#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/08/4300812.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_4300812
loop_
_publ_author_name
'Sanghoon Kim'
'Jong Seung Kim'
'Sung Kuk Kim'
'Il-Hwan Suh'
'Sang Ook Kang'
'Jaejung Ko'
_publ_contact_author_name        'Jaejung Ko'
_publ_section_title
;

Two Organometallic Fragments Inclusioned in a 1,3-Alternate Calix[4]arene

Tetraphosphane: Evidence for Transition Metal-Arene Interaction through

the Cavity

;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1846
_journal_page_last               1851
_journal_paper_doi               10.1021/ic048402l
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C84 H76 O4 P4'
_chemical_formula_weight         1273.33
_chemical_name_systematic
;

?

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.350(4)
_cell_angle_beta                 95.120(4)
_cell_angle_gamma                115.772(3)
_cell_formula_units_Z            2
_cell_length_a                   11.125(2)
_cell_length_b                   11.133(2)
_cell_length_c                   31.458(6)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      1.97
_cell_volume                     3456.6(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP3
_computing_publication_material  WinGX
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.911
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0183
_diffrn_reflns_av_sigmaI/netI    0.0548
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            21796
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.97
_diffrn_standards_decay_%        <2.0
_exptl_absorpt_coefficient_mu    0.161
_exptl_absorpt_correction_T_max  0.9762
_exptl_absorpt_correction_T_min  0.9238
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.231
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     829
_refine_ls_number_reflns         15719
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.950
_refine_ls_R_factor_all          0.1082
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0623P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1333
_reflns_number_gt                8350
_reflns_number_total             15719
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048402lsi20041117_060434_2.cif
_cod_data_source_block           o02_57tr
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4300812
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.21285(6) -0.13650(7) 0.169285(19) 0.06146(17) Uani 1 1 d . . .
P2 P 1.13648(6) 0.78704(7) 0.330641(19) 0.06104(17) Uani 1 1 d . . .
P3 P 1.08626(6) 0.37305(7) 0.41385(2) 0.06718(19) Uani 1 1 d . . .
P4 P 0.62709(6) -0.08630(7) 0.08617(2) 0.06733(19) Uani 1 1 d . . .
O1 O 0.56182(13) 0.10102(14) 0.24729(4) 0.0499(3) Uani 1 1 d . . .
O2 O 0.89902(13) 0.43821(14) 0.25271(4) 0.0504(3) Uani 1 1 d . . .
O3 O 0.87246(14) 0.12353(16) 0.30151(4) 0.0539(4) Uani 1 1 d . . .
O4 O 0.87644(14) 0.12768(15) 0.19854(4) 0.0535(4) Uani 1 1 d . . .
C1 C 0.2376(2) -0.0073(2) 0.13435(7) 0.0536(5) Uani 1 1 d . . .
C2 C 0.2030(2) 0.0951(3) 0.14665(8) 0.0703(7) Uani 1 1 d . . .
H2 H 0.1641 0.0938 0.1717 0.084 Uiso 1 1 calc R . .
C3 C 0.2245(3) 0.1984(3) 0.12299(9) 0.0831(8) Uani 1 1 d . . .
H3 H 0.2018 0.2666 0.1323 0.100 Uiso 1 1 calc R . .
C4 C 0.2795(3) 0.2007(3) 0.08565(8) 0.0738(7) Uani 1 1 d . . .
H4 H 0.2939 0.2699 0.0693 0.089 Uiso 1 1 calc R . .
C5 C 0.3132(3) 0.0997(3) 0.07264(8) 0.0705(7) Uani 1 1 d . . .
H5 H 0.3493 0.1000 0.0471 0.085 Uiso 1 1 calc R . .
C6 C 0.2942(2) -0.0015(3) 0.09682(7) 0.0627(6) Uani 1 1 d . . .
H6 H 0.3200 -0.0677 0.0878 0.075 Uiso 1 1 calc R . .
