#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/77/4077794.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_4077794
loop_
_publ_author_name
'Constable, Edwin C.'
'Housecroft, Catherine E.'
'Krattinger, Bénédicte'
'Neuburger, Markus'
'Zehnder, Margareta'
_publ_section_title
;
 Annular Heterometallic Stars†
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              2565
_journal_paper_doi               10.1021/om990226e
_journal_volume                  18
_journal_year                    1999
_chemical_compound_source
;

?

;
_chemical_formula_moiety         ' C63 H33 MO3 O15 P3 * 0.5(C4 H10 O) '
_chemical_formula_sum            'C65 H38 Mo3 O15.5 P3'
_chemical_formula_weight         1447.74
_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'
_audit_creation_date             98-08-04
_audit_creation_method           CRYSTALS
_cell_angle_alpha                94.928(12)
_cell_angle_beta                 115.609(8)
_cell_angle_gamma                110.508(15)
_cell_formula_units_Z            2
_cell_length_a                   15.4869(18)
_cell_length_b                   15.7118(45)
_cell_length_c                   16.8257(11)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      45
_cell_measurement_theta_min      18
_cell_volume                     3318.7(12)
_diffrn_ambient_temperature      293
_diffrn_measurement_method       2θ/ω
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13385
_diffrn_reflns_theta_max         77.50
_diffrn_reflns_theta_min         2.10
_diffrn_standards_decay_%        22.08
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.88
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.39
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ψ scan'
_exptl_crystal_colour            ' pale-yellow '
_exptl_crystal_density_diffrn    1.45
_exptl_crystal_description       ' prism '
_exptl_crystal_F_000             1446
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.76
_refine_diff_density_min         -1.04
_refine_ls_extinction_coef       46.5(39)
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_obs   0.9908
_refine_ls_number_parameters     778
_refine_ls_number_reflns         11415
_refine_ls_R_factor_obs          0.0465
_refine_ls_shift/esd_max         0.254391
_refine_ls_structure_factor_coef F
_refine_ls_wR_factor_obs         0.0591
_reflns_limit_h_max              17
_reflns_limit_h_min              -19
_reflns_limit_k_max              19
_reflns_limit_k_min              -19
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_observed          11415
_reflns_number_total             12911
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            om990226e.cif
