#------------------------------------------------------------------------------
#$Date: 2020-10-04 06:11:18 +0300 (Sun, 04 Oct 2020) $
#$Revision: 257063 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/80/4518030.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_4518030
loop_
_publ_author_name
'Katagiri, Kosuke'
'Ohara, Masahiro'
'Ikehara, Masahiro'
'Higashimura, Ikkei'
'Isono, Koshiro'
_publ_section_title
;
 Oxaphosphacyclophanes Constructed from a Bis(triphenylphosphine oxide)
 Moiety Linked by Dioxyalkyl Chains: Synthesis and Crystal Structures.
;
_journal_issue                   37
_journal_name_full               'ACS omega'
_journal_page_first              23621
_journal_page_last               23630
_journal_paper_doi               10.1021/acsomega.0c02177
_journal_volume                  5
_journal_year                    2020
_chemical_formula_moiety         '2(C22 H21 O3 P)'
_chemical_formula_sum            'C44 H42 O6 P2'
_chemical_formula_weight         728.71
_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             2019-11-26
_audit_creation_method
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 95.31(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.019(5)
_cell_length_b                   9.0240(18)
_cell_length_c                   17.562(4)
_cell_measurement_reflns_used    17001
_cell_measurement_temperature    100
_cell_measurement_theta_max      32.045
_cell_measurement_theta_min      1.000
_cell_volume                     3632.4(14)
_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_temperature      100
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  MX225HE
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.800
_diffrn_reflns_av_R_equivalents  0.0683
_diffrn_reflns_av_unetI/netI     0.0627
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17001
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        28.685
_diffrn_reflns_theta_max         32.045
_diffrn_reflns_theta_min         1.000
_diffrn_source                   'Spring-8 BL38B1'
_exptl_absorpt_coefficient_mu    0.233
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_description       prism
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.575
_refine_diff_density_min         -0.885
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       0.024(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         8776
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0656
_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)+(0.1177P)²+1.3173P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1907
_refine_ls_wR_factor_ref         0.2064
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7146
_reflns_number_total             8776
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ao0c02177_si_002.cif
_cod_data_source_block           p21c
_cod_depositor_comments
'Adding full bibliography for 4518025--4518030.cif.'
_cod_original_cell_volume        3632.4(13)
_cod_database_code               4518030
_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   0.977
_shelx_estimated_absorpt_t_min   0.977
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Others
 Fixed Sof: H13A(0.75) H13B(0.75) H13C(0.25) H13D(0.25) H18(0.75) H18A(0.25)
 O3(0.75) C14(0.75) H14A(0.75) H14B(0.75) C15(0.75) H15A(0.75) H15B(0.75)
 C16(0.75) H16A(0.75) H16B(0.75) C17(0.75) C21(0.75) H21(0.75) C22(0.75)
 H22(0.75) O0AA(0.25) C0AA(0.25) H0AA(0.25) H0AB(0.25) C1AA(0.25) H1AA(0.25)
 H1AB(0.25) C2AA(0.25) H2AA(0.25) H2AB(0.25) C6AA(0.25) C7AA(0.25) H7AA(0.25)
 C8AA(0.25) H8AA(0.25) H35A(0.75) H35B(0.75) H35C(0.25) H35D(0.25) H40(0.75)
 H40A(0.25) O6(0.75) C36(0.75) H36A(0.75) H36B(0.75) C37(0.75) H37A(0.75)
 H37B(0.75) C38(0.75) H38A(0.75) H38B(0.75) C39(0.75) C43(0.75) H43(0.75)
 C44(0.75) H44(0.75) O1AA(0.25) C0BA(0.25) H0BA(0.25) C1BA(0.25) H1BA(0.25)
 C3AA(0.25) H3AA(0.25) H3AB(0.25) C4AA(0.25) H4AA(0.25) H4AB(0.25) C5AA(0.25)
 H5AA(0.25) H5AB(0.25) C9AA(0.25)
3.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C13(H13C,H13D), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,
 H16B), C0AA(H0AA,H0AB), C1AA(H1AA,H1AB), C2AA(H2AA,H2AB), C35(H35A,H35B),
 C35(H35C,H35D), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B), C3AA(H3AA,
 H3AB), C4AA(H4AA,H4AB), C5AA(H5AA,H5AB)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12),
 C18(H18), C18(H18A), C19(H19), C21(H21), C22(H22), C7AA(H7AA), C8AA(H8AA),
 C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C30(H30), C31(H31), C33(H33),
  C34(H34), C40(H40), C40(H40A), C41(H41), C43(H43), C44(H44), C0BA(H0BA),
 C1BA(H1BA)
;
_olex2_exptl_crystal_mounting_method loop
_olex2_submission_special_instructions 'No special instructions were received'
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 0.39626(2) 0.36590(5) 0.23567(2) 0.02768(17) Uani 1 1 d . . . . .
