#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/36/4313601.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_4313601
loop_
_publ_author_name
'A. Chandrasekaran'
'Natalya V. Timosheva'
'Roberta O. Day'
'Robert R. Holmes'
_publ_section_title
;
 Influence of Hydrogen Bonding in Competition with Lattice Interactions on
 Carbonyl Coordination at Phosphorus. Implications for Phosphoryl Transfer
 Activated States1
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3285
_journal_page_last               3292
_journal_paper_doi               10.1021/ic020666p
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C50.5 H57 N O6.5 P'
_chemical_formula_weight         812.94
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.6908(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.2705(2)
_cell_length_b                   13.2047(4)
_cell_length_c                   30.1932(4)
_cell_measurement_temperature    293(2)
_cell_volume                     9218.9(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.909
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device_type  'Nonius KappaCCD area detector'
_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  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0499
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            15582
_diffrn_reflns_theta_full        26.71
_diffrn_reflns_theta_max         26.71
_diffrn_reflns_theta_min         4.08
_exptl_absorpt_coefficient_mu    0.109
_exptl_absorpt_correction_T_max  0.9919
_exptl_absorpt_correction_T_min  0.9275
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3472
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         8899
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1277
_refine_ls_R_factor_gt           0.0783
_refine_ls_shift/su_max          0.136
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0948P)²+15.9882P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2000
_refine_ls_wR_factor_ref         0.2320
_reflns_number_gt                5503
_reflns_number_total             8899
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020666p_4.cif
_cod_data_source_block           acp43b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C50.50 H57 N O6.50 P'
_cod_database_code               4313601
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P P 0.15858(4) 0.00590(7) 0.06614(3) 0.0551(3) Uani 1 1 d . . .
O1 O 0.22020(12) 0.1135(2) 0.14225(9) 0.0772(8) Uani 1 1 d . . .
O2 O 0.31520(12) 0.1292(2) 0.17421(9) 0.0722(7) Uani 1 1 d . . .
C1 C 0.23526(15) -0.0087(2) 0.06875(10) 0.0521(8) Uani 1 1 d . . .
C2 C 0.25078(17) -0.0673(3) 0.03568(12) 0.0630(9) Uani 1 1 d . . .
H2 H 0.2216 -0.0970 0.0118 0.076 Uiso 1 1 calc R . .
C3 C 0.30712(19) -0.0825(3) 0.03720(14) 0.0753(11) Uani 1 1 d . . .
H3 H 0.3156 -0.1215 0.0144 0.090 Uiso 1 1 calc R . .
C4 C 0.35096(18) -0.0407(3) 0.07207(14) 0.0761(11) Uani 1 1 d . . .
H4 H 0.3893 -0.0510 0.0732 0.091 Uiso 1 1 calc R . .
C5 C 0.33774(17) 0.0171(3) 0.10546(13) 0.0659(10) Uani 1 1 d . . .
H5 H 0.3676 0.0458 0.1291 0.079 Uiso 1 1 calc R . .
C6 C 0.28097(15) 0.0336(2) 0.10473(11) 0.0524(8) Uani 1 1 d . . .
C7 C 0.27091(17) 0.0969(3) 0.14312(11) 0.0559(8) Uani 1 1 d . . .
C8 C 0.12234(15) -0.0686(3) 0.01381(11) 0.0561(8) Uani 1 1 d . . .
C9 C 0.10596(19) -0.0335(3) -0.03159(13) 0.0771(11) Uani 1 1 d . . .
H9 H 0.1131 0.0336 -0.0374 0.093 Uiso 1 1 calc R . .
C10 C 0.0793(2) -0.0962(4) -0.06832(14) 0.0917(14) Uani 1 1 d . . .
H10 H 0.0685 -0.0705 -0.0984 0.110 Uiso 1 1 calc R . .
C11 C 0.0686(2) -0.1947(4) -0.06125(17) 0.0879(13) Uani 1 1 d . . .
H11 H 0.0510 -0.2365 -0.0864 0.105 Uiso 1 1 calc R . .
C12 C 0.08380(19) -0.2322(3) -0.01678(17) 0.0795(12) Uani 1 1 d . . .
H12 H 0.0763 -0.2996 -0.0116 0.095 Uiso 1 1 calc R . .