_cod_data_source_block           P3MO3
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3318.7(1.2)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C65 H38 Mo3 O15.5 P3 '
_cod_database_code               4077794
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_thermal_displace_type
C1 0.5371(3) -0.2401(2) -0.2161(2) 0.0572 1.0000 Uani
C2 0.6046(3) -0.1614(2) -0.2259(2) 0.0571 1.0000 Uani
C3 0.6046(3) -0.1643(2) -0.3090(2) 0.0576 1.0000 Uani
C4 0.5373(3) -0.2465(2) -0.3819(2) 0.0614 1.0000 Uani
C5 0.4690(3) -0.3254(2) -0.3724(2) 0.0622 1.0000 Uani
C6 0.4693(3) -0.3218(2) -0.2890(2) 0.0622 1.0000 Uani
MO1 0.34526(2) -0.37664(2) -0.00226(2) 0.0540 1.0000 Uani
P1 0.51980(6) -0.24593(6) 0.03717(5) 0.0523 1.0000 Uani
C101 0.2098(3) -0.4856(3) -0.0314(3) 0.0757 1.0000 Uani
O101 0.1341(3) -0.5492(2) -0.0477(3) 0.1101 1.0000 Uani
C102 0.3279(3) -0.4294(3) -0.1270(3) 0.0733 1.0000 Uani
O102 0.3203(3) -0.4577(3) -0.1955(2) 0.1033 1.0000 Uani
C103 0.4222(3) -0.4579(3) 0.0519(3) 0.0701 1.0000 Uani
O103 0.4615(3) -0.5055(3) 0.0813(3) 0.1013 1.0000 Uani
C104 0.3693(3) -0.3202(3) 0.1222(3) 0.0688 1.0000 Uani
O104 0.3851(3) -0.2876(3) 0.1934(2) 0.0981 1.0000 Uani
C105 0.2592(4) -0.3045(3) -0.0615(3) 0.0895 1.0000 Uani
O105 0.2078(4) -0.2671(3) -0.0959(3) 0.1401 1.0000 Uani
C11 0.5372(3) -0.2372(3) -0.0591(2) 0.0622 1.0000 Uani
C12 0.5374(3) -0.2377(2) -0.1304(2) 0.0599 1.0000 Uani
C121 0.6335(2) -0.2647(2) 0.1148(2) 0.0563 1.0000 Uani
C122 0.6457(3) -0.2707(4) 0.2008(3) 0.0754 1.0000 Uani
C123 0.7247(4) -0.2916(4) 0.2603(3) 0.0871 1.0000 Uani
C124 0.7917(4) -0.3076(4) 0.2354(3) 0.0844 1.0000 Uani
C125 0.7817(4) -0.3010(4) 0.1525(4) 0.0880 1.0000 Uani
C126 0.7022(3) -0.2798(3) 0.0909(3) 0.0723 1.0000 Uani
C131 0.5559(3) -0.1216(2) 0.0869(2) 0.0586 1.0000 Uani
C132 0.4798(3) -0.0927(3) 0.0808(3) 0.0746 1.0000 Uani
C133 0.5064(4) 0.0026(3) 0.1116(3) 0.0854 1.0000 Uani
C134 0.6056(5) 0.0673(3) 0.1485(4) 0.0931 1.0000 Uani
C135 0.6823(5) 0.0409(4) 0.1552(6) 0.1285 1.0000 Uani
C136 0.6565(4) -0.0544(4) 0.1226(5) 0.1077 1.0000 Uani
MO2 0.84146(2) 0.23758(2) -0.22729(2) 0.0547 1.0000 Uani
P2 0.79325(7) 0.09603(6) -0.34481(5) 0.0532 1.0000 Uani
C201 0.8763(4) 0.3488(3) -0.1311(4) 0.0858 1.0000 Uani
O201 0.8931(4) 0.4095(3) -0.0771(3) 0.1344 1.0000 Uani
C202 0.7430(3) 0.1520(3) -0.1884(3) 0.0718 1.0000 Uani
O202 0.6888(3) 0.1055(3) -0.1658(3) 0.1037 1.0000 Uani
C203 0.9646(4) 0.2186(3) -0.1313(3) 0.0772 1.0000 Uani
O203 1.0349(3) 0.2122(3) -0.0759(3) 0.1170 1.0000 Uani
C204 0.9427(3) 0.3233(3) -0.2647(3) 0.0689 1.0000 Uani
O204 1.0001(3) 0.3719(3) -0.2837(3) 0.1020 1.0000 Uani
C205 0.7202(4) 0.2609(4) -0.3208(3) 0.0812 1.0000 Uani
O205 0.6539(4) 0.2761(4) -0.3706(3) 0.1209 1.0000 Uani