O1 O 0.36364(6) 0.50697(14) 0.24398(7) 0.0342(3) Uani 1 1 d . . . . .
O2 O 0.61264(6) 0.36628(14) 0.44889(7) 0.0348(3) Uani 1 1 d . . . . .
C1 C 0.41598(7) 0.33746(19) 0.13941(9) 0.0275(3) Uani 1 1 d . . . . .
C2 C 0.47236(8) 0.35864(18) 0.11812(10) 0.0293(4) Uani 1 1 d . . . . .
H2 H 0.5034 0.3809 0.1559 0.035 Uiso 1 1 calc R . . . .
C3 C 0.48320(8) 0.3472(2) 0.04171(10) 0.0319(4) Uani 1 1 d . . . . .
H3 H 0.5218 0.3591 0.0276 0.038 Uiso 1 1 calc R . . . .
C4 C 0.43790(8) 0.3185(2) -0.01379(10) 0.0346(4) Uani 1 1 d . . . . .
H4 H 0.4454 0.3124 -0.0660 0.041 Uiso 1 1 calc R . . . .
C5 C 0.38189(8) 0.2985(2) 0.00655(10) 0.0397(4) Uani 1 1 d . . . . .
H5 H 0.3509 0.2790 -0.0317 0.048 Uiso 1 1 calc R . . . .
C6 C 0.37070(8) 0.3070(2) 0.08294(10) 0.0359(4) Uani 1 1 d . . . . .
H6 H 0.3322 0.2921 0.0968 0.043 Uiso 1 1 calc R . . . .
C7 C 0.46292(7) 0.36066(17) 0.29762(9) 0.0283(3) Uani 1 1 d . . . . .
C8 C 0.47323(8) 0.47147(18) 0.35310(9) 0.0288(3) Uani 1 1 d . . . . .
H8 H 0.4455 0.5486 0.3564 0.035 Uiso 1 1 calc R . . . .
C9 C 0.52341(7) 0.46968(19) 0.40316(9) 0.0294(3) Uani 1 1 d . . . . .
H9 H 0.5299 0.5451 0.4407 0.035 Uiso 1 1 calc R . . . .
C10 C 0.56418(8) 0.35733(18) 0.39833(9) 0.0292(4) Uani 1 1 d . . . . .
C11 C 0.55484(8) 0.24547(19) 0.34395(10) 0.0309(4) Uani 1 1 d . . . . .
H11 H 0.5825 0.1681 0.3411 0.037 Uiso 1 1 calc R . . . .
C12 C 0.50456(7) 0.24873(19) 0.29413(9) 0.0307(4) Uani 1 1 d . . . . .
H12 H 0.4982 0.1731 0.2567 0.037 Uiso 1 1 calc R . . . .
C13 C 0.65165(9) 0.2429(2) 0.45151(10) 0.0425(5) Uani 1 1 d . . . . .
H13A H 0.6703 0.2360 0.4030 0.051 Uiso 0.75 1 calc R . P A 1
H13B H 0.6300 0.1499 0.4585 0.051 Uiso 0.75 1 calc R . P A 1
H13C H 0.6570 0.2065 0.3995 0.051 Uiso 0.25 1 calc R . P B 2
H13D H 0.6373 0.1607 0.4820 0.051 Uiso 0.25 1 calc R . P B 2
C18 C 0.65527(8) 0.0610(2) 0.72700(11) 0.0356(4) Uani 1 1 d . . . . .