C13 C 0.11046(17) -0.1696(3) 0.02050(14) 0.0682(10) Uani 1 1 d . . .
H13 H 0.1206 -0.1956 0.0505 0.082 Uiso 1 1 calc R . .
C14 C 0.14155(15) 0.1341(3) 0.04290(11) 0.0529(8) Uani 1 1 d . . .
C15 C 0.17938(17) 0.1965(3) 0.02978(14) 0.0676(10) Uani 1 1 d . . .
H15 H 0.2165 0.1735 0.0327 0.081 Uiso 1 1 calc R . .
C16 C 0.1632(2) 0.2930(3) 0.01222(16) 0.0815(12) Uani 1 1 d . . .
H16 H 0.1897 0.3340 0.0040 0.098 Uiso 1 1 calc R . .
C17 C 0.1088(2) 0.3277(3) 0.00704(16) 0.0857(13) Uani 1 1 d . . .
H17 H 0.0977 0.3919 -0.0052 0.103 Uiso 1 1 calc R . .
C18 C 0.0705(2) 0.2674(4) 0.01998(16) 0.0851(13) Uani 1 1 d . . .
H18 H 0.0335 0.2913 0.0169 0.102 Uiso 1 1 calc R . .
C19 C 0.08616(17) 0.1714(3) 0.03751(13) 0.0714(10) Uani 1 1 d . . .
H19 H 0.0594 0.1312 0.0458 0.086 Uiso 1 1 calc R . .
O3 O 0.19602(12) 0.28536(19) 0.18074(9) 0.0678(7) Uani 1 1 d D . .
H30 H 0.2018(19) 0.218(2) 0.1681(15) 0.102 Uiso 1 1 d D . .
O4 O 0.31318(10) 0.18173(18) 0.26008(8) 0.0615(6) Uani 1 1 d D . .
H40 H 0.3186(18) 0.159(3) 0.2304(10) 0.092 Uiso 1 1 d D . .
O5 O 0.33910(13) 0.3248(2) 0.19440(9) 0.0765(8) Uani 1 1 d D . .
H50 H 0.329(2) 0.260(2) 0.1777(15) 0.115 Uiso 1 1 d D . .
N N 0.28182(12) 0.39369(19) 0.25879(9) 0.0525(7) Uani 1 1 d . . .
H1 H 0.2816 0.3406 0.2395 0.063 Uiso 1 1 calc R . .
C20 C 0.16385(15) 0.2789(3) 0.21098(11) 0.0549(8) Uani 1 1 d . . .
C21 C 0.11824(15) 0.2116(3) 0.20586(12) 0.0569(9) Uani 1 1 d . . .
C22 C 0.09085(17) 0.2120(3) 0.23979(14) 0.0706(10) Uani 1 1 d . . .
H22 H 0.0609 0.1662 0.2371 0.085 Uiso 1 1 calc R . .
C23 C 0.10559(18) 0.2774(3) 0.27788(14) 0.0735(11) Uani 1 1 d . . .
C24 C 0.14864(17) 0.3468(3) 0.28020(13) 0.0650(10) Uani 1 1 d . . .
H24 H 0.1585 0.3932 0.3045 0.078 Uiso 1 1 calc R . .
C25 C 0.17764(15) 0.3494(2) 0.24722(12) 0.0549(8) Uani 1 1 d . . .
C26 C 0.22089(16) 0.4313(3) 0.24802(13) 0.0613(9) Uani 1 1 d . . .
H26A H 0.2101 0.4647 0.2180 0.074 Uiso 1 1 calc R . .
H26B H 0.2193 0.4814 0.2711 0.074 Uiso 1 1 calc R . .
C27 C 0.30358(17) 0.3550(3) 0.30819(11) 0.0593(9) Uani 1 1 d . . .
H27A H 0.3084 0.4116 0.3295 0.071 Uiso 1 1 calc R . .
H27B H 0.2750 0.3096 0.3139 0.071 Uiso 1 1 calc R . .
C28 C 0.36016(15) 0.3000(3) 0.31756(11) 0.0554(8) Uani 1 1 d . . .
C29 C 0.40847(18) 0.3329(3) 0.35233(12) 0.0675(10) Uani 1 1 d . . .
H29 H 0.4056 0.3899 0.3696 0.081 Uiso 1 1 calc R . .