C21 0.7242(3) -0.0119(2) -0.3300(2) 0.0615 1.0000 Uani
C22 0.6710(3) -0.0817(2) -0.3201(2) 0.0597 1.0000 Uani
C221 0.9015(3) 0.0763(2) -0.3482(3) 0.0613 1.0000 Uani
C222 0.9540(4) 0.0360(4) -0.2862(4) 0.0907 1.0000 Uani
C223 1.0386(5) 0.0239(5) -0.2859(5) 0.1132 1.0000 Uani
C224 1.0703(5) 0.0515(5) -0.3464(6) 0.1149 1.0000 Uani
C225 1.0190(5) 0.0912(5) -0.4083(5) 0.1098 1.0000 Uani
C226 0.9348(4) 0.1041(3) -0.4098(4) 0.0854 1.0000 Uani
C231 0.7040(3) 0.0826(3) -0.4648(2) 0.0680 1.0000 Uani
C232 0.7250(5) 0.1579(4) -0.4989(3) 0.0925 1.0000 Uani
C233 0.6603(7) 0.1490(6) -0.5929(5) 0.1229 1.0000 Uani
C234 0.5729(7) 0.0640(7) -0.6474(4) 0.1260 1.0000 Uani
C235 0.5494(5) -0.0092(5) -0.6112(4) 0.1129 1.0000 Uani
C236 0.6142(4) -0.0003(4) -0.5210(3) 0.0844 1.0000 Uani
MO3 0.05252(3) -0.61156(3) -0.62812(2) 0.0721 1.0000 Uani
P3 0.23626(7) -0.59594(6) -0.57994(6) 0.0561 1.0000 Uani
C301 -0.0961(6) -0.6280(7) -0.6698(5) 0.1380 1.0000 Uani
O301 -0.1809(5) -0.6385(8) -0.6931(5) 0.2235 1.0000 Uani
C302 0.1143(6) -0.4743(5) -0.5543(4) 0.1168 1.0000 Uani
O302 0.1483(6) -0.3977(4) -0.5126(4) 0.1800 1.0000 Uani
C303 0.0460(5) -0.5677(4) -0.7408(4) 0.0930 1.0000 Uani
O303 0.0385(5) -0.5457(4) -0.8045(3) 0.1474 1.0000 Uani
C304 -0.0108(4) -0.7452(4) -0.7068(5) 0.1238 1.0000 Uani
O304 -0.0483(4) -0.8189(3) -0.7527(5) 0.2025 1.0000 Uani
C305 0.0554(5) -0.6550(6) -0.5180(5) 0.1234 1.0000 Uani
O305 0.0558(6) -0.6821(6) -0.4572(5) 0.1962 1.0000 Uani
C31 0.3360(3) -0.4846(3) -0.5040(2) 0.0681 1.0000 Uani
C32 0.3974(3) -0.4107(2) -0.4465(2) 0.0662 1.0000 Uani
C321 0.2648(3) -0.6057(3) -0.6741(2) 0.0635 1.0000 Uani
C322 0.3179(5) -0.5281(3) -0.6926(4) 0.1056 1.0000 Uani
C323 0.3294(8) -0.5380(5) -0.7702(5) 0.1468 1.0000 Uani
C324 0.2888(6) -0.6239(5) -0.8280(4) 0.1114 1.0000 Uani
C325 0.2409(5) -0.7009(4) -0.8087(4) 0.1054 1.0000 Uani
C326 0.2288(5) -0.6934(3) -0.7312(3) 0.0939 1.0000 Uani
C331 0.2819(3) -0.6754(2) -0.5175(2) 0.0598 1.0000 Uani
C332 0.3858(3) -0.6463(3) -0.4518(3) 0.0787 1.0000 Uani
C333 0.4184(4) -0.7073(4) -0.4054(3) 0.0922 1.0000 Uani
C334 0.3481(5) -0.7973(4) -0.4241(3) 0.0902 1.0000 Uani
C335 0.2446(5) -0.8275(3) -0.4901(4) 0.0962 1.0000 Uani
C336 0.2096(4) -0.7675(3) -0.5365(3) 0.0797 1.0000 Uani
O401 0.015(2) 0.023(2) 0.020(2) 0.273(5) 0.5000 Uiso
C401 -0.104(2) -0.010(2) -0.025(2) 0.253(6) 0.5000 Uiso
C402 -0.132(2) 0.053(2) 0.023(2) 0.247(7) 0.5000 Uiso
C411 0.032(2) -0.037(2) -0.043(2) 0.255(6) 0.5000 Uiso
C412 0.148(2) -0.002(2) -0.015(2) 0.260(7) 0.5000 Uiso
H21 0.6515 -0.1049 -0.1754 0.0514 1.0000 Uiso
H41 0.5380 -0.2489 -0.4388 0.0562 1.0000 Uiso
H61 0.4226 -0.3760 -0.2821 0.0560 1.0000 Uiso
H1221 0.5983 -0.2602 0.2186 0.0724 1.0000 Uiso
