#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:21:20 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179748 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/44/7004474.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_7004474
loop_
_publ_author_name
'Chandrasekhar, Vadapalli'
'Sasikumar, Palani'
_publ_section_title
;
 First example of a molecular Ce(iii) phosphonate: synthesis,
 structural characterization and catalytic activity of
 [Ce2{Ph3CPO2(OEt)}4(NO3)2(H2O)4], structural diversity of Ph3CPO3H2
;
_journal_issue                   45
_journal_name_full               'Dalton Transactions'
_journal_page_first              6475
_journal_page_last               6480
_journal_paper_doi               10.1039/b807801g
_journal_year                    2008
_chemical_formula_moiety         '3(C19 H17 O3 P1), C H2 Cl2'
_chemical_formula_sum            'C19.33 H17.67 Cl0.67 O3 P'
_chemical_formula_weight         352.60
_chemical_name_common            'phosphonic acid'
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                113.7143(12)
_cell_angle_beta                 95.8743(11)
_cell_angle_gamma                115.6880(10)
_cell_formula_units_Z            6
_cell_length_a                   14.2208(10)
_cell_length_b                   15.0596(10)
_cell_length_c                   15.4041(10)
_cell_measurement_reflns_used    4202
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.17
_cell_measurement_theta_min      2.62
_cell_volume                     2564.3(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0575
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14501
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    0.279
_exptl_absorpt_correction_T_max  0.9753
_exptl_absorpt_correction_T_min  0.9593
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         9856
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0519
_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)+(0.0708P)²+1.0736P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1280
_refine_ls_wR_factor_ref         0.1371
_reflns_number_gt                8005
_reflns_number_total             9856
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b807801g.txt
_cod_data_source_block           1a
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7004474
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 0.88865(5) 0.36261(5) 0.61066(4) 0.01399(15) Uani 1 1 d . . .
P2 P 0.76595(5) 0.35594(5) 0.31344(4) 0.01266(14) Uani 1 1 d . . .
P3 P 0.09788(5) 0.32747(5) 0.39334(5) 0.01560(15) Uani 1 1 d . . .
O1 O 1.00001(13) 0.37798(13) 0.60810(12) 0.0172(4) Uani 1 1 d . . .
O2 O 0.80258(13) 0.29410(14) 0.50378(12) 0.0188(4) Uani 1 1 d . . .
H2 H 0.8244 0.3277 0.4726 0.028 Uiso 1 1 calc R . .
O3 O 0.89785(14) 0.47838(13) 0.66981(12) 0.0196(4) Uani 1 1 d . . .
H3 H 0.9224 0.5164 0.6427 0.029 Uiso 1 1 calc R . .
O4 O 0.85857(13) 0.35501(13) 0.36962(12) 0.0158(3) Uani 1 1 d . . .
O5 O 0.80775(13) 0.44933(13) 0.28367(12) 0.0170(4) Uani 1 1 d . . .
H5 H 0.8461 0.5119 0.3346 0.026 Uiso 1 1 calc R . .
O6 O 0.69386(13) 0.37381(14) 0.38071(12) 0.0175(4) Uani 1 1 d . . .
H6 H 0.7323 0.4346 0.4333 0.026 Uiso 1 1 calc R . .
O7 O 0.17460(13) 0.45320(14) 0.43576(12) 0.0189(4) Uani 1 1 d . . .
O8 O -0.01220(14) 0.28495(14) 0.31762(13) 0.0239(4) Uani 1 1 d . . .
H8 H -0.0419 0.3185 0.3462 0.036 Uiso 1 1 calc R . .
O9 O 0.07888(15) 0.29559(15) 0.47630(13) 0.0247(4) Uani 1 1 d . . .
H9 H 0.0514 0.3285 0.5102 0.037 Uiso 1 1 calc R . .
C1 C 0.83026(18) 0.28111(19) 0.67447(17) 0.0146(5) Uani 1 1 d . . .
C2 C 0.92627(18) 0.3232(2) 0.76598(17) 0.0144(5) Uani 1 1 d . . .
C3 C 0.9388(2) 0.2474(2) 0.78820(19) 0.0195(5) Uani 1 1 d . . .
H92 H 0.8929 0.1697 0.7441 0.023 Uiso 1 1 calc R . .
C4 C 1.0190(2) 0.2864(2) 0.87556(19) 0.0227(6) Uani 1 1 d . . .
H4 H 1.0263 0.2347 0.8896 0.027 Uiso 1 1 calc R . .
C5 C 1.0881(2) 0.4016(2) 0.94176(19) 0.0227(6) Uani 1 1 d . . .
H93 H 1.1417 0.4277 1.0004 0.027 Uiso 1 1 calc R . .