C7 C 0.2040(2) -0.2758(2) 0.13130(7) 0.0627(6) Uani 1 1 d . . .
C8 C 0.3045(3) -0.3157(3) 0.12889(10) 0.0905(9) Uani 1 1 d . . .
H8 H 0.3859 -0.2684 0.1472 0.109 Uiso 1 1 calc R . .
C9 C 0.2867(3) -0.4256(3) 0.09951(12) 0.1085(11) Uani 1 1 d . . .
H9 H 0.3556 -0.4512 0.0984 0.130 Uiso 1 1 calc R . .
C10 C 0.1692(4) -0.4951(3) 0.07252(10) 0.0980(10) Uani 1 1 d . . .
H10 H 0.1581 -0.5678 0.0527 0.118 Uiso 1 1 calc R . .
C11 C 0.0671(4) -0.4592(3) 0.07419(9) 0.0891(9) Uani 1 1 d . . .
H11 H -0.0137 -0.5077 0.0556 0.107 Uiso 1 1 calc R . .
C12 C 0.0836(3) -0.3506(3) 0.10356(8) 0.0767(7) Uani 1 1 d . . .
H12 H 0.0131 -0.3273 0.1048 0.092 Uiso 1 1 calc R . .
C13 C 0.3863(2) -0.0693(2) 0.19775(7) 0.0603(6) Uani 1 1 d . . .
H13A H 0.3980 -0.1416 0.2095 0.072 Uiso 1 1 calc R . .
H13B H 0.4491 -0.0374 0.1772 0.072 Uiso 1 1 calc R . .
C14 C 0.4196(2) 0.0437(2) 0.23355(7) 0.0580(6) Uani 1 1 d . . .
H14A H 0.3953 0.1110 0.2234 0.070 Uiso 1 1 calc R . .
H14B H 0.3706 0.0100 0.2573 0.070 Uiso 1 1 calc R . .
C15 C 1.2761(2) 0.7961(3) 0.36880(7) 0.0616(6) Uani 1 1 d . . .
C16 C 1.3504(2) 0.9161(3) 0.39636(8) 0.0769(7) Uani 1 1 d . . .
H16 H 1.3271 0.9866 0.3952 0.092 Uiso 1 1 calc R . .
C17 C 1.4596(3) 0.9326(4) 0.42588(9) 0.0884(9) Uani 1 1 d . . .
H17 H 1.5080 1.0133 0.4445 0.106 Uiso 1 1 calc R . .
C18 C 1.4951(3) 0.8306(4) 0.42736(10) 0.0983(11) Uani 1 1 d . . .
H18 H 1.5682 0.8419 0.4470 0.118 Uiso 1 1 calc R . .
C19 C 1.4250(3) 0.7125(4) 0.40050(12) 0.1073(11) Uani 1 1 d . . .
H19 H 1.4496 0.6429 0.4017 0.129 Uiso 1 1 calc R . .
C20 C 1.3155(3) 0.6961(3) 0.37103(10) 0.0909(9) Uani 1 1 d . . .
H20 H 1.2682 0.6152 0.3525 0.109 Uiso 1 1 calc R . .
C21 C 1.0073(2) 0.7623(2) 0.36572(6) 0.0528(5) Uani 1 1 d . . .
C22 C 1.0017(2) 0.7058(2) 0.40321(7) 0.0621(6) Uani 1 1 d . . .
H22 H 1.0680 0.6801 0.4122 0.075 Uiso 1 1 calc R . .
C23 C 0.9002(3) 0.6868(3) 0.42739(7) 0.0695(7) Uani 1 1 d . . .
H23 H 0.8990 0.6502 0.4528 0.083 Uiso 1 1 calc R . .
C24 C 0.8005(3) 0.7216(3) 0.41435(8) 0.0751(7) Uani 1 1 d . . .
H24 H 0.7318 0.7085 0.4309 0.090 Uiso 1 1 calc R . .
C25 C 0.8020(3) 0.7755(3) 0.37700(9) 0.0836(8) Uani 1 1 d . . .