H1231 0.7327 -0.2949 0.3197 0.0811 1.0000 Uiso
H1241 0.8459 -0.3236 0.2765 0.0810 1.0000 Uiso
H1251 0.8300 -0.3111 0.1357 0.0911 1.0000 Uiso
H1261 0.6956 -0.2758 0.0321 0.0762 1.0000 Uiso
H1321 0.4076 -0.1387 0.0549 0.0727 1.0000 Uiso
H1331 0.4521 0.0218 0.1062 0.0867 1.0000 Uiso
H1341 0.6232 0.1329 0.1704 0.0860 1.0000 Uiso
H1351 0.7544 0.0876 0.1823 0.0965 1.0000 Uiso
H1361 0.7108 -0.0724 0.1255 0.0895 1.0000 Uiso
H2221 0.9319 0.0161 -0.2430 0.0959 1.0000 Uiso
H2231 1.0750 -0.0042 -0.2424 0.1133 1.0000 Uiso
H2241 1.1290 0.0430 -0.3457 0.1099 1.0000 Uiso
H2251 1.0417 0.1104 -0.4513 0.1145 1.0000 Uiso
H2261 0.8993 0.1324 -0.4537 0.0871 1.0000 Uiso
H2321 0.7839 0.2175 -0.4593 0.0939 1.0000 Uiso
H2331 0.6769 0.2011 -0.6180 0.1378 1.0000 Uiso
H2341 0.5287 0.0565 -0.7112 0.1207 1.0000 Uiso
H2351 0.4871 -0.0673 -0.6489 0.0992 1.0000 Uiso
H2361 0.5969 -0.0527 -0.4964 0.0770 1.0000 Uiso
H3221 0.3475 -0.4662 -0.6522 0.0981 1.0000 Uiso
H3231 0.3670 -0.4825 -0.7826 0.1443 1.0000 Uiso
H3241 0.2944 -0.6295 -0.8827 0.1115 1.0000 Uiso
H3251 0.2144 -0.7624 -0.8485 0.0968 1.0000 Uiso
H3261 0.1952 -0.7497 -0.7176 0.0876 1.0000 Uiso
H3321 0.4366 -0.5827 -0.4378 0.0743 1.0000 Uiso
H3331 0.4915 -0.6857 -0.3595 0.0922 1.0000 Uiso
H3341 0.3708 -0.8395 -0.3915 0.0967 1.0000 Uiso
H3351 0.1950 -0.8918 -0.5045 0.0923 1.0000 Uiso
H3361 0.1362 -0.7892 -0.5814 0.0704 1.0000 Uiso
H4011 -0.1311 -0.0097 -0.0879 0.2529 0.5000 Uiso
H4012 -0.1350 -0.0729 -0.0212 0.2529 0.5000 Uiso
H4021 -0.2081 0.0302 -0.0076 0.2475 0.5000 Uiso
H4022 -0.1016 0.1168 0.0189 0.2475 0.5000 Uiso
H4023 -0.1055 0.0536 0.0856 0.2475 0.5000 Uiso
H4111 -0.0067 -0.0346 -0.1052 0.2538 0.5000 Uiso
H4112 0.0049 -0.1013 -0.0408 0.2538 0.5000 Uiso
H4121 0.1551 -0.0420 -0.0566 0.2578 0.5000 Uiso
H4122 0.1750 0.0616 -0.0184 0.2578 0.5000 Uiso
H4123 0.1866 -0.0050 0.0460 0.2578 0.5000 Uiso
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
'C   ' 0.0170 0.0090 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 International_Tables_Vol_IV_Table_2.2B
'H   ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7997
0.0030 International_Tables_Vol_IV_Table_2.2B
'Mo  ' -0.1910 2.7350 3.7025 0.2772 17.2356 1.0958 12.8876 11.0040 3.7429
61.6584 4.3875 International_Tables_Vol_IV_Table_2.2B
'O   ' 0.0470 0.0320 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 International_Tables_Vol_IV_Table_2.2B
'P   ' 0.2830 0.4340 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 International_Tables_Vol_IV_Table_2.2B
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . C1 C6 . 120.1(3) no
C2 . C1 C12 . 120.3(3) no
C6 . C1 C12 . 119.6(3) no
C1 . C2 C3 . 120.1(3) no
C1 . C2 H21 . 120.0(3) no
C3 . C2 H21 . 120.0(3) no