C6 C 1.0768(2) 0.4780(2) 0.92004(18) 0.0211(5) Uani 1 1 d . . .
H61 H 1.1235 0.5557 0.9638 0.025 Uiso 1 1 calc R . .
C7 C 0.99609(19) 0.4387(2) 0.83318(18) 0.0173(5) Uani 1 1 d . . .
H7 H 0.9885 0.4906 0.8197 0.021 Uiso 1 1 calc R . .
C8 C 0.74183(19) 0.30358(19) 0.71292(18) 0.0156(5) Uani 1 1 d . . .
C9 C 0.73989(19) 0.3229(2) 0.80913(19) 0.0193(5) Uani 1 1 d . . .
H91 H 0.7924 0.3227 0.8502 0.023 Uiso 1 1 calc R . .
C10 C 0.6608(2) 0.3426(2) 0.8447(2) 0.0227(6) Uani 1 1 d . . .
H10 H 0.6614 0.3560 0.9093 0.027 Uiso 1 1 calc R . .
C11 C 0.5816(2) 0.3422(2) 0.7848(2) 0.0231(6) Uani 1 1 d . . .
H11 H 0.5290 0.3558 0.8086 0.028 Uiso 1 1 calc R . .
C12 C 0.5813(2) 0.3215(2) 0.6885(2) 0.0234(6) Uani 1 1 d . . .
H12 H 0.5278 0.3205 0.6474 0.028 Uiso 1 1 calc R . .
C13 C 0.6605(2) 0.3020(2) 0.65283(19) 0.0209(5) Uani 1 1 d . . .
H13 H 0.6590 0.2878 0.5879 0.025 Uiso 1 1 calc R . .
C14 C 0.78133(19) 0.15401(19) 0.59807(17) 0.0151(5) Uani 1 1 d . . .
C15 C 0.6740(2) 0.0716(2) 0.57852(19) 0.0212(5) Uani 1 1 d . . .
H15 H 0.6282 0.0934 0.6081 0.025 Uiso 1 1 calc R . .
C16 C 0.6340(2) -0.0427(2) 0.5156(2) 0.0280(6) Uani 1 1 d . . .
H16 H 0.5622 -0.0968 0.5043 0.034 Uiso 1 1 calc R . .
C17 C 0.7000(2) -0.0767(2) 0.4695(2) 0.0262(6) Uani 1 1 d . . .
H17 H 0.6733 -0.1534 0.4277 0.031 Uiso 1 1 calc R . .
C18 C 0.8062(2) 0.0047(2) 0.48638(19) 0.0227(6) Uani 1 1 d . . .
H18 H 0.8509 -0.0171 0.4548 0.027 Uiso 1 1 calc R . .
C19 C 0.8465(2) 0.1191(2) 0.55042(19) 0.0197(5) Uani 1 1 d . . .
H19 H 0.9182 0.1731 0.5615 0.024 Uiso 1 1 calc R . .
C20 C 0.67151(18) 0.22185(19) 0.19455(17) 0.0139(5) Uani 1 1 d . . .
C21 C 0.59081(18) 0.23941(19) 0.13774(18) 0.0161(5) Uani 1 1 d . . .
C22 C 0.52801(19) 0.2803(2) 0.18434(19) 0.0215(5) Uani 1 1 d . . .
H22 H 0.5363 0.2992 0.2512 0.026 Uiso 1 1 calc R . .
C23 C 0.4537(2) 0.2934(2) 0.1333(2) 0.0259(6) Uani 1 1 d . . .
H23 H 0.4127 0.3207 0.1661 0.031 Uiso 1 1 calc R . .
C24 C 0.4398(2) 0.2662(2) 0.0337(2) 0.0250(6) Uani 1 1 d . . .
H24 H 0.3906 0.2760 -0.0005 0.030 Uiso 1 1 calc R . .
C25 C 0.5005(2) 0.2242(2) -0.01398(19) 0.0224(6) Uani 1 1 d . . .
H25 H 0.4909 0.2043 -0.0811 0.027 Uiso 1 1 calc R . .
C26 C 0.57573(19) 0.2114(2) 0.03755(18) 0.0184(5) Uani 1 1 d . . .
H26 H 0.6164 0.1839 0.0046 0.022 Uiso 1 1 calc R . .
C27 C 0.74001(18) 0.1882(2) 0.12975(17) 0.0146(5) Uani 1 1 d . . .
C28 C 0.8369(2) 0.2670(2) 0.1279(2) 0.0255(6) Uani 1 1 d . . .
H28 H 0.8649 0.3441 0.1689 0.031 Uiso 1 1 calc R . .
C29 C 0.8928(2) 0.2322(2) 0.0655(2) 0.0309(7) Uani 1 1 d . . .
H29 H 0.9581 0.2864 0.0660 0.037 Uiso 1 1 calc R . .