C30 C 0.46072(19) 0.2832(4) 0.36184(14) 0.0808(12) Uani 1 1 d . . .
C31 C 0.46354(19) 0.2002(4) 0.33448(15) 0.0810(12) Uani 1 1 d . . .
H31 H 0.4987 0.1666 0.3402 0.097 Uiso 1 1 calc R . .
C32 C 0.41631(17) 0.1647(3) 0.29883(13) 0.0652(10) Uani 1 1 d . . .
C33 C 0.36408(15) 0.2141(3) 0.29164(11) 0.0549(8) Uani 1 1 d . . .
C34 C 0.31990(17) 0.4748(3) 0.24881(12) 0.0615(9) Uani 1 1 d . . .
H34A H 0.3138 0.5376 0.2633 0.074 Uiso 1 1 calc R . .
H34B H 0.3601 0.4555 0.2623 0.074 Uiso 1 1 calc R . .
C35 C 0.30763(16) 0.4914(3) 0.19756(11) 0.0588(9) Uani 1 1 d . . .
C36 C 0.28852(18) 0.5827(3) 0.17674(13) 0.0704(10) Uani 1 1 d . . .
H36 H 0.2826 0.6364 0.1947 0.084 Uiso 1 1 calc R . .
C37 C 0.2779(2) 0.5958(3) 0.12912(14) 0.0830(12) Uani 1 1 d . . .
C38 C 0.2863(2) 0.5140(3) 0.10363(13) 0.0804(12) Uani 1 1 d . . .
H38 H 0.2783 0.5217 0.0717 0.096 Uiso 1 1 calc R . .
C39 C 0.30594(18) 0.4212(3) 0.12291(12) 0.0687(10) Uani 1 1 d . . .
C40 C 0.31742(17) 0.4115(3) 0.17084(12) 0.0625(9) Uani 1 1 d . . .
C41 C 0.09713(18) 0.1450(3) 0.16356(13) 0.0719(10) Uani 1 1 d . . .
H41A H 0.1213 0.1545 0.1439 0.108 Uiso 1 1 calc R . .
H41B H 0.0580 0.1627 0.1467 0.108 Uiso 1 1 calc R . .
H41C H 0.0986 0.0754 0.1730 0.108 Uiso 1 1 calc R . .
C42 C 0.0751(3) 0.2726(5) 0.31495(18) 0.120(2) Uani 1 1 d . . .
H42A H 0.0465 0.2200 0.3074 0.179 Uiso 1 1 calc R . .
H42B H 0.0568 0.3364 0.3164 0.179 Uiso 1 1 calc R . .
H42C H 0.1029 0.2585 0.3446 0.179 Uiso 1 1 calc R . .
C43 C 0.5130(2) 0.3185(5) 0.40104(19) 0.129(2) Uani 1 1 d . . .
H43A H 0.5454 0.2755 0.4026 0.193 Uiso 1 1 calc R . .
H43B H 0.5043 0.3154 0.4300 0.193 Uiso 1 1 calc R . .
H43C H 0.5222 0.3870 0.3953 0.193 Uiso 1 1 calc R . .
C44 C 0.4227(2) 0.0755(4) 0.26981(18) 0.0927(14) Uani 1 1 d . . .
H44A H 0.4620 0.0520 0.2800 0.139 Uiso 1 1 calc R . .
H44B H 0.4127 0.0954 0.2378 0.139 Uiso 1 1 calc R . .
H44C H 0.3974 0.0221 0.2731 0.139 Uiso 1 1 calc R . .
C45 C 0.2581(3) 0.6974(4) 0.10604(18) 0.127(2) Uani 1 1 d . . .
H45A H 0.2545 0.7451 0.1290 0.190 Uiso 1 1 calc R . .
H45B H 0.2213 0.6894 0.0827 0.190 Uiso 1 1 calc R . .
H45C H 0.2860 0.7218 0.0918 0.190 Uiso 1 1 calc R . .
C46 C 0.3162(2) 0.3333(4) 0.09454(15) 0.0940(15) Uani 1 1 d . . .
H46A H 0.3298 0.2761 0.1145 0.141 Uiso 1 1 calc R . .
H46B H 0.3446 0.3518 0.0798 0.141 Uiso 1 1 calc R . .