C2 . C3 C4 . 119.9(3) no
C2 . C3 C22 . 119.9(3) no
C4 . C3 C22 . 120.2(3) no
C3 . C4 C5 . 120.1(3) no
C3 . C4 H41 . 119.9(3) no
C5 . C4 H41 . 119.9(3) no
C4 . C5 C6 . 119.6(3) no
C4 . C5 C32 . 121.6(3) no
C6 . C5 C32 . 118.8(3) no
C1 . C6 C5 . 120.2(3) no
C1 . C6 H61 . 119.9(3) no
C5 . C6 H61 . 119.9(3) no
P1 . MO1 C101 . 176.9(1) no
P1 . MO1 C102 . 88.8(1) no
C101 . MO1 C102 . 90.9(2) no
P1 . MO1 C103 . 89.3(1) no
C101 . MO1 C103 . 87.6(2) no
C102 . MO1 C103 . 89.0(2) no
P1 . MO1 C104 . 88.4(1) no
C101 . MO1 C104 . 91.8(2) no
C102 . MO1 C104 . 177.3(2) no
C103 . MO1 C104 . 90.7(2) no
P1 . MO1 C105 . 94.4(1) no
C101 . MO1 C105 . 88.7(2) no
C102 . MO1 C105 . 89.5(2) no
C103 . MO1 C105 . 175.9(2) no
C104 . MO1 C105 . 91.0(2) no
MO1 . P1 C11 . 112.7(1) no
MO1 . P1 C121 . 113.0(1) no
C11 . P1 C121 . 102.8(2) no
MO1 . P1 C131 . 121.8(1) no
C11 . P1 C131 . 100.5(2) no
C121 . P1 C131 . 103.7(2) no
MO1 . C101 O101 . 178.1(4) no
MO1 . C102 O102 . 178.7(4) no
MO1 . C103 O103 . 177.5(4) no
MO1 . C104 O104 . 178.6(3) no
MO1 . C105 O105 . 177.6(4) no
P1 . C11 C12 . 172.8(3) no
C1 . C12 C11 . 179.0(4) no
P1 . C121 C122 . 117.3(3) no
P1 . C121 C126 . 123.9(3) no
C122 . C121 C126 . 118.6(3) no
C121 . C122 C123 . 120.7(4) no
C121 . C122 H1221 . 119.6(4) no
C123 . C122 H1221 . 119.7(4) no
C122 . C123 C124 . 120.2(4) no
C122 . C123 H1231 . 119.9(5) no
C124 . C123 H1231 . 119.9(4) no
C123 . C124 C125 . 119.9(4) no
C123 . C124 H1241 . 120.1(5) no
C125 . C124 H1241 . 120.1(5) no
C124 . C125 C126 . 121.0(4) no
C124 . C125 H1251 . 119.5(5) no
C126 . C125 H1251 . 119.5(5) no
C121 . C126 C125 . 119.7(4) no
C121 . C126 H1261 . 120.2(4) no
C125 . C126 H1261 . 120.2(4) no
P1 . C131 C132 . 120.9(3) no
P1 . C131 C136 . 120.9(3) no
C132 . C131 C136 . 117.9(4) no
C131 . C132 C133 . 120.6(4) no
C131 . C132 H1321 . 119.7(4) no
C133 . C132 H1321 . 119.7(4) no
C132 . C133 C134 . 120.9(5) no
C132 . C133 H1331 . 119.6(5) no
C134 . C133 H1331 . 119.6(5) no
C133 . C134 C135 . 119.8(5) no
C133 . C134 H1341 . 120.1(6) no
C135 . C134 H1341 . 120.1(6) no
C134 . C135 C136 . 120.0(5) no
C134 . C135 H1351 . 120.0(6) no
C136 . C135 H1351 . 120.0(7) no
C131 . C136 C135 . 120.8(5) no
C131 . C136 H1361 . 119.6(5) no
C135 . C136 H1361 . 119.6(5) no
P2 . MO2 C201 . 177.8(1) no
P2 . MO2 C202 . 88.9(1) no
C201 . MO2 C202 . 88.9(2) no
P2 . MO2 C203 . 91.6(1) no
C201 . MO2 C203 . 88.6(2) no
C202 . MO2 C203 . 89.7(2) no
P2 . MO2 C204 . 91.1(1) no
C201 . MO2 C204 . 91.1(2) no
C202 . MO2 C204 . 178.9(2) no
C203 . MO2 C204 . 89.2(2) no
P2 . MO2 C205 . 90.2(1) no
C201 . MO2 C205 . 89.6(2) no
C202 . MO2 C205 . 90.8(2) no
C203 . MO2 C205 . 178.1(2) no
C204 . MO2 C205 . 90.3(2) no
MO2 . P2 C21 . 113.1(1) no