C30 C 0.8524(2) 0.1188(2) 0.0032(2) 0.0251(6) Uani 1 1 d . . .
H30 H 0.8896 0.0959 -0.0387 0.030 Uiso 1 1 calc R . .
C31 C 0.7558(2) 0.0394(2) 0.0038(2) 0.0231(6) Uani 1 1 d . . .
H31 H 0.7274 -0.0377 -0.0383 0.028 Uiso 1 1 calc R . .
C32 C 0.7006(2) 0.0737(2) 0.06691(19) 0.0191(5) Uani 1 1 d . . .
H32 H 0.6362 0.0192 0.0671 0.023 Uiso 1 1 calc R . .
C33 C 0.6123(2) 0.12883(19) 0.22301(18) 0.0172(5) Uani 1 1 d . . .
C34 C 0.6765(2) 0.1027(2) 0.27257(19) 0.0221(6) Uani 1 1 d . . .
H34 H 0.7530 0.1420 0.2884 0.027 Uiso 1 1 calc R . .
C35 C 0.6274(2) 0.0195(2) 0.2978(2) 0.0289(6) Uani 1 1 d . . .
H35 H 0.6711 0.0041 0.3316 0.035 Uiso 1 1 calc R . .
C36 C 0.5142(3) -0.0409(2) 0.2735(2) 0.0308(7) Uani 1 1 d . . .
H36 H 0.4815 -0.0964 0.2914 0.037 Uiso 1 1 calc R . .
C37 C 0.4495(2) -0.0193(2) 0.2227(2) 0.0296(7) Uani 1 1 d . . .
H37 H 0.3729 -0.0613 0.2051 0.036 Uiso 1 1 calc R . .
C38 C 0.4979(2) 0.0657(2) 0.19727(19) 0.0223(6) Uani 1 1 d . . .
H38 H 0.4534 0.0799 0.1630 0.027 Uiso 1 1 calc R . .
C39 C 0.14511(19) 0.2345(2) 0.31941(17) 0.0146(5) Uani 1 1 d . . .
C40 C 0.2609(2) 0.2689(2) 0.37895(19) 0.0181(5) Uani 1 1 d . . .
C41 C 0.3225(2) 0.3583(2) 0.4775(2) 0.0234(6) Uani 1 1 d . . .
H41 H 0.2917 0.3979 0.5133 0.028 Uiso 1 1 calc R . .
C42 C 0.4290(2) 0.3887(2) 0.5226(2) 0.0295(6) Uani 1 1 d . . .
H42 H 0.4696 0.4498 0.5877 0.035 Uiso 1 1 calc R . .
C43 C 0.4757(2) 0.3299(3) 0.4725(2) 0.0313(7) Uani 1 1 d . . .
H43 H 0.5479 0.3517 0.5028 0.038 Uiso 1 1 calc R . .
C44 C 0.4147(2) 0.2384(3) 0.3771(2) 0.0315(7) Uani 1 1 d . . .
H44 H 0.4447 0.1964 0.3437 0.038 Uiso 1 1 calc R . .
C45 C 0.3090(2) 0.2083(3) 0.3302(2) 0.0273(6) Uani 1 1 d . . .
H45 H 0.2692 0.1467 0.2652 0.033 Uiso 1 1 calc R . .
C46 C 0.15625(18) 0.2451(2) 0.22423(17) 0.0147(5) Uani 1 1 d . . .
C47 C 0.2119(2) 0.3512(2) 0.23131(19) 0.0188(5) Uani 1 1 d . . .
H47 H 0.2405 0.4166 0.2934 0.023 Uiso 1 1 calc R . .
C48 C 0.2251(2) 0.3605(2) 0.14672(19) 0.0206(5) Uani 1 1 d . . .
H48 H 0.2597 0.4319 0.1522 0.025 Uiso 1 1 calc R . .
C49 C 0.1875(2) 0.2649(2) 0.05453(19) 0.0205(5) Uani 1 1 d . . .
H49 H 0.1969 0.2715 -0.0019 0.025 Uiso 1 1 calc R . .
C50 C 0.1355(2) 0.1591(2) 0.04719(19) 0.0213(5) Uani 1 1 d . . .
H50 H 0.1112 0.0942 -0.0141 0.026 Uiso 1 1 calc R . .
C51 C 0.1197(2) 0.1498(2) 0.13142(18) 0.0182(5) Uani 1 1 d . . .
H51 H 0.0839 0.0782 0.1254 0.022 Uiso 1 1 calc R . .
C52 C 0.0532(2) 0.1143(2) 0.29367(18) 0.0179(5) Uani 1 1 d . . .
C53 C -0.0519(2) 0.0610(2) 0.22466(19) 0.0213(5) Uani 1 1 d . . .