H18 H 0.6398 0.1580 0.7308 0.043 Uiso 0.75 1 calc R . P C 1
H18A H 0.6487 0.1570 0.7467 0.043 Uiso 0.25 1 calc R . P D 2
C19 C 0.62550(8) -0.0610(2) 0.75186(10) 0.0319(4) Uani 1 1 d . . . . .
H19 H 0.5910 -0.0459 0.7767 0.038 Uiso 1 1 calc R . . . .
C20 C 0.64509(7) -0.2054(2) 0.74113(9) 0.0307(4) Uani 1 1 d . . . . .
O3 O 0.74239(8) 0.1473(2) 0.66829(11) 0.0274(4) Uani 0.75 1 d . . P E 1
C14 C 0.69599(11) 0.2646(3) 0.51541(14) 0.0311(5) Uani 0.75 1 d . . P E 1
H14A H 0.7227 0.3446 0.5020 0.037 Uiso 0.75 1 calc R . P E 1
H14B H 0.7193 0.1726 0.5227 0.037 Uiso 0.75 1 calc R . P E 1
C15 C 0.67207(11) 0.3037(3) 0.59006(15) 0.0281(5) Uani 0.75 1 d . . P E 1
H15A H 0.6395 0.2357 0.5984 0.034 Uiso 0.75 1 calc R . P E 1
H15B H 0.6561 0.4056 0.5865 0.034 Uiso 0.75 1 calc R . P E 1
C16 C 0.71792(11) 0.2945(3) 0.65900(14) 0.0268(5) Uani 0.75 1 d . . P E 1
H16A H 0.7496 0.3661 0.6522 0.032 Uiso 0.75 1 calc R . P E 1
H16B H 0.6997 0.3223 0.7059 0.032 Uiso 0.75 1 calc R . P E 1
C17 C 0.70969(14) 0.0378(5) 0.69551(18) 0.0262(7) Uani 0.75 1 d . . P E 1
C21 C 0.69999(17) -0.2263(5) 0.7123(2) 0.0289(8) Uani 0.75 1 d . . P E 1
H21 H 0.7158 -0.3232 0.7095 0.035 Uiso 0.75 1 calc R . P E 1
C22 C 0.73064(13) -0.1059(4) 0.68812(17) 0.0284(6) Uani 0.75 1 d . . P E 1
H22 H 0.7664 -0.1214 0.6662 0.034 Uiso 0.75 1 calc R . P E 1
O0AA O 0.7209(3) 0.1519(6) 0.6378(4) 0.0380(14) Uani 0.25 1 d . . P E 2
C0AA C 0.7184(4) 0.3188(11) 0.4968(5) 0.045(2) Uani 0.25 1 d . . P E 2
H0AA H 0.7474 0.2377 0.5026 0.054 Uiso 0.25 1 calc R . P E 2
H0AB H 0.7331 0.3925 0.4615 0.054 Uiso 0.25 1 calc R . P E 2
C1AA C 0.7167(3) 0.3918(8) 0.5733(4) 0.0363(15) Uani 0.25 1 d . . P E 2
H1AA H 0.7570 0.4155 0.5945 0.044 Uiso 0.25 1 calc R . P E 2
H1AB H 0.6947 0.4858 0.5670 0.044 Uiso 0.25 1 calc R . P E 2
C2AA C 0.6886(5) 0.2932(8) 0.6279(7) 0.036(2) Uani 0.25 1 d . . P E 2
H2AA H 0.6882 0.3434 0.6779 0.043 Uiso 0.25 1 calc R . P E 2
H2AB H 0.6477 0.2732 0.6080 0.043 Uiso 0.25 1 calc R . P E 2
C6AA C 0.6938(4) 0.0406(10) 0.6742(5) 0.0185(15) Uani 0.25 1 d . . P E 2
C7AA C 0.7144(4) -0.1010(10) 0.6611(5) 0.0269(16) Uani 0.25 1 d . . P E 2
H7AA H 0.7469 -0.1142 0.6322 0.032 Uiso 0.25 1 calc R . P E 2
C8AA C 0.6872(4) -0.2233(11) 0.6904(5) 0.0156(16) Uani 0.25 1 d . . P E 2
H8AA H 0.6977 -0.3202 0.6754 0.019 Uiso 0.25 1 calc R . P E 2
P2 P 1.09862(2) 0.86480(5) 1.25650(2) 0.02736(17) Uani 1 1 d . . . . .