H46C H 0.2807 0.3160 0.0712 0.141 Uiso 1 1 calc R . .
C1S C 0.0000 0.9524(7) 0.2500 0.121(3) Uiso 1 2 d S . .
C2A C 0.0000 0.8360(19) 0.2500 0.150(8) Uiso 0.50 2 d SP . .
C2B C -0.0314(12) 0.855(2) 0.2241(9) 0.120(7) Uiso 0.25 1 d P . .
C3A C -0.0298(8) 0.9741(14) 0.2027(6) 0.150(6) Uiso 0.50 1 d P . .
C3B C -0.0039(7) 1.0168(12) 0.2155(6) 0.138(5) Uiso 0.50 1 d P . .
C4S C 0.0505(4) 0.4945(7) 0.0868(3) 0.159(3) Uiso 1 1 d . . .
C5A C -0.0018(7) 0.4830(11) 0.0671(5) 0.137(4) Uiso 0.50 1 d P . .
C6A C 0.0729(8) 0.4217(12) 0.1252(6) 0.151(5) Uiso 0.50 1 d P . .
C7A C 0.0838(9) 0.5614(14) 0.0716(7) 0.161(6) Uiso 0.50 1 d P . .
C5B C 0.1289(9) 0.5169(14) 0.1078(7) 0.182(7) Uiso 0.50 1 d P . .
C6B C 0.0421(7) 0.5544(11) 0.0514(5) 0.133(4) Uiso 0.50 1 d P . .
C7B C 0.0238(10) 0.4359(18) 0.1063(8) 0.197(7) Uiso 0.50 1 d P . .
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'
N N 0.0061 0.0033 '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
C8 P C1 101.12(15) . . y
C14 P C1 102.70(15) . . y
C14 P C8 99.89(15) . . y
C1 P O1 74.42(12) . . y
C8 P O1 175.53(13) . . y
C14 P O1 80.98(12) . . y
C7 O1 P 102.2(2) . . y
C2 C1 C6 116.6(3) . . ?
C2 C1 P 120.8(3) . . ?
C6 C1 P 122.5(2) . . ?
C3 C2 C1 122.6(4) . . ?
C4 C3 C2 120.2(4) . . ?
C3 C4 C5 119.2(4) . . ?
C4 C5 C6 121.7(4) . . ?
C5 C6 C1 119.6(3) . . ?
C5 C6 C7 117.8(3) . . ?
C1 C6 C7 122.6(3) . . ?
O1 C7 O2 124.6(3) . . ?
O1 C7 C6 118.2(3) . . ?
O2 C7 C6 117.2(3) . . ?
C9 C8 C13 117.0(3) . . ?
C9 C8 P 126.1(3) . . ?
C13 C8 P 116.9(3) . . ?
C10 C9 C8 121.3(4) . . ?
C11 C10 C9 121.0(4) . . ?
C10 C11 C12 119.5(4) . . ?
C11 C12 C13 119.9(4) . . ?
C12 C13 C8 121.3(4) . . ?
C15 C14 C19 117.3(3) . . ?
C15 C14 P 124.7(3) . . ?
C19 C14 P 117.9(3) . . ?
C14 C15 C16 121.4(4) . . ?
C17 C16 C15 120.3(4) . . ?
C16 C17 C18 119.3(4) . . ?
C17 C18 C19 120.9(4) . . ?
C18 C19 C14 120.7(4) . . ?
C26 N C34 110.3(3) . . ?
C26 N C27 110.6(3) . . ?
C34 N C27 112.7(3) . . ?
O3 C20 C21 124.1(3) . . ?
O3 C20 C25 115.5(3) . . ?
C21 C20 C25 120.4(3) . . ?
C22 C21 C20 117.5(3) . . ?
C22 C21 C41 121.0(3) . . ?
C20 C21 C41 121.4(3) . . ?
C21 C22 C23 123.6(4) . . ?
C24 C23 C22 117.1(4) . . ?
C24 C23 C42 121.5(4) . . ?
C22 C23 C42 121.4(4) . . ?
C23 C24 C25 121.6(3) . . ?
C24 C25 C20 119.6(3) . . ?
C24 C25 C26 120.8(3) . . ?
C20 C25 C26 119.5(3) . . ?
N C26 C25 113.7(3) . . ?
C28 C27 N 112.0(3) . . ?