MO2 . P2 C221 . 117.8(1) no
C21 . P2 C221 . 100.9(2) no
MO2 . P2 C231 . 117.5(1) no
C21 . P2 C231 . 101.5(2) no
C221 . P2 C231 . 103.6(2) no
MO2 . C201 O201 . 177.9(4) no
MO2 . C202 O202 . 179.0(4) no
MO2 . C203 O203 . 177.0(4) no
MO2 . C204 O204 . 178.6(4) no
MO2 . C205 O205 . 178.0(4) no
P2 . C21 C22 . 174.0(4) no
C3 . C22 C21 . 178.0(4) no
P2 . C221 C222 . 119.7(3) no
P2 . C221 C226 . 121.6(3) no
C222 . C221 C226 . 118.6(4) no
C221 . C222 C223 . 120.3(5) no
C221 . C222 H2221 . 119.9(5) no
C223 . C222 H2221 . 119.9(5) no
C222 . C223 C224 . 120.4(6) no
C222 . C223 H2231 . 119.8(7) no
C224 . C223 H2231 . 119.8(7) no
C223 . C224 C225 . 120.1(5) no
C223 . C224 H2241 . 119.9(8) no
C225 . C224 H2241 . 119.9(8) no
C224 . C225 C226 . 120.6(5) no
C224 . C225 H2251 . 119.7(6) no
C226 . C225 H2251 . 119.7(7) no
C221 . C226 C225 . 120.0(5) no
C221 . C226 H2261 . 120.0(4) no
C225 . C226 H2261 . 120.0(5) no
P2 . C231 C232 . 118.7(4) no
P2 . C231 C236 . 122.4(3) no
C232 . C231 C236 . 118.9(4) no
C231 . C232 C233 . 120.3(6) no
C231 . C232 H2321 . 119.8(4) no
C233 . C232 H2321 . 119.8(5) no
C232 . C233 C234 . 118.8(6) no
C232 . C233 H2331 . 120.6(9) no
C234 . C233 H2331 . 120.6(7) no
C233 . C234 C235 . 120.3(5) no
C233 . C234 H2341 . 119.9(9) no
C235 . C234 H2341 . 119.9(9) no
C234 . C235 C236 . 120.2(6) no
C234 . C235 H2351 . 119.9(6) no
C236 . C235 H2351 . 119.9(7) no
C231 . C236 C235 . 121.3(5) no
C231 . C236 H2361 . 119.3(4) no
C235 . C236 H2361 . 119.3(5) no
P3 . MO3 C301 . 178.1(3) no
P3 . MO3 C302 . 90.2(2) no
C301 . MO3 C302 . 91.7(4) no
P3 . MO3 C303 . 89.7(2) no
C301 . MO3 C303 . 89.8(2) no
C302 . MO3 C303 . 90.1(2) no
P3 . MO3 C304 . 90.6(2) no
C301 . MO3 C304 . 87.5(3) no
C302 . MO3 C304 . 177.2(2) no
C303 . MO3 C304 . 87.3(3) no
P3 . MO3 C305 . 91.7(2) no
C301 . MO3 C305 . 88.8(3) no
C302 . MO3 C305 . 89.9(3) no
C303 . MO3 C305 . 178.6(2) no
C304 . MO3 C305 . 92.8(3) no
MO3 . P3 C31 . 113.0(2) no
MO3 . P3 C321 . 114.3(1) no
C31 . P3 C321 . 103.1(2) no
MO3 . P3 C331 . 119.5(1) no
C31 . P3 C331 . 101.1(2) no
C321 . P3 C331 . 103.8(2) no
MO3 . C301 O301 . 179.0(8) no
MO3 . C302 O302 . 179.4(7) no
MO3 . C303 O303 . 177.5(6) no
MO3 . C304 O304 . 177.8(5) no
MO3 . C305 O305 . 178.1(8) no
P3 . C31 C32 . 172.1(4) no
C5 . C32 C31 . 175.4(4) no
P3 . C321 C322 . 121.8(3) no
P3 . C321 C326 . 120.3(3) no
C322 . C321 C326 . 117.8(4) no
C321 . C322 C323 . 120.2(5) no
C321 . C322 H3221 . 119.9(4) no
C323 . C322 H3221 . 119.9(5) no
C322 . C323 C324 . 121.2(5) no
C322 . C323 H3231 . 119.4(7) no
C324 . C323 H3231 . 119.4(6) no
C323 . C324 C325 . 119.5(5) no
C323 . C324 H3241 . 120.3(6) no
C325 . C324 H3241 . 120.3(6) no
C324 . C325 C326 . 120.6(5) no