O4 O 1.13092(6) 1.00573(14) 1.24711(7) 0.0342(3) Uani 1 1 d . . . . .
O5 O 0.88023(6) 0.87396(15) 1.04682(7) 0.0359(3) Uani 1 1 d . . . . .
C23 C 1.08032(7) 0.83723(18) 1.35373(9) 0.0270(3) Uani 1 1 d . . . . .
C24 C 1.02431(8) 0.85705(18) 1.37600(10) 0.0300(4) Uani 1 1 d . . . . .
H24 H 0.9927 0.8765 1.3387 0.036 Uiso 1 1 calc R . . . .
C25 C 1.01473(9) 0.8484(2) 1.45315(10) 0.0340(4) Uani 1 1 d . . . . .
H25 H 0.9764 0.8600 1.4682 0.041 Uiso 1 1 calc R . . . .
C26 C 1.06094(9) 0.8229(2) 1.50771(10) 0.0369(4) Uani 1 1 d . . . . .
H26 H 1.0544 0.8184 1.5603 0.044 Uiso 1 1 calc R . . . .
C27 C 1.11654(9) 0.8040(2) 1.48583(10) 0.0403(4) Uani 1 1 d . . . . .
H27 H 1.1481 0.7866 1.5235 0.048 Uiso 1 1 calc R . . . .
C28 C 1.12664(8) 0.8102(2) 1.40907(10) 0.0350(4) Uani 1 1 d . . . . .
H28 H 1.1649 0.7961 1.3943 0.042 Uiso 1 1 calc R . . . .
C29 C 1.03144(7) 0.85952(18) 1.19529(9) 0.0283(3) Uani 1 1 d . . . . .
C30 C 1.02116(8) 0.97171(18) 1.14073(9) 0.0288(3) Uani 1 1 d . . . . .
H30 H 1.0490 1.0486 1.1376 0.035 Uiso 1 1 calc R . . . .
C31 C 0.97081(7) 0.97167(19) 1.09129(9) 0.0297(4) Uani 1 1 d . . . . .
H31 H 0.9643 1.0481 1.0543 0.036 Uiso 1 1 calc R . . . .
C32 C 0.92957(8) 0.85973(18) 1.09566(9) 0.0293(4) Uani 1 1 d . . . . .
C33 C 0.93943(8) 0.7454(2) 1.14845(10) 0.0317(4) Uani 1 1 d . . . . .
H33 H 0.9119 0.6674 1.1506 0.038 Uiso 1 1 calc R . . . .
C34 C 0.99012(8) 0.74683(19) 1.19792(10) 0.0312(4) Uani 1 1 d . . . . .
H34 H 0.9968 0.6695 1.2343 0.037 Uiso 1 1 calc R . . . .
C35 C 0.83733(9) 0.7596(3) 1.04695(11) 0.0434(5) Uani 1 1 d . . . . .
H35A H 0.8323 0.7288 1.1000 0.052 Uiso 0.75 1 calc R . P F 1
H35B H 0.8496 0.6722 1.0184 0.052 Uiso 0.75 1 calc R . P F 1
H35C H 0.8567 0.6615 1.0494 0.052 Uiso 0.25 1 calc R . P G 2
H35D H 0.8153 0.7701 1.0925 0.052 Uiso 0.25 1 calc R . P G 2
C40 C 0.85251(8) 0.5625(2) 0.78392(11) 0.0357(4) Uani 1 1 d . . . . .
H40 H 0.8636 0.6598 0.7704 0.043 Uiso 0.75 1 calc R . P H 1
H40A H 0.8705 0.6574 0.7870 0.043 Uiso 0.25 1 calc R . P I 2
C41 C 0.87939(7) 0.4401(2) 0.75472(9) 0.0309(4) Uani 1 1 d . . . . .
H41 H 0.9110 0.4547 0.7243 0.037 Uiso 1 1 calc R . . . .
C42 C 0.86117(7) 0.2962(2) 0.76885(9) 0.0295(4) Uani 1 1 d . . . . .