H53 H -0.0645 0.0957 0.1904 0.026 Uiso 1 1 calc R . .
C54 C -0.1376(2) -0.0424(2) 0.20636(19) 0.0238(6) Uani 1 1 d . . .
H54 H -0.2071 -0.0761 0.1607 0.029 Uiso 1 1 calc R . .
C55 C -0.1199(2) -0.0955(2) 0.2559(2) 0.0274(6) Uani 1 1 d . . .
H55 H -0.1770 -0.1652 0.2433 0.033 Uiso 1 1 calc R . .
C56 C -0.0168(2) -0.0440(2) 0.3240(2) 0.0282(6) Uani 1 1 d . . .
H56 H -0.0046 -0.0794 0.3576 0.034 Uiso 1 1 calc R . .
C57 C 0.0692(2) 0.0600(2) 0.3432(2) 0.0225(6) Uani 1 1 d . . .
H57 H 0.1382 0.0937 0.3898 0.027 Uiso 1 1 calc R . .
C101 C 0.7071(3) 0.5551(3) 0.1802(2) 0.0329(7) Uani 1 1 d . . .
H10A H 0.6738 0.4760 0.1626 0.039 Uiso 1 1 calc R A 1
H10B H 0.7846 0.5850 0.1862 0.039 Uiso 1 1 calc R A 1
Cl2 Cl 0.63949(6) 0.56515(7) 0.08466(6) 0.0407(2) Uani 1 1 d . B .
Cl1A Cl 0.6961(4) 0.6314(5) 0.2942(4) 0.0472(7) Uani 0.60 1 d P B 1
Cl1B Cl 0.7316(7) 0.6526(8) 0.3046(7) 0.090(3) Uani 0.40 1 d P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 '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 O3 111.16(9) . . ?
O1 P1 O2 112.25(9) . . ?
O3 P1 O2 109.70(10) . . ?
O1 P1 C1 110.75(10) . . ?
O3 P1 C1 106.92(10) . . ?
O2 P1 C1 105.80(10) . . ?
O4 P2 O5 113.11(9) . . ?
O4 P2 O6 108.70(9) . . ?
O5 P2 O6 109.34(9) . . ?
O4 P2 C20 113.77(10) . . ?
O5 P2 C20 105.19(10) . . ?
O6 P2 C20 106.46(10) . . ?
O7 P3 O8 110.23(10) . . ?
O7 P3 O9 112.51(10) . . ?
O8 P3 O9 111.80(10) . . ?
O7 P3 C39 116.37(10) . . ?
O8 P3 C39 103.06(10) . . ?
O9 P3 C39 102.34(10) . . ?
P1 O2 H2 109.5 . . ?
P1 O3 H3 109.5 . . ?
P2 O5 H5 109.5 . . ?
P2 O6 H6 109.5 . . ?
P3 O8 H8 109.5 . . ?
P3 O9 H9 109.5 . . ?
C2 C1 C14 110.75(19) . . ?
C2 C1 C8 108.63(18) . . ?
C14 C1 C8 112.10(18) . . ?
C2 C1 P1 107.44(15) . . ?
C14 C1 P1 107.42(15) . . ?
C8 C1 P1 110.40(15) . . ?
C7 C2 C3 118.3(2) . . ?
C7 C2 C1 120.1(2) . . ?
C3 C2 C1 121.3(2) . . ?
C4 C3 C2 120.7(2) . . ?
C4 C3 H92 119.7 . . ?
C2 C3 H92 119.7 . . ?
C5 C4 C3 120.4(2) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 119.4(2) . . ?
C4 C5 H93 120.3 . . ?
C6 C5 H93 120.3 . . ?
C5 C6 C7 120.0(2) . . ?
C5 C6 H61 120.0 . . ?
C7 C6 H61 120.0 . . ?
C6 C7 C2 121.2(2) . . ?
C6 C7 H7 119.4 . . ?
C2 C7 H7 119.4 . . ?
C13 C8 C9 117.8(2) . . ?
C13 C8 C1 121.8(2) . . ?
C9 C8 C1 120.4(2) . . ?
C10 C9 C8 121.2(2) . . ?
C10 C9 H91 119.4 . . ?
C8 C9 H91 119.4 . . ?
C11 C10 C9 120.3(2) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 119.2(2) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C11 C12 C13 120.6(2) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C8 C13 C12 120.9(2) . . ?
C8 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C15 C14 C19 118.1(2) . . ?
C15 C14 C1 121.6(2) . . ?
C19 C14 C1 120.2(2) . . ?
C14 C15 C16 121.0(2) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C17 C16 C15 120.4(2) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 119.2(2) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
C17 C18 C19 120.2(2) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C14 C19 C18 121.1(2) . . ?