C324 . C325 H3251 . 119.7(6) no
C326 . C325 H3251 . 119.7(6) no
C321 . C326 C325 . 120.5(5) no
C321 . C326 H3261 . 119.7(4) no
C325 . C326 H3261 . 119.7(5) no
P3 . C331 C332 . 121.9(3) no
P3 . C331 C336 . 119.4(3) no
C332 . C331 C336 . 118.8(4) no
C331 . C332 C333 . 120.9(4) no
C331 . C332 H3321 . 119.6(4) no
C333 . C332 H3321 . 119.6(4) no
C332 . C333 C334 . 120.5(5) no
C332 . C333 H3331 . 119.8(6) no
C334 . C333 H3331 . 119.8(5) no
C333 . C334 C335 . 119.2(4) no
C333 . C334 H3341 . 120.4(6) no
C335 . C334 H3341 . 120.4(6) no
C334 . C335 C336 . 121.4(5) no
C334 . C335 H3351 . 119.3(5) no
C336 . C335 H3351 . 119.3(6) no
C331 . C336 C335 . 119.2(4) no
C331 . C336 H3361 . 120.4(4) no
C335 . C336 H3361 . 120.4(5) no
O401 2_555 O401 C401 . 68.4(28) no
O401 2_555 O401 C401 2_555 81.1(28) no
C401 . O401 C401 2_555 149.5(17) no
O401 2_555 O401 C411 . 39.0(28) no
C401 . O401 C411 . 105.6(8) no
C401 2_555 O401 C411 . 44.8(15) no
O401 2_555 O401 C411 2_555 112.8(44) no
C401 . O401 C411 2_555 48.0(21) no
C401 2_555 O401 C411 2_555 157.4(43) no
C411 . O401 C411 2_555 151.9(23) no
O401 . C401 O401 2_555 30.5(17) no
O401 . C401 C402 . 112.0(9) no
O401 2_555 C401 C402 . 142.4(19) no
O401 . C401 C411 2_555 43.3(18) no
O401 2_555 C401 C411 2_555 72.1(21) no
C402 . C401 C411 2_555 70.9(19) no
O401 . C401 C412 2_555 124.2(23) no
O401 2_555 C401 C412 2_555 146.8(37) no
C402 . C401 C412 2_555 28.3(22) no
C411 2_555 C401 C412 2_555 81.4(23) no
O401 . C401 H4011 . 108.8(22) no
O401 2_555 C401 H4011 . 93.4(22) no
C402 . C401 H4011 . 109.3(27) no
C411 2_555 C401 H4011 . 137.3(42) no
C412 2_555 C401 H4011 . 119.8(30) no
O401 . C401 H4012 . 108.7(24) no
O401 2_555 C401 H4012 . 90.5(24) no
C402 . C401 H4012 . 108.6(24) no
C411 2_555 C401 H4012 . 110.6(39) no
C412 2_555 C401 H4012 . 80.3(29) no
O401 . C401 H4123 2_555 152.5(20) no
O401 2_555 C401 H4123 2_555 167.9(32) no
C402 . C401 H4123 2_555 44.8(14) no
C411 2_555 C401 H4123 2_555 115.6(24) no
C412 2_555 C401 H4123 2_555 45.1(20) no
H4011 . C401 H4012 . 109.4(21) no
H4011 . C401 H4123 2_555 74.6(16) no
H4012 . C401 H4123 2_555 95.0(17) no
C401 . C402 C411 2_555 42.9(14) no
C401 . C402 C412 2_555 50.5(31) no
C411 2_555 C402 C412 2_555 72.3(28) no
C401 . C402 H4021 . 109.3(20) no
C411 2_555 C402 H4021 . 150.1(27) no
C412 2_555 C402 H4021 . 80.2(35) no
C401 . C402 H4022 . 108.9(26) no
C411 2_555 C402 H4022 . 93.7(23) no
C412 2_555 C402 H4022 . 159.2(49) no
H4021 . C402 H4022 . 108.9(28) no
C401 . C402 H4023 . 109.9(24) no
C411 2_555 C402 H4023 . 78.5(20) no
C412 2_555 C402 H4023 . 83.2(51) no
H4021 . C402 H4023 . 110.2(29) no
H4022 . C402 H4023 . 109.6(27) no
C401 . C402 H4121 2_555 127.4(33) no
C411 2_555 C402 H4121 2_555 116.7(32) no