H25 H 0.7333 0.7973 0.3677 0.100 Uiso 1 1 calc R . .
C26 C 0.9053(3) 0.7972(3) 0.35325(8) 0.0700(7) Uani 1 1 d . . .
H26 H 0.9070 0.8362 0.3283 0.084 Uiso 1 1 calc R . .
C27 C 1.0694(2) 0.6139(2) 0.30232(7) 0.0607(6) Uani 1 1 d . . .
H27A H 1.1418 0.6020 0.2905 0.073 Uiso 1 1 calc R . .
H27B H 1.0373 0.5514 0.3229 0.073 Uiso 1 1 calc R . .
C28 C 0.9563(2) 0.5803(2) 0.26647(7) 0.0582(6) Uani 1 1 d . . .
H28A H 0.8889 0.6046 0.2766 0.070 Uiso 1 1 calc R . .
H28B H 0.9902 0.6290 0.2428 0.070 Uiso 1 1 calc R . .
C29 C 1.2275(2) 0.3305(3) 0.42196(8) 0.0643(6) Uani 1 1 d . . .
C30 C 1.2884(3) 0.3448(4) 0.46305(10) 0.1061(11) Uani 1 1 d . . .
H30 H 1.2518 0.3671 0.4862 0.127 Uiso 1 1 calc R . .
C31 C 1.4043(3) 0.3264(4) 0.47104(12) 0.1248(14) Uani 1 1 d . . .
H31 H 1.4437 0.3353 0.4992 0.150 Uiso 1 1 calc R . .
C32 C 1.4589(3) 0.2955(4) 0.43740(14) 0.1178(12) Uani 1 1 d . . .
H32 H 1.5364 0.2836 0.4423 0.141 Uiso 1 1 calc R . .
C33 C 1.3998(3) 0.2822(4) 0.39656(12) 0.1179(13) Uani 1 1 d . . .
H33 H 1.4368 0.2608 0.3734 0.141 Uiso 1 1 calc R . .
C34 C 1.2857(3) 0.3000(3) 0.38917(9) 0.0898(9) Uani 1 1 d . . .
H34 H 1.2471 0.2910 0.3609 0.108 Uiso 1 1 calc R . .
C35 C 0.9687(2) 0.2620(3) 0.44640(7) 0.0627(6) Uani 1 1 d . . .
C36 C 0.9533(2) 0.1344(3) 0.45146(8) 0.0746(7) Uani 1 1 d . . .
H36 H 1.0034 0.0995 0.4372 0.089 Uiso 1 1 calc R . .
C37 C 0.8642(3) 0.0575(3) 0.47758(9) 0.0942(9) Uani 1 1 d . . .
H37 H 0.8551 -0.0279 0.4811 0.113 Uiso 1 1 calc R . .
C38 C 0.7908(3) 0.1090(5) 0.49786(10) 0.1079(13) Uani 1 1 d . . .
H38 H 0.7307 0.0574 0.5152 0.130 Uiso 1 1 calc R . .
C39 C 0.8021(3) 0.2329(5) 0.49360(9) 0.1004(12) Uani 1 1 d . . .
H39 H 0.7503 0.2658 0.5078 0.121 Uiso 1 1 calc R . .
C40 C 0.8923(2) 0.3113(3) 0.46771(8) 0.0808(8) Uani 1 1 d . . .
H40 H 0.9011 0.3969 0.4648 0.097 Uiso 1 1 calc R . .
C41 C 1.0073(2) 0.2978(2) 0.35783(7) 0.0599(6) Uani 1 1 d . . .
H41A H 0.9411 0.3301 0.3505 0.072 Uiso 1 1 calc R . .
H41B H 1.0767 0.3348 0.3396 0.072 Uiso 1 1 calc R . .
C42 C 0.9383(2) 0.1461(2) 0.34467(7) 0.0572(6) Uani 1 1 d . . .
H42A H 1.0039 0.1105 0.3458 0.069 Uiso 1 1 calc R . .