C14 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C21 C20 C33 113.31(18) . . ?
C21 C20 C27 110.51(18) . . ?
C33 C20 C27 107.95(18) . . ?
C21 C20 P2 108.53(15) . . ?
C33 C20 P2 106.86(15) . . ?
C27 C20 P2 109.58(15) . . ?
C26 C21 C22 117.7(2) . . ?
C26 C21 C20 121.2(2) . . ?
C22 C21 C20 121.1(2) . . ?
C23 C22 C21 121.4(2) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C22 C23 C24 120.5(2) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C25 C24 C23 118.8(2) . . ?
C25 C24 H24 120.6 . . ?
C23 C24 H24 120.6 . . ?
C24 C25 C26 120.7(2) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C21 C26 C25 120.9(2) . . ?
C21 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C28 C27 C32 117.6(2) . . ?
C28 C27 C20 123.3(2) . . ?
C32 C27 C20 119.0(2) . . ?
C27 C28 C29 121.0(2) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 H28 119.5 . . ?
C30 C29 C28 120.7(2) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C31 119.0(2) . . ?
C29 C30 H30 120.5 . . ?
C31 C30 H30 120.5 . . ?
C30 C31 C32 120.5(2) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C31 C32 C27 121.2(2) . . ?
C31 C32 H32 119.4 . . ?
C27 C32 H32 119.4 . . ?
C38 C33 C34 118.1(2) . . ?
C38 C33 C20 123.0(2) . . ?
C34 C33 C20 118.8(2) . . ?
C35 C34 C33 120.9(2) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C36 C35 C34 120.4(3) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C37 C36 C35 119.9(2) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C37 C38 120.5(2) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C33 C38 C37 120.2(3) . . ?
C33 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C40 C39 C52 112.72(19) . . ?
C40 C39 C46 106.26(18) . . ?
C52 C39 C46 112.73(19) . . ?
C40 C39 P3 112.01(16) . . ?
C52 C39 P3 103.43(15) . . ?
C46 C39 P3 109.79(15) . . ?
C41 C40 C45 117.3(2) . . ?
C41 C40 C39 124.6(2) . . ?
C45 C40 C39 118.1(2) . . ?
C42 C41 C40 120.8(3) . . ?
C42 C41 H41 119.6 . . ?
C40 C41 H41 119.6 . . ?
C43 C42 C41 120.9(3) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C44 C43 C42 119.2(2) . . ?
C44 C43 H43 120.4 . . ?
C42 C43 H43 120.4 . . ?
C43 C44 C45 120.6(3) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 H44 119.7 . . ?
C44 C45 C40 121.1(3) . . ?
C44 C45 H45 119.5 . . ?
C40 C45 H45 119.5 . . ?
C51 C46 C47 117.9(2) . . ?
C51 C46 C39 121.0(2) . . ?
C47 C46 C39 120.8(2) . . ?
C48 C47 C46 120.7(2) . . ?
C48 C47 H47 119.7 . . ?
C46 C47 H47 119.7 . . ?
C49 C48 C47 120.7(2) . . ?
C49 C48 H48 119.6 . . ?
C47 C48 H48 119.6 . . ?
C48 C49 C50 119.1(2) . . ?
C48 C49 H49 120.4 . . ?
C50 C49 H49 120.4 . . ?
C49 C50 C51 120.0(2) . . ?
C49 C50 H50 120.0 . . ?
C51 C50 H50 120.0 . . ?
C46 C51 C50 121.4(2) . . ?
C46 C51 H51 119.3 . . ?
C50 C51 H51 119.3 . . ?
C57 C52 C53 117.9(2) . . ?
C57 C52 C39 121.7(2) . . ?
C53 C52 C39 120.3(2) . . ?
C54 C53 C52 121.2(2) . . ?
C54 C53 H53 119.4 . . ?
C52 C53 H53 119.4 . . ?
C55 C54 C53 120.1(3) . . ?
C55 C54 H54 120.0 . . ?
C53 C54 H54 120.0 . . ?
C56 C55 C54 119.3(2) . . ?
C56 C55 H55 120.4 . . ?
C54 C55 H55 120.4 . . ?
C55 C56 C57 120.9(3) . . ?
C55 C56 H56 119.6 . . ?
C57 C56 H56 119.6 . . ?
C52 C57 C56 120.6(3) . . ?
C52 C57 H57 119.7 . . ?
C56 C57 H57 119.7 . . ?
Cl1A C101 Cl1B 14.1(4) . . ?
Cl1A C101 Cl2 109.9(2) . . ?
Cl1B C101 Cl2 115.6(3) . . ?
Cl1A C101 H10A 109.7 . . ?
Cl1B C101 H10A 116.8 . . ?