O6 O 0.78298(8) 0.6530(2) 0.86934(10) 0.0274(4) Uani 0.75 1 d . . P J 1
C36 C 0.77796(11) 0.8245(3) 1.00733(13) 0.0320(5) Uani 0.75 1 d . . P J 1
H36A H 0.7486 0.7441 1.0026 0.038 Uiso 0.75 1 calc R . P J 1
H36B H 0.7636 0.9017 1.0409 0.038 Uiso 0.75 1 calc R . P J 1
C37 C 0.78284(10) 0.8916(3) 0.92806(12) 0.0292(4) Uani 0.75 1 d . . P J 1
H37A H 0.7431 0.9155 0.9048 0.035 Uiso 0.75 1 calc R . P J 1
H37B H 0.8048 0.9857 0.9343 0.035 Uiso 0.75 1 calc R . P J 1
C38 C 0.81229(12) 0.7934(3) 0.87356(17) 0.0292(6) Uani 0.75 1 d . . P J 1
H38A H 0.8102 0.8396 0.8223 0.035 Uiso 0.75 1 calc R . P J 1
H38B H 0.8539 0.7796 0.8921 0.035 Uiso 0.75 1 calc R . P J 1
C39 C 0.80933(13) 0.5420(4) 0.83301(17) 0.0253(6) Uani 0.75 1 d . . P J 1
C43 C 0.8155(2) 0.2787(6) 0.8151(2) 0.0271(9) Uani 0.75 1 d . . P J 1
H43 H 0.8028 0.1816 0.8264 0.032 Uiso 0.75 1 calc R . P J 1
C44 C 0.78819(17) 0.3995(5) 0.84470(19) 0.0300(8) Uani 0.75 1 d . . P J 1
H44 H 0.7553 0.3856 0.8728 0.036 Uiso 0.75 1 calc R . P J 1
O1AA O 0.7603(3) 0.6469(6) 0.8365(4) 0.0309(11) Uani 0.25 1 d . . P J 2
C0BA C 0.7746(5) 0.3936(12) 0.8205(6) 0.031(2) Uani 0.25 1 d . . P J 2
H0BA H 0.7404 0.3777 0.8458 0.038 Uiso 0.25 1 calc R . P J 2
C1BA C 0.8043(5) 0.2718(16) 0.7947(6) 0.021(2) Uani 0.25 1 d . . P J 2
H1BA H 0.7875 0.1756 0.7941 0.025 Uiso 0.25 1 calc R . P J 2
C3AA C 0.7839(4) 0.7941(8) 0.8434(5) 0.0318(14) Uani 0.25 1 d . . P J 2
H3AA H 0.8021 0.8199 0.7962 0.038 Uiso 0.25 1 calc R . P J 2
H3AB H 0.7521 0.8657 0.8494 0.038 Uiso 0.25 1 calc R . P J 2
C4AA C 0.8267(4) 0.8041(8) 0.9080(6) 0.0300(15) Uani 0.25 1 d . . P J 2
H4AA H 0.8431 0.9056 0.9103 0.036 Uiso 0.25 1 calc R . P J 2
H4AB H 0.8590 0.7346 0.9005 0.036 Uiso 0.25 1 calc R . P J 2
C5AA C 0.8021(3) 0.7683(11) 0.9859(4) 0.0372(16) Uani 0.25 1 d . . P J 2
H5AA H 0.7727 0.8451 0.9947 0.045 Uiso 0.25 1 calc R . P J 2
H5AB H 0.7811 0.6727 0.9799 0.045 Uiso 0.25 1 calc R . P J 2
C9AA C 0.7933(4) 0.5357(11) 0.8103(5) 0.0226(16) Uani 0.25 1 d . . P J 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0048 0.0021 '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 0.0151 0.0080 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1264 0.1225 '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
O1 P1 C1 112.62(8) . . ?
O1 P1 C7 111.86(7) . . ?
O1 P1 C20 112.51(8) . 3_656 ?
C7 P1 C1 106.73(8) . . ?
C7 P1 C20 106.35(8) . 3_656 ?
C20 P1 C1 106.33(8) 3_656 . ?
C10 O2 C13 116.70(14) . . ?
C2 C1 P1 123.42(13) . . ?
C2 C1 C6 119.16(15) . . ?
C6 C1 P1 117.11(12) . . ?