H42B H 0.8732 0.1030 0.3637 0.069 Uiso 1 1 calc R . .
C43 C 0.7385(3) 0.0313(2) 0.05363(7) 0.0614(6) Uani 1 1 d . . .
C44 C 0.6891(3) 0.1079(3) 0.03238(8) 0.0809(8) Uani 1 1 d . . .
H44 H 0.6035 0.0994 0.0354 0.097 Uiso 1 1 calc R . .
C45 C 0.7678(5) 0.1978(3) 0.00642(9) 0.1008(11) Uani 1 1 d . . .
H45 H 0.7348 0.2493 -0.0078 0.121 Uiso 1 1 calc R . .
C46 C 0.8922(5) 0.2096(3) 0.00204(9) 0.1083(12) Uani 1 1 d . . .
H46 H 0.9443 0.2696 -0.0153 0.130 Uiso 1 1 calc R . .
C47 C 0.9421(3) 0.1351(3) 0.02253(9) 0.0921(9) Uani 1 1 d . . .
H47 H 1.0275 0.1437 0.0190 0.110 Uiso 1 1 calc R . .
C48 C 0.8659(3) 0.0466(3) 0.04856(8) 0.0751(7) Uani 1 1 d . . .
H48 H 0.9010 -0.0032 0.0628 0.090 Uiso 1 1 calc R . .
C49 C 0.6698(2) -0.2270(2) 0.07809(8) 0.0648(6) Uani 1 1 d . . .
C50 C 0.6557(4) -0.2885(3) 0.03690(10) 0.1039(10) Uani 1 1 d . . .
H50 H 0.6330 -0.2528 0.0137 0.125 Uiso 1 1 calc R . .
C51 C 0.6748(4) -0.4040(4) 0.02936(12) 0.1241(13) Uani 1 1 d . . .
H51 H 0.6669 -0.4436 0.0012 0.149 Uiso 1 1 calc R . .
C52 C 0.7049(4) -0.4583(4) 0.06292(15) 0.1187(12) Uani 1 1 d . . .
H52 H 0.7162 -0.5362 0.0580 0.142 Uiso 1 1 calc R . .
C53 C 0.7185(4) -0.3988(4) 0.10361(13) 0.1203(12) Uani 1 1 d . . .
H53 H 0.7402 -0.4353 0.1268 0.144 Uiso 1 1 calc R . .
C54 C 0.7005(3) -0.2854(3) 0.11090(10) 0.0883(8) Uani 1 1 d . . .
H54 H 0.7095 -0.2466 0.1392 0.106 Uiso 1 1 calc R . .
C55 C 0.7020(2) -0.0076(2) 0.14209(7) 0.0591(6) Uani 1 1 d . . .
H55A H 0.6695 0.0584 0.1495 0.071 Uiso 1 1 calc R . .
H55B H 0.6649 -0.0771 0.1602 0.071 Uiso 1 1 calc R . .
C56 C 0.8542(2) 0.0619(2) 0.15537(7) 0.0577(6) Uani 1 1 d . . .
H56A H 0.8900 -0.0036 0.1542 0.069 Uiso 1 1 calc R . .
H56B H 0.8974 0.1270 0.1364 0.069 Uiso 1 1 calc R . .
C57 C 0.60759(18) 0.1841(2) 0.28670(6) 0.0448(5) Uani 1 1 d . . .
C58 C 0.62759(18) 0.1273(2) 0.32280(6) 0.0478(5) Uani 1 1 d . . .
C59 C 0.6750(2) 0.2105(3) 0.36229(7) 0.0570(6) Uani 1 1 d . . .
H59 H 0.6865 0.1745 0.3870 0.068 Uiso 1 1 calc R . .
C60 C 0.7052(2) 0.3439(3) 0.36576(8) 0.0638(6) Uani 1 1 d . . .
H60 H 0.7372 0.3979 0.3926 0.077 Uiso 1 1 calc R . .
C61 C 0.6880(2) 0.3986(2) 0.32946(8) 0.0608(6) Uani 1 1 d . . .