Cl2 C101 H10A 109.7 . . ?
Cl1A C101 H10B 109.7 . . ?
Cl1B C101 H10B 95.6 . . ?
Cl2 C101 H10B 109.7 . . ?
H10A C101 H10B 108.2 . . ?
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 1.5050(17) . ?
P1 O3 1.5450(17) . ?
P1 O2 1.5490(17) . ?
P1 C1 1.848(2) . ?
P2 O4 1.5088(17) . ?
P2 O5 1.5464(16) . ?
P2 O6 1.5587(16) . ?
P2 C20 1.846(2) . ?
P3 O7 1.5068(18) . ?
P3 O8 1.5419(18) . ?
P3 O9 1.5454(18) . ?
P3 C39 1.843(2) . ?
O2 H2 0.8200 . ?
O3 H3 0.8200 . ?
O5 H5 0.8200 . ?
O6 H6 0.8200 . ?
O8 H8 0.8200 . ?
O9 H9 0.8200 . ?
C1 C2 1.546(3) . ?
C1 C14 1.549(3) . ?
C1 C8 1.552(3) . ?
C2 C7 1.388(3) . ?
C2 C3 1.390(3) . ?
C3 C4 1.388(3) . ?
C3 H92 0.9300 . ?
C4 C5 1.382(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.384(4) . ?
C5 H93 0.9300 . ?
C6 C7 1.385(3) . ?
C6 H61 0.9300 . ?
C7 H7 0.9300 . ?
C8 C13 1.391(3) . ?
C8 C9 1.396(3) . ?
C9 C10 1.392(3) . ?
C9 H91 0.9300 . ?
C10 C11 1.379(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.386(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.392(3) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.386(3) . ?
C14 C19 1.387(3) . ?
C15 C16 1.387(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.381(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.382(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.389(3) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.548(3) . ?
C20 C33 1.553(3) . ?
C20 C27 1.556(3) . ?
C21 C26 1.392(3) . ?
C21 C22 1.395(3) . ?
C22 C23 1.381(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.388(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.383(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.393(3) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.387(3) . ?
C27 C32 1.390(3) . ?
C28 C29 1.394(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.374(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.381(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.390(3) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C38 1.390(3) . ?
C33 C34 1.408(4) . ?
C34 C35 1.377(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.376(4) . ?
C35 H35 0.9300 . ?
C36 C37 1.372(4) . ?
C36 H36 0.9300 . ?
C37 C38 1.400(4) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 C40 1.546(3) . ?
C39 C52 1.552(3) . ?
C39 C46 1.553(3) . ?
C40 C41 1.395(4) . ?
C40 C45 1.400(3) . ?
C41 C42 1.383(4) . ?
C41 H41 0.9300 . ?
C42 C43 1.374(4) . ?
C42 H42 0.9300 . ?
C43 C44 1.373(4) . ?
C43 H43 0.9300 . ?
C44 C45 1.381(4) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 C51 1.387(3) . ?
C46 C47 1.392(3) . ?
C47 C48 1.388(3) . ?
C47 H47 0.9300 . ?
C48 C49 1.381(4) . ?
C48 H48 0.9300 . ?
C49 C50 1.383(4) . ?
C49 H49 0.9300 . ?
C50 C51 1.390(3) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C52 C57 1.389(3) . ?
C52 C53 1.399(3) . ?
C53 C54 1.386(4) . ?
C53 H53 0.9300 . ?
C54 C55 1.383(4) . ?
C54 H54 0.9300 . ?
C55 C56 1.377(4) . ?
C55 H55 0.9300 . ?
C56 C57 1.389(4) . ?
C56 H56 0.9300 . ?
C57 H57 0.9300 . ?
C101 Cl1A 1.738(5) . ?
C101 Cl1B 1.763(9) . ?
C101 Cl2 1.769(3) . ?
C101 H10A 0.9700 . ?
C101 H10B 0.9700 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3 O7 0.82 2.06 2.587(2) 122.1 2_666
O3 H3 O8 0.82 2.45 3.121(2) 139.4 2_666
O5 H5 O1 0.82 1.90 2.536(2) 134.0 2_766
O6 H6 O7 0.82 1.86 2.655(2) 164.0 2_666
O8 H8 O4 0.82 1.75 2.537(2) 161.0 1_455
O9 H9 O1 0.82 1.78 2.562(2) 159.8 1_455
O2 H2 O4 0.82 1.85 2.641(2) 160.8 .
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
O1 P1 C1 C2 40.26(18) . . . . ?
O3 P1 C1 C2 -80.98(16) . . . . ?
O2 P1 C1 C2 162.13(15) . . . . ?
O1 P1 C1 C14 -78.93(17) . . . . ?
O3 P1 C1 C14 159.82(15) . . . . ?