C29 C28 C33 119.6(4) . . ?
C29 C28 C27 120.4(3) . . ?
C33 C28 C27 120.1(3) . . ?
C30 C29 C28 121.4(4) . . ?
C29 C30 C31 117.5(4) . . ?
C29 C30 C43 120.8(5) . . ?
C31 C30 C43 121.7(5) . . ?
C30 C31 C32 123.2(4) . . ?
C33 C32 C31 117.5(4) . . ?
C33 C32 C44 122.0(3) . . ?
C31 C32 C44 120.5(4) . . ?
O4 C33 C32 123.3(3) . . ?
O4 C33 C28 116.0(3) . . ?
C32 C33 C28 120.6(3) . . ?
C35 C34 N 111.7(3) . . ?
C36 C35 C40 119.6(3) . . ?
C36 C35 C34 122.3(3) . . ?
C40 C35 C34 118.1(3) . . ?
C35 C36 C37 120.8(4) . . ?
C38 C37 C36 117.9(4) . . ?
C38 C37 C45 121.1(4) . . ?
C36 C37 C45 121.1(4) . . ?
C37 C38 C39 123.5(4) . . ?
C38 C39 C40 117.1(4) . . ?
C38 C39 C46 122.7(4) . . ?
C40 C39 C46 120.2(4) . . ?
O5 C40 C35 116.1(3) . . ?
O5 C40 C39 122.8(3) . . ?
C35 C40 C39 121.1(4) . . ?
C3B C1S C3B 100.2(16) . 2 ?
C3B C1S C3A 123.6(13) . 2 ?
C3B C1S C3A 35.7(8) 2 2 ?
C3B C1S C3A 35.7(8) . . ?
C3B C1S C3A 123.6(13) 2 . ?
C3A C1S C3A 156.7(17) 2 . ?
C3B C1S C2A 129.9(8) . . ?
C3B C1S C2A 129.9(8) 2 . ?
C3A C1S C2A 101.6(9) 2 . ?
C3A C1S C2A 101.6(9) . . ?
C3B C1S C2B 102.9(12) . . ?
C3B C1S C2B 145.2(12) 2 . ?
C3A C1S C2B 133.4(14) 2 . ?
C3A C1S C2B 69.0(12) . . ?
C2A C1S C2B 35.4(10) . . ?
C3B C1S C2B 145.2(12) . 2 ?
C3B C1S C2B 102.9(12) 2 2 ?
C3A C1S C2B 69.0(12) 2 2 ?
C3A C1S C2B 133.4(14) . 2 ?
C2A C1S C2B 35.4(10) . 2 ?
C2B C1S C2B 71(2) . 2 ?
C2B C2A C2B 149(5) . 2 ?
C2B C2A C1S 74(3) . . ?
C2B C2A C1S 74(3) 2 . ?
C2A C2B C1S 70(3) . . ?
C2A C2B C3A 117(3) . . ?
C1S C2B C3A 51.2(10) . . ?
C2A C2B C2B 16(3) . 2 ?
C1S C2B C2B 54.6(10) . 2 ?
C3A C2B C2B 102.5(13) . 2 ?
C3B C3A C1S 66.1(17) . . ?
C3B C3A C2B 123(2) . . ?
C1S C3A C2B 59.8(12) . . ?
C3A C3B C1S 78.2(18) . . ?
C3A C3B C3B 107(2) . 2 ?
C1S C3B C3B 39.9(8) . 2 ?
C5A C4S C7B 63.4(12) . . ?
C5A C4S C6B 78.2(12) . . ?
C7B C4S C6B 141.6(16) . . ?
C5A C4S C7A 122.9(14) . . ?
C7B C4S C7A 172.4(17) . . ?
C6B C4S C7A 44.7(9) . . ?
>C5A C4S C6A 112.2(12) . . ?
C7B C4S C6A 49.9(11) . . ?
C6B C4S C6A 166.7(13) . . ?
C7A C4S C6A 124.7(14) . . ?
C5A C4S C5B 171.7(12) . . ?
C7B C4S C5B 124.2(15) . . ?
C6B C4S C5B 94.2(11) . . ?
C7A C4S C5B 49.9(9) . . ?
C6A C4S C5B 74.8(10) . . ?
C4S C5A C7B 59.3(12) . . ?