H61 H 0.7096 0.4898 0.3320 0.073 Uiso 1 1 calc R . .
C62 C 0.63905(19) 0.3197(2) 0.28903(7) 0.0495(5) Uani 1 1 d . . .
C63 C 0.6181(2) 0.3818(2) 0.24994(7) 0.0580(6) Uani 1 1 d . . .
H63A H 0.5218 0.3466 0.2411 0.070 Uiso 1 1 calc R . .
H63B H 0.6535 0.4782 0.2588 0.070 Uiso 1 1 calc R . .
C64 C 0.6802(2) 0.3606(2) 0.21097(7) 0.0504(5) Uani 1 1 d . . .
C65 C 0.6014(2) 0.3119(2) 0.17062(8) 0.0615(6) Uani 1 1 d . . .
H65 H 0.5102 0.2905 0.1681 0.074 Uiso 1 1 calc R . .
C66 C 0.6559(2) 0.2948(2) 0.13441(8) 0.0642(6) Uani 1 1 d . . .
H66 H 0.6018 0.2626 0.1077 0.077 Uiso 1 1 calc R . .
C67 C 0.7896(2) 0.3251(2) 0.13764(7) 0.0561(6) Uani 1 1 d . . .
H67 H 0.8257 0.3138 0.1129 0.067 Uiso 1 1 calc R . .
C68 C 0.8727(2) 0.3726(2) 0.17726(6) 0.0476(5) Uani 1 1 d . . .
C69 C 0.8162(2) 0.3925(2) 0.21333(6) 0.0455(5) Uani 1 1 d . . .
C70 C 1.0194(2) 0.4048(2) 0.18037(7) 0.0596(6) Uani 1 1 d . . .
H70A H 1.0713 0.5018 0.1881 0.072 Uiso 1 1 calc R . .
H70B H 1.0361 0.3816 0.1517 0.072 Uiso 1 1 calc R . .
C71 C 1.0673(3) 0.1479(3) 0.24486(7) 0.0719(8) Uani 1 1 d . . .
C72 C 1.0090(2) 0.2056(3) 0.21743(6) 0.0536(6) Uani 1 1 d . . .
C73 C 1.0765(2) 0.3397(3) 0.21120(7) 0.0575(6) Uani 1 1 d . . .
C74 C 1.2064(2) 0.4154(3) 0.23312(8) 0.0799(8) Uani 1 1 d . . .
H74 H 1.2539 0.5050 0.2293 0.096 Uiso 1 1 calc R . .
C75 C 1.2665(3) 0.3611(5) 0.26030(9) 0.1003(12) Uani 1 1 d . . .
H75 H 1.3535 0.4137 0.2748 0.120 Uiso 1 1 calc R . .
C76 C 1.1978(4) 0.2293(5) 0.26592(8) 0.0970(12) Uani 1 1 d . . .
H76 H 1.2391 0.1930 0.2843 0.116 Uiso 1 1 calc R . .
C77 C 0.9988(3) 0.0006(4) 0.24995(9) 0.0948(10) Uani 1 1 d . . .
H77A H 1.0104 -0.0494 0.2250 0.114 Uiso 1 1 calc R . .
H77B H 1.0488 -0.0106 0.2749 0.114 Uiso 1 1 calc R . .
C78 C 0.7945(3) -0.0089(2) 0.28274(6) 0.0542(6) Uani 1 1 d . . .
C79 C 0.8518(3) -0.0677(3) 0.25503(7) 0.0715(8) Uani 1 1 d . . .
C80 C 0.7697(5) -0.1981(4) 0.23404(9) 0.0973(11) Uani 1 1 d . . .
H80 H 0.8057 -0.2397 0.2155 0.117 Uiso 1 1 calc R . .
C81 C 0.6384(5) -0.2666(3) 0.23979(10) 0.1023(11) Uani 1 1 d . . .
H81 H 0.5856 -0.3537 0.2254 0.123 Uiso 1 1 calc R . .