O2 P1 C1 C14 42.94(17) . . . . ?
O1 P1 C1 C8 158.56(15) . . . . ?
O3 P1 C1 C8 37.32(18) . . . . ?
O2 P1 C1 C8 -79.57(17) . . . . ?
C14 C1 C2 C7 167.0(2) . . . . ?
C8 C1 C2 C7 -69.5(3) . . . . ?
P1 C1 C2 C7 50.0(2) . . . . ?
C14 C1 C2 C3 -18.9(3) . . . . ?
C8 C1 C2 C3 104.6(2) . . . . ?
P1 C1 C2 C3 -135.97(19) . . . . ?
C7 C2 C3 C4 0.1(3) . . . . ?
C1 C2 C3 C4 -174.0(2) . . . . ?
C2 C3 C4 C5 -0.2(4) . . . . ?
C3 C4 C5 C6 -0.2(4) . . . . ?
C4 C5 C6 C7 0.7(4) . . . . ?
C5 C6 C7 C2 -0.8(4) . . . . ?
C3 C2 C7 C6 0.4(3) . . . . ?
C1 C2 C7 C6 174.6(2) . . . . ?
C2 C1 C8 C13 163.4(2) . . . . ?
C14 C1 C8 C13 -73.9(3) . . . . ?
P1 C1 C8 C13 45.8(3) . . . . ?
C2 C1 C8 C9 -18.5(3) . . . . ?
C14 C1 C8 C9 104.2(2) . . . . ?
P1 C1 C8 C9 -136.05(19) . . . . ?
C13 C8 C9 C10 -1.4(3) . . . . ?
C1 C8 C9 C10 -179.6(2) . . . . ?
C8 C9 C10 C11 0.6(4) . . . . ?
C9 C10 C11 C12 0.4(4) . . . . ?
C10 C11 C12 C13 -0.5(4) . . . . ?
C9 C8 C13 C12 1.3(3) . . . . ?
C1 C8 C13 C12 179.5(2) . . . . ?
C11 C12 C13 C8 -0.3(4) . . . . ?
C2 C1 C14 C15 114.2(2) . . . . ?
C8 C1 C14 C15 -7.3(3) . . . . ?
P1 C1 C14 C15 -128.7(2) . . . . ?
C2 C1 C14 C19 -62.9(3) . . . . ?
C8 C1 C14 C19 175.6(2) . . . . ?
P1 C1 C14 C19 54.2(2) . . . . ?
C19 C14 C15 C16 1.9(4) . . . . ?
C1 C14 C15 C16 -175.2(2) . . . . ?
C14 C15 C16 C17 -1.1(4) . . . . ?
C15 C16 C17 C18 -0.5(4) . . . . ?
C16 C17 C18 C19 1.2(4) . . . . ?
C15 C14 C19 C18 -1.1(4) . . . . ?
C1 C14 C19 C18 176.0(2) . . . . ?
C17 C18 C19 C14 -0.4(4) . . . . ?
O4 P2 C20 C21 -172.36(14) . . . . ?
O5 P2 C20 C21 -48.03(16) . . . . ?
O6 P2 C20 C21 67.94(16) . . . . ?
O4 P2 C20 C33 65.12(17) . . . . ?
O5 P2 C20 C33 -170.55(14) . . . . ?
O6 P2 C20 C33 -54.58(17) . . . . ?
O4 P2 C20 C27 -51.60(18) . . . . ?
O5 P2 C20 C27 72.73(17) . . . . ?
O6 P2 C20 C27 -171.30(14) . . . . ?
C33 C20 C21 C26 -113.1(2) . . . . ?
C27 C20 C21 C26 8.2(3) . . . . ?
P2 C20 C21 C26 128.4(2) . . . . ?
C33 C20 C21 C22 64.8(3) . . . . ?
C27 C20 C21 C22 -173.9(2) . . . . ?
P2 C20 C21 C22 -53.7(2) . . . . ?
C26 C21 C22 C23 -0.3(4) . . . . ?
C20 C21 C22 C23 -178.3(2) . . . . ?
C21 C22 C23 C24 -0.2(4) . . . . ?
C22 C23 C24 C25 0.9(4) . . . . ?
C23 C24 C25 C26 -1.2(4) . . . . ?
C22 C21 C26 C25 0.1(3) . . . . ?
C20 C21 C26 C25 178.0(2) . . . . ?
C24 C25 C26 C21 0.7(4) . . . . ?
C21 C20 C27 C28 85.1(3) . . . . ?
C33 C20 C27 C28 -150.5(2) . . . . ?
P2 C20 C27 C28 -34.5(3) . . . . ?
C21 C20 C27 C32 -92.0(2) . . . . ?
C33 C20 C27 C32 32.4(3) . . . . ?