C3 C2 C1 120.16(16) . . ?
C4 C3 C2 120.14(16) . . ?
C5 C4 C3 120.18(16) . . ?
C4 C5 C6 120.19(17) . . ?
C5 C6 C1 120.16(16) . . ?
C8 C7 P1 118.83(13) . . ?
C12 C7 P1 122.88(13) . . ?
C12 C7 C8 118.27(16) . . ?
C9 C8 C7 120.70(16) . . ?
C8 C9 C10 119.86(15) . . ?
O2 C10 C9 115.71(15) . . ?
O2 C10 C11 123.71(16) . . ?
C9 C10 C11 120.57(16) . . ?
C12 C11 C10 118.99(16) . . ?
C11 C12 C7 121.60(16) . . ?
O2 C13 C14 108.28(18) . . ?
O2 C13 C0AA 103.1(3) . . ?
C19 C18 C17 118.8(2) . . ?
C6AA C18 C19 118.8(4) . . ?
C18 C19 C20 121.47(15) . . ?
C19 C20 P1 122.39(12) . 3_656 ?
C19 C20 C21 118.8(2) . . ?
C21 C20 P1 118.8(2) . 3_656 ?
C8AA C20 P1 117.9(4) . 3_656 ?
C8AA C20 C19 116.7(4) . . ?
C17 O3 C16 119.1(2) . . ?
C13 C14 C15 114.4(2) . . ?
C14 C15 C16 113.2(2) . . ?
O3 C16 C15 111.8(2) . . ?
O3 C17 C18 124.4(3) . . ?
O3 C17 C22 115.9(3) . . ?
C22 C17 C18 119.6(3) . . ?
C22 C21 C20 120.2(4) . . ?
C21 C22 C17 120.8(3) . . ?
C6AA O0AA C2AA 116.3(6) . . ?
C1AA C0AA C13 118.1(7) . . ?
C2AA C1AA C0AA 111.1(8) . . ?
O0AA C2AA C1AA 110.2(6) . . ?
C18 C6AA O0AA 125.1(7) . . ?
C18 C6AA C7AA 119.6(7) . . ?
O0AA C6AA C7AA 114.9(7) . . ?
C6AA C7AA C8AA 119.8(7) . . ?
C20 C8AA C7AA 120.7(8) . . ?
O4 P2 C23 112.53(8) . . ?
O4 P2 C29 111.49(7) . . ?
O4 P2 C42 112.85(8) . 3_767 ?
C29 P2 C23 107.28(8) . . ?
C29 P2 C42 105.29(8) . 3_767 ?
C42 P2 C23 106.95(8) 3_767 . ?
C32 O5 C35 117.79(14) . . ?
C24 C23 P2 123.27(13) . . ?
C24 C23 C28 119.60(15) . . ?
C28 C23 P2 116.78(12) . . ?
C23 C24 C25 119.95(17) . . ?
C26 C25 C24 120.09(16) . . ?
C27 C26 C25 120.07(16) . . ?
C26 C27 C28 120.49(18) . . ?
C27 C28 C23 119.78(16) . . ?
C30 C29 P2 118.12(13) . . ?
C34 C29 P2 123.35(13) . . ?
C34 C29 C30 118.50(16) . . ?
C31 C30 C29 120.59(16) . . ?
C30 C31 C32 120.10(15) . . ?
O5 C32 C31 115.40(15) . . ?
O5 C32 C33 124.29(16) . . ?
C33 C32 C31 120.29(16) . . ?
C34 C33 C32 119.04(16) . . ?
C33 C34 C29 121.46(16) . . ?
O5 C35 C36 107.46(18) . . ?
C5AA C35 O5 109.7(4) . . ?
C41 C40 C9AA 115.8(4) . . ?
C39 C40 C41 119.5(2) . . ?
C40 C41 C42 121.60(15) . . ?
C41 C42 P2 122.53(13) . 3_767 ?
C41 C42 C43 117.7(3) . . ?
C41 C42 C1BA 119.7(6) . . ?
C43 C42 P2 119.0(3) . 3_767 ?
C1BA C42 P2 117.2(6) . 3_767 ?
C39 O6 C38 116.5(2) . . ?
C37 C36 C35 114.31(19) . . ?