C82 C 0.5848(3) -0.2057(3) 0.26708(8) 0.0780(8) Uani 1 1 d . . .
H82 H 0.4950 -0.2529 0.2709 0.094 Uiso 1 1 calc R . .
C83 C 0.6599(2) -0.0769(2) 0.28894(7) 0.0567(6) Uani 1 1 d . . .
C84 C 0.5951(2) -0.0192(2) 0.31969(7) 0.0594(6) Uani 1 1 d . . .
H84A H 0.4982 -0.0709 0.3120 0.071 Uiso 1 1 calc R . .
H84B H 0.6182 -0.0356 0.3483 0.071 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 0.0033 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'
P P 0.1023 0.0942 '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
C7 P1 C1 101.65(10) . . ?
C7 P1 C13 101.29(11) . . ?
C1 P1 C13 99.36(10) . . ?
C21 P2 C15 101.40(10) . . ?
C21 P2 C27 99.22(10) . . ?
C15 P2 C27 101.32(11) . . ?
C29 P3 C35 101.56(11) . . ?
C29 P3 C41 104.27(11) . . ?
C35 P3 C41 104.03(11) . . ?
C49 P4 C43 101.61(11) . . ?
C49 P4 C55 104.03(11) . . ?
C43 P4 C55 104.03(10) . . ?
C57 O1 C14 115.37(14) . . ?
C69 O2 C28 115.28(15) . . ?
C78 O3 C42 117.10(16) . . ?
C72 O4 C56 117.18(15) . . ?
C6 C1 C2 116.9(2) . . ?
C6 C1 P1 124.12(18) . . ?
C2 C1 P1 118.98(17) . . ?
C3 C2 C1 122.0(2) . . ?
C4 C3 C2 119.8(2) . . ?
C3 C4 C5 119.2(3) . . ?
C6 C5 C4 120.8(2) . . ?
C5 C6 C1 121.4(2) . . ?
C8 C7 C12 117.4(2) . . ?
C8 C7 P1 125.55(19) . . ?
C12 C7 P1 117.0(2) . . ?
C7 C8 C9 121.2(3) . . ?
C10 C9 C8 120.1(3) . . ?
C9 C10 C11 120.4(3) . . ?
C10 C11 C12 119.9(3) . . ?
C11 C12 C7 121.1(3) . . ?
C14 C13 P1 113.06(16) . . ?
O1 C14 C13 106.70(17) . . ?
C20 C15 C16 117.6(2) . . ?
C20 C15 P2 125.3(2) . . ?
C16 C15 P2 117.0(2) . . ?
C15 C16 C17 120.9(3) . . ?
C18 C17 C16 119.8(3) . . ?
C19 C18 C17 120.6(3) . . ?
C18 C19 C20 119.5(3) . . ?
C15 C20 C19 121.6(3) . . ?
C22 C21 C26 117.5(2) . . ?
C22 C21 P2 124.03(17) . . ?
C26 C21 P2 118.42(17) . . ?
C23 C22 C21 121.1(2) . . ?
C24 C23 C22 120.4(2) . . ?
C25 C24 C23 119.9(2) . . ?
C24 C25 C26 119.8(2) . . ?
C25 C26 C21 121.4(2) . . ?
C28 C27 P2 113.08(16) . . ?
O2 C28 C27 106.79(18) . . ?
C34 C29 C30 117.2(2) . . ?
C34 C29 P3 123.5(2) . . ?
C30 C29 P3 118.8(2) . . ?
C29 C30 C31 121.4(3) . . ?
C32 C31 C30 119.5(3) . . ?
C33 C32 C31 119.5(3) . . ?
C32 C33 C34 120.4(3) . . ?
C29 C34 C33 121.9(3) . . ?
C36 C35 C40 118.4(3) . . ?
C36 C35 P3 124.44(18) . . ?
C40 C35 P3 117.2(2) . . ?
C35 C36 C37 121.0(3) . . ?
C38 C37 C36 118.9(3) . . ?