P2 C20 C27 C32 148.46(19) . . . . ?
C32 C27 C28 C29 -0.3(4) . . . . ?
C20 C27 C28 C29 -177.4(2) . . . . ?
C27 C28 C29 C30 0.8(4) . . . . ?
C28 C29 C30 C31 -0.4(4) . . . . ?
C29 C30 C31 C32 -0.4(4) . . . . ?
C30 C31 C32 C27 0.9(4) . . . . ?
C28 C27 C32 C31 -0.5(4) . . . . ?
C20 C27 C32 C31 176.7(2) . . . . ?
C21 C20 C33 C38 1.7(3) . . . . ?
C27 C20 C33 C38 -121.0(2) . . . . ?
P2 C20 C33 C38 121.2(2) . . . . ?
C21 C20 C33 C34 178.3(2) . . . . ?
C27 C20 C33 C34 55.6(3) . . . . ?
P2 C20 C33 C34 -62.2(2) . . . . ?
C38 C33 C34 C35 -2.2(4) . . . . ?
C20 C33 C34 C35 -178.9(2) . . . . ?
C33 C34 C35 C36 1.1(4) . . . . ?
C34 C35 C36 C37 0.7(4) . . . . ?
C35 C36 C37 C38 -1.4(4) . . . . ?
C34 C33 C38 C37 1.6(4) . . . . ?
C20 C33 C38 C37 178.2(2) . . . . ?
C36 C37 C38 C33 0.2(4) . . . . ?
O7 P3 C39 C40 54.63(19) . . . . ?
O8 P3 C39 C40 175.38(16) . . . . ?
O9 P3 C39 C40 -68.45(17) . . . . ?
O7 P3 C39 C52 176.29(14) . . . . ?
O8 P3 C39 C52 -62.96(17) . . . . ?
O9 P3 C39 C52 53.21(17) . . . . ?
O7 P3 C39 C46 -63.17(18) . . . . ?
O8 P3 C39 C46 57.58(17) . . . . ?
O9 P3 C39 C46 173.75(15) . . . . ?
C52 C39 C40 C41 -115.2(3) . . . . ?
C46 C39 C40 C41 120.8(2) . . . . ?
P3 C39 C40 C41 0.9(3) . . . . ?
C52 C39 C40 C45 66.5(3) . . . . ?
C46 C39 C40 C45 -57.5(3) . . . . ?
P3 C39 C40 C45 -177.35(19) . . . . ?
C45 C40 C41 C42 3.2(4) . . . . ?
C39 C40 C41 C42 -175.1(2) . . . . ?
C40 C41 C42 C43 -1.7(4) . . . . ?
C41 C42 C43 C44 -1.2(4) . . . . ?
C42 C43 C44 C45 2.5(4) . . . . ?
C43 C44 C45 C40 -0.9(4) . . . . ?
C41 C40 C45 C44 -1.9(4) . . . . ?
C39 C40 C45 C44 176.5(2) . . . . ?
C40 C39 C46 C51 101.2(2) . . . . ?
C52 C39 C46 C51 -22.7(3) . . . . ?
P3 C39 C46 C51 -137.5(2) . . . . ?
C40 C39 C46 C47 -73.1(3) . . . . ?
C52 C39 C46 C47 162.9(2) . . . . ?
P3 C39 C46 C47 48.2(3) . . . . ?
C51 C46 C47 C48 3.2(3) . . . . ?
C39 C46 C47 C48 177.7(2) . . . . ?
C46 C47 C48 C49 -2.7(4) . . . . ?
C47 C48 C49 C50 0.4(4) . . . . ?
C48 C49 C50 C51 1.3(4) . . . . ?
C47 C46 C51 C50 -1.5(3) . . . . ?
C39 C46 C51 C50 -176.0(2) . . . . ?
C49 C50 C51 C46 -0.8(4) . . . . ?
C40 C39 C52 C57 17.0(3) . . . . ?
C46 C39 C52 C57 137.3(2) . . . . ?
P3 C39 C52 C57 -104.2(2) . . . . ?
C40 C39 C52 C53 -168.0(2) . . . . ?
C46 C39 C52 C53 -47.7(3) . . . . ?
P3 C39 C52 C53 70.8(2) . . . . ?
C57 C52 C53 C54 0.2(4) . . . . ?
C39 C52 C53 C54 -175.0(2) . . . . ?
C52 C53 C54 C55 -0.7(4) . . . . ?
C53 C54 C55 C56 0.6(4) . . . . ?
C54 C55 C56 C57 -0.2(4) . . . . ?
C53 C52 C57 C56 0.3(4) . . . . ?
C39 C52 C57 C56 175.4(2) . . . . ?
C55 C56 C57 C52 -0.3(4) . . . . ?
