . ?
C8 C15 C16 120.98(11) . . ?
C16 C15 H15 119.5 . . ?
C6 C8 C9 120.42(11) . . ?
C15 C8 C6 118.61(11) . . ?
C15 C8 C9 120.83(11) . . ?
C14 C9 C8 122.35(12) . . ?
C14 C9 C10 118.81(13) . . ?
C10 C9 C8 118.66(12) . . ?
O4 C17 C16 110.88(11) . . ?
O3 C17 O4 124.86(13) . . ?
O3 C17 C16 124.26(13) . . ?
O2 C16 P1 105.67(8) . . ?
O2 C16 C15 113.13(10) . . ?
O2 C16 C17 109.68(10) . . ?
C15 C16 P1 104.72(8) . . ?
C15 C16 C17 111.52(10) . . ?
C17 C16 P1 111.90(8) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 C5 119.44(13) . . ?
C3 C4 H4 120.3 . . ?
C20 C19 P1 125.69(11) . . ?
C20 C19 C24 119.12(14) . . ?
C24 C19 P1 115.10(12) . . ?
C6 C7 H7 120.0 . . ?
C2 C7 C6 120.01(13) . . ?
C2 C7 H7 120.0 . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.83(15) . . ?
C21 C20 H20 120.1 . . ?
C4 C3 H3 119.9 . . ?
C4 C3 C2 120.15(12) . . ?
C2 C3 H3 119.9 . . ?
C30 C25 P1 117.53(15) . . ?
C26 C25 P1 122.77(13) . . ?
C26 C25 C30 119.69(17) . . ?
O1 C2 C7 123.88(14) . . ?
O1 C2 C3 115.73(13) . . ?
C3 C2 C7 120.37(13) . . ?
C19 C24 H24 119.8 . . ?
C23 C24 C19 120.45(17) . . ?
C23 C24 H24 119.8 . . ?
C11 C12 H12 120.3 . . ?
C11 C12 C13 119.30(15) . . ?
C13 C12 H12 120.3 . . ?
C9 C14 H14 120.1 . . ?
C9 C14 C13 119.89(15) . . ?
C13 C14 H14 120.1 . . ?
C9 C10 H10 119.6 . . ?
C9 C10 C11 120.90(15) . . ?
C11 C10 H10 119.6 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.41(17) . . ?
C22 C21 H21 119.8 . . ?
C24 C23 H23 120.0 . . ?
C22 C23 C24 119.94(16) . . ?
C22 C23 H23 120.0 . . ?
C12 C11 C10 120.19(16) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C21 C22 C23 120.25(16) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C12 C13 C14 120.88(17) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C25 C30 H30 120.6 . . ?
C25 C30 C29 118.7(3) . . ?
C29 C30 H30 120.6 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.3(2) . . ?
C27 C26 H26 119.9 . . ?
O4 C18 H18A 109.5 . . ?
O4 C18 H18B 109.5 . . ?
O4 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C29 120.3(2) . . ?
C29 C28 H28 119.9 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.4(3) . . ?
C28 C27 H27 119.8 . . ?
C30 C29 H29 119.7 . . ?
C28 C29 C30 120.6(2) . . ?
C28 C29 H29 119.7 . . ?
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
P1 O5 1.4751(11) . ?
P1 C16 1.8776(13) . ?
P1 C19 1.8021(14) . ?
P1 C25 1.8081(15) . ?
O2 C5 1.3880(15) . ?
O2 C16 1.4254(14) . ?
O4 C17 1.3188(17) . ?
O4 C18 1.4474(19) . ?
O3 C17 1.1940(17) . ?
O1 C2 1.3772(17) . ?
O1 C1 1.406(2) . ?
C6 C5 1.3901(18) . ?
C6 C8 1.4703(16) . ?
C6 C7 1.4003(18) . ?
C5 C4 1.3847(17) . ?
C15 H15 0.9300 . ?
C15 C8 1.3319(17) . ?
C15 C16 1.5086(17) . ?
C8 C9 1.4852(17) . ?
C9 C14 1.378(2) . ?
C9 C10 1.383(2) . ?
C17 C16 1.5353(17) . ?
C4 H4 0.9300 . ?
C4 C3 1.382(2) . ?
C19 C20 1.389(2) . ?
C19 C24 1.397(2) . ?
C7 H7 0.9300 . ?
C7 C2 1.3872(19) . ?
C20 H20 0.9300 . ?
C20 C21 1.389(2) . ?
C3 H3 0.9300 . ?
C3 C2 1.385(2) . ?
C25 C30 1.389(2) . ?
C25 C26 1.384(3) . ?
C24 H24 0.9300 . ?
C24 C23 1.380(2) . ?
C12 H12 0.9300 . ?
C12 C11 1.371(3) . ?
C12 C13 1.372(3) . ?
C14 H14 0.9300 . ?
C14 C13 1.394(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.386(2) . ?
C21 H21 0.9300 . ?
C21 C22 1.375(3) . ?
C23 H23 0.9300 . ?
C23 C22 1.378(3) . ?
C11 H11 0.9300 . ?
C22 H22 0.9300 . ?
C13 H13 0.9300 . ?
C30 H30 0.9300 . ?
C30 C29 1.407(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.382(3) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C28 H28 0.9300 . ?
C28 C27 1.364(5) . ?
C28 C29 1.364(5) . ?
C27 H27 0.9300 . ?
C29 H29 0.9300 . ?