C39 C38 C37 122.0(3) . . ?
C38 C39 C40 119.4(3) . . ?
C35 C40 C39 120.3(3) . . ?
C42 C41 P3 120.89(15) . . ?
O3 C42 C41 105.67(17) . . ?
C48 C43 C44 118.5(2) . . ?
C48 C43 P4 124.41(18) . . ?
C44 C43 P4 117.1(2) . . ?
C43 C44 C45 120.1(3) . . ?
C46 C45 C44 119.7(3) . . ?
C45 C46 C47 121.0(3) . . ?
C46 C47 C48 119.9(3) . . ?
C43 C48 C47 120.8(3) . . ?
C54 C49 C50 117.0(3) . . ?
C54 C49 P4 123.8(2) . . ?
C50 C49 P4 118.8(2) . . ?
C49 C50 C51 120.9(3) . . ?
C52 C51 C50 120.0(3) . . ?
C53 C52 C51 119.6(3) . . ?
C52 C53 C54 120.3(3) . . ?
C53 C54 C49 122.3(3) . . ?
C56 C55 P4 121.07(15) . . ?
O4 C56 C55 105.78(16) . . ?
O1 C57 C62 120.29(18) . . ?
O1 C57 C58 117.28(19) . . ?
C62 C57 C58 122.32(19) . . ?
C59 C58 C57 117.5(2) . . ?
C59 C58 C84 120.65(19) . . ?
C57 C58 C84 121.78(19) . . ?
C60 C59 C58 121.5(2) . . ?
C59 C60 C61 119.9(2) . . ?
C60 C61 C62 121.2(2) . . ?
C57 C62 C61 117.5(2) . . ?
C57 C62 C63 122.5(2) . . ?
C61 C62 C63 120.0(2) . . ?
C64 C63 C62 117.45(17) . . ?
C69 C64 C65 117.72(19) . . ?
C69 C64 C63 122.40(19) . . ?
C65 C64 C63 119.84(19) . . ?
C66 C65 C64 121.2(2) . . ?
C67 C66 C65 120.1(2) . . ?
C66 C67 C68 121.2(2) . . ?
C69 C68 C67 117.77(19) . . ?
C69 C68 C70 121.59(18) . . ?
C67 C68 C70 120.62(19) . . ?
O2 C69 C64 120.39(18) . . ?
O2 C69 C68 117.44(17) . . ?
C64 C69 C68 122.06(18) . . ?
C68 C70 C73 119.28(18) . . ?
C76 C71 C72 117.5(3) . . ?
C76 C71 C77 119.6(3) . . ?
C72 C71 C77 122.8(3) . . ?
O4 C72 C73 120.06(18) . . ?
O4 C72 C71 117.7(2) . . ?
C73 C72 C71 122.1(2) . . ?
C74 C73 C72 117.5(2) . . ?
C74 C73 C70 118.6(2) . . ?
C72 C73 C70 123.9(2) . . ?
C75 C74 C73 121.7(3) . . ?
C76 C75 C74 119.6(3) . . ?
C75 C76 C71 121.6(3) . . ?
C79 C77 C71 121.0(2) . . ?
O3 C78 C83 120.36(19) . . ?
O3 C78 C79 117.8(2) . . ?
C83 C78 C79 121.7(2) . . ?
C80 C79 C78 117.4(3) . . ?
C80 C79 C77 120.0(3) . . ?
C78 C79 C77 122.4(3) . . ?
C81 C80 C79 122.0(3) . . ?
C80 C81 C82 119.3(3) . . ?
C81 C82 C83 122.0(3) . . ?
C82 C83 C78 117.7(2) . . ?
C82 C83 C84 118.7(2) . . ?
C78 C83 C84 123.5(2) . . ?
C58 C84 C83 119.45(18) . . ?
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 C7 1.829(3) . ?
P1 C1 1.832(2) . ?
P1 C13 1.843(2) . ?
P2 C21 1.831(2) . ?
P2 C15 1.836(2) . ?