C4S C5A C6B 52.5(9) . . ?
C7B C5A C6B 111.8(16) . . ?
C7B C6A C4S 55.6(14) . . ?
C7B C6A C5B 116.0(18) . . ?
C4S C6A C5B 60.8(9) . . ?
C6B C7A C4S 63.8(14) . . ?
C6B C7A C5B 145(2) . . ?
C4S C7A C5B 82.5(14) . . ?
C7A C5B C4S 47.6(10) . . ?
C7A C5B C6A 92.0(13) . . ?
C4S C5B C6A 44.5(7) . . ?
C7A C6B C4S 71.5(14) . . ?
C7A C6B C5A 120.7(18) . . ?
C4S C6B C5A 49.3(8) . . ?
C6A C7B C4S 74.5(17) . . ?
C6A C7B C5A 130(2) . . ?
C4S C7B C5A 57.3(12) . . ?
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
P C1 1.849(4) . y
P C8 1.842(3) . y
P C14 1.831(3) . y
P O1 2.729(3) . y
O1 C7 1.243(4) . y
O2 C7 1.267(4) . y
C1 C2 1.402(5) . ?
C1 C6 1.411(5) . ?
C2 C3 1.369(5) . ?
C3 C4 1.366(6) . ?
C4 C5 1.378(5) . ?
C5 C6 1.388(5) . ?
C6 C7 1.508(5) . ?
C8 C9 1.386(5) . ?
C8 C13 1.392(5) . ?
C9 C10 1.377(6) . ?
C10 C11 1.357(7) . ?
C11 C12 1.373(6) . ?
C12 C13 1.388(6) . ?
C14 C15 1.378(5) . ?
C14 C19 1.394(5) . ?
C15 C16 1.390(5) . ?
C16 C17 1.362(6) . ?
C17 C18 1.367(6) . ?
C18 C19 1.382(6) . ?
O3 C20 1.373(4) . ?
O4 C33 1.379(4) . ?
O5 C40 1.366(4) . ?
N C26 1.499(4) . ?
N C34 1.504(4) . ?
N C27 1.512(4) . ?
C20 C21 1.391(5) . ?
C20 C25 1.397(5) . ?
C21 C22 1.380(5) . ?
C21 C41 1.506(5) . ?
C22 C23 1.395(5) . ?
C23 C24 1.376(5) . ?
C23 C42 1.518(6) . ?
C24 C25 1.384(5) . ?
C25 C26 1.503(5) . ?
C27 C28 1.503(5) . ?
C28 C29 1.385(5) . ?
C28 C33 1.398(5) . ?
C29 C30 1.379(6) . ?
C30 C31 1.386(6) . ?
C30 C43 1.521(6) . ?
C31 C32 1.394(5) . ?
C32 C33 1.382(5) . ?
C32 C44 1.504(6) . ?
C34 C35 1.500(5) . ?
C35 C36 1.373(5) . ?
C35 C40 1.392(5) . ?
C36 C37 1.392(5) . ?
C37 C38 1.377(6) . ?
C37 C45 1.521(6) . ?
C38 C39 1.377(6) . ?
C39 C40 1.394(5) . ?
C39 C46 1.507(6) . ?
C1S C3B 1.326(15) . ?
C1S C3B 1.326(15) 2 ?
C1S C3A 1.420(17) 2 ?
C1S C3A 1.420(17) . ?
C1S C2A 1.54(2) . ?
C1S C2B 1.57(3) . ?
C1S C2B 1.57(3) 2 ?
C2A C2B 0.95(3) . ?
C2A C2B 0.95(3) 2 ?
C2B C3A 1.70(3) . ?
C2B C2B 1.82(6) 2 ?
C3A C3B 0.846(19) . ?
C3B C3B 2.03(3) 2 ?
C4S C5A 1.237(15) . ?
C4S C7B 1.26(2) . ?
C4S C6B 1.295(15) . ?
C4S C7A 1.369(18) . ?
C4S C6A 1.476(18) . ?
C4S C5B 1.84(2) . ?
C5A C7B 1.31(2) . ?
C5A C6B 1.60(2) . ?
C6A C7B 1.17(2) . ?
C6A C5B 2.03(2) . ?
C7A C6B 1.016(19) . ?
C7A C5B 1.42(2) . ?