C38 C37 C36 114.8(2) . . ?
O6 C38 C37 108.3(2) . . ?
C40 C39 C44 119.6(3) . . ?
O6 C39 C40 124.7(3) . . ?
O6 C39 C44 115.6(3) . . ?
C44 C43 C42 121.5(5) . . ?
C43 C44 C39 119.6(4) . . ?
C9AA O1AA C3AA 119.3(6) . . ?
C9AA C0BA C1BA 121.8(10) . . ?
C0BA C1BA C42 118.0(11) . . ?
C4AA C3AA O1AA 110.6(7) . . ?
C3AA C4AA C5AA 113.7(6) . . ?
C35 C5AA C4AA 119.5(6) . . ?
O1AA C9AA C40 122.4(7) . . ?
O1AA C9AA C0BA 117.0(8) . . ?
C0BA C9AA C40 119.8(8) . . ?
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 O1 1.4919(13) . ?
P1 C1 1.8088(17) . ?
P1 C7 1.7977(19) . ?
P1 C20 1.8001(18) 3_656 ?
O2 C10 1.362(2) . ?
O2 C13 1.428(2) . ?
C1 C2 1.396(2) . ?
C1 C6 1.398(2) . ?
C2 C3 1.391(2) . ?
C3 C4 1.385(3) . ?
C4 C5 1.381(3) . ?
C5 C6 1.391(2) . ?
C7 C8 1.401(2) . ?
C7 C12 1.398(2) . ?
C8 C9 1.386(2) . ?
C9 C10 1.389(2) . ?
C10 C11 1.393(2) . ?
C11 C12 1.385(2) . ?
C13 C14 1.458(3) . ?
C13 C0AA 1.799(10) . ?
C18 C19 1.388(2) . ?
C18 C17 1.431(4) . ?
C18 C6AA 1.354(9) . ?
C19 C20 1.398(2) . ?
C20 P1 1.8001(18) 3_656 ?
C20 C21 1.417(5) . ?
C20 C8AA 1.386(10) . ?
O3 C16 1.446(3) . ?
O3 C17 1.356(4) . ?
C14 C15 1.510(3) . ?
C15 C16 1.533(3) . ?
C17 C22 1.394(5) . ?
C21 C22 1.383(6) . ?
O0AA C2AA 1.478(10) . ?
O0AA C6AA 1.371(10) . ?
C0AA C1AA 1.499(11) . ?
C1AA C2AA 1.499(10) . ?
C6AA C7AA 1.389(13) . ?
C7AA C8AA 1.391(14) . ?
P2 O4 1.4899(13) . ?
P2 C23 1.8134(16) . ?
P2 C29 1.8004(19) . ?
P2 C42 1.8009(18) 3_767 ?
O5 C32 1.365(2) . ?
O5 C35 1.428(2) . ?
C23 C24 1.393(2) . ?
C23 C28 1.396(2) . ?
C24 C25 1.395(2) . ?
C25 C26 1.383(3) . ?
C26 C27 1.380(3) . ?
C27 C28 1.390(2) . ?
C29 C30 1.399(2) . ?
C29 C34 1.396(2) . ?
C30 C31 1.382(2) . ?
C31 C32 1.393(2) . ?
C32 C33 1.392(2) . ?
C33 C34 1.389(2) . ?
C35 C36 1.587(3) . ?
C35 C5AA 1.285(7) . ?
C40 C41 1.387(2) . ?
C40 C39 1.387(4) . ?
C40 C9AA 1.500(9) . ?
C41 C42 1.394(2) . ?
C42 P2 1.8009(18) 3_767 ?
C42 C43 1.396(6) . ?
C42 C1BA 1.442(13) . ?
O6 C38 1.434(3) . ?
O6 C39 1.361(4) . ?
C36 C37 1.532(3) . ?
C37 C38 1.510(4) . ?
C39 C44 1.397(6) . ?
C43 C44 1.383(7) . ?
O1AA C3AA 1.436(9) . ?
O1AA C9AA 1.364(10) . ?
C0BA C1BA 1.392(16) . ?
C0BA C9AA 1.370(15) . ?
C3AA C4AA 1.435(13) . ?
C4AA C5AA 1.562(11) . ?