P2 C27 1.837(2) . ?
P3 C29 1.832(2) . ?
P3 C35 1.832(3) . ?
P3 C41 1.841(2) . ?
P4 C49 1.827(3) . ?
P4 C43 1.834(2) . ?
P4 C55 1.837(2) . ?
O1 C57 1.384(2) . ?
O1 C14 1.431(2) . ?
O2 C69 1.383(2) . ?
O2 C28 1.429(3) . ?
O3 C78 1.382(3) . ?
O3 C42 1.429(2) . ?
O4 C72 1.384(3) . ?
O4 C56 1.428(2) . ?
C1 C6 1.381(3) . ?
C1 C2 1.387(3) . ?
C2 C3 1.374(4) . ?
C3 C4 1.369(3) . ?
C4 C5 1.370(3) . ?
C5 C6 1.369(3) . ?
C7 C8 1.376(3) . ?
C7 C12 1.391(3) . ?
C8 C9 1.390(4) . ?
C9 C10 1.352(4) . ?
C10 C11 1.361(4) . ?
C11 C12 1.385(4) . ?
C13 C14 1.498(3) . ?
C15 C20 1.368(3) . ?
C15 C16 1.383(3) . ?
C16 C17 1.395(4) . ?
C17 C18 1.359(4) . ?
C18 C19 1.354(5) . ?
C19 C20 1.396(4) . ?
C21 C22 1.381(3) . ?
C21 C26 1.388(3) . ?
C22 C23 1.370(3) . ?
C23 C24 1.367(3) . ?
C24 C25 1.366(4) . ?
C25 C26 1.372(4) . ?
C27 C28 1.501(3) . ?
C29 C34 1.358(3) . ?
C29 C30 1.367(4) . ?
C30 C31 1.396(4) . ?
C31 C32 1.355(5) . ?
C32 C33 1.354(4) . ?
C33 C34 1.370(4) . ?
C35 C36 1.381(4) . ?
C35 C40 1.382(3) . ?
C36 C37 1.389(4) . ?
C37 C38 1.355(5) . ?
C38 C39 1.350(5) . ?
C39 C40 1.396(4) . ?
C41 C42 1.515(3) . ?
C43 C48 1.378(3) . ?
C43 C44 1.388(3) . ?
C44 C45 1.398(4) . ?
C45 C46 1.353(5) . ?
C46 C47 1.360(4) . ?
C47 C48 1.381(4) . ?
C49 C54 1.364(3) . ?
C49 C50 1.370(4) . ?
C50 C51 1.395(4) . ?
C51 C52 1.350(5) . ?
C52 C53 1.349(5) . ?
C53 C54 1.364(4) . ?
C55 C56 1.521(3) . ?
C57 C62 1.386(3) . ?
C57 C58 1.396(3) . ?
C58 C59 1.387(3) . ?
C58 C84 1.501(3) . ?
C59 C60 1.364(3) . ?
C60 C61 1.379(3) . ?
C61 C62 1.392(3) . ?
C62 C63 1.514(3) . ?
C63 C64 1.509(3) . ?
C64 C69 1.389(3) . ?
C64 C65 1.390(3) . ?
C65 C66 1.373(3) . ?
C66 C67 1.366(3) . ?
C67 C68 1.391(3) . ?
C68 C69 1.390(3) . ?
C68 C70 1.503(3) . ?
C70 C73 1.513(3) . ?
C71 C76 1.393(4) . ?
C71 C72 1.394(3) . ?
C71 C77 1.510(4) . ?
C72 C73 1.391(3) . ?
C73 C74 1.389(3) . ?
C74 C75 1.374(4) . ?
C75 C76 1.366(5) . ?
C77 C79 1.505(4) . ?
C78 C83 1.395(3) . ?
C78 C79 1.396(3) . ?
C79 C80 1.393(4) . ?
C80 C81 1.361(5) . ?
C81 C82 1.374(4) . ?
C82 C83 1.379(3) . ?
C83 C84 1.510(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30660698