C412 2_555 C402 H4121 2_555 78.5(45) no
H4021 . C402 H4121 2_555 67.6(18) no
H4022 . C402 H4121 2_555 122.0(27) no
C401 . C402 H4123 2_555 56.5(13) no
C411 2_555 C402 H4123 2_555 99.3(18) no
C412 2_555 C402 H4123 2_555 59.6(38) no
H4021 . C402 H4123 2_555 55.4(15) no
H4022 . C402 H4123 2_555 109.5(32) no
H4023 . C402 H4121 2_555 42.7(17) no
H4023 . C402 H4123 2_555 140.9(34) no
H4121 2_555 C402 H4123 2_555 112.2(29) no
O401 . C411 O401 2_555 28.1(23) no
O401 . C411 C401 2_555 63.1(18) no
O401 2_555 C411 C401 2_555 88.7(27) no
O401 . C411 C402 2_555 128.8(17) no
O401 2_555 C411 C402 2_555 148.8(41) no
C401 2_555 C411 C402 2_555 66.2(18) no
O401 . C411 C412 . 111.6(9) no
O401 2_555 C411 C412 . 139.1(25) no
C401 2_555 C411 C412 . 51.1(19) no
C402 2_555 C411 C412 . 27.4(18) no
O401 . C411 H4111 . 109.1(20) no
O401 2_555 C411 H4111 . 97.4(33) no
C401 2_555 C411 H4111 . 140.3(45) no
C402 2_555 C411 H4111 . 113.7(23) no
C412 . C411 H4111 . 109.1(28) no
O401 . C411 H4112 . 109.0(21) no
O401 2_555 C411 H4112 . 90.1(35) no
C401 2_555 C411 H4112 . 109.9(40) no
C402 2_555 C411 H4112 . 82.1(22) no
C412 . C411 H4112 . 108.8(26) no
H4111 . C411 H4112 . 109.3(22) no
C401 2_555 C412 C402 2_555 101.2(44) no
C401 2_555 C412 C411 . 47.5(19) no
C402 2_555 C412 C411 . 80.2(32) no
C401 2_555 C412 H4021 2_555 125.8(38) no
C402 2_555 C412 H4021 2_555 59.0(32) no
C411 . C412 H4021 2_555 137.7(31) no
C401 2_555 C412 H4023 2_555 123.5(28) no
C402 2_555 C412 H4023 2_555 56.8(38) no
C411 . C412 H4023 2_555 76.4(15) no
H4021 2_555 C412 H4023 2_555 89.2(19) no
C401 2_555 C412 H4121 . 151.7(37) no
C402 2_555 C412 H4121 . 53.5(33) no
C411 . C412 H4121 . 109.3(22) no
H4021 2_555 C412 H4121 . 56.4(14) no
H4023 2_555 C412 H4121 . 35.1(11) no
C401 2_555 C412 H4122 . 95.9(30) no
C402 2_555 C412 H4122 . 162.5(51) no
C411 . C412 H4122 . 109.4(28) no
H4021 2_555 C412 H4122 . 113.0(23) no
H4023 2_555 C412 H4122 . 110.1(33) no
C401 2_555 C412 H4123 . 72.7(24) no
C402 2_555 C412 H4123 . 79.1(50) no
C411 . C412 H4123 . 109.8(26) no
H4021 2_555 C412 H4123 . 55.0(17) no
H4023 2_555 C412 H4123 . 134.3(34) no
H4121 . C412 H4122 . 109.0(30) no
H4121 . C412 H4123 . 109.5(30) no
H4122 . C412 H4123 . 109.8(30) no
C402 . H4021 C412 2_555 40.8(23) no
C402 . H4023 C412 2_555 40.0(26) no
C402 . H4023 H4121 2_555 55.4(14) no
C412 2_555 H4023 H4121 2_555 58.5(12) no
C402 2_555 H4121 C412 . 48.0(29) no
C402 2_555 H4121 H4023 2_555 81.9(20) no
C412 . H4121 H4023 2_555 86.4(17) no
C401 2_555 H4123 C402 2_555 78.7(13) no
C401 2_555 H4123 C412 . 62.1(18) no
C402 2_555 H4123 C412 . 41.3(26) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.388(5) yes
C1 C6 . 1.388(4) yes
C1 C12 . 1.438(4) yes
C2 C3 . 1.395(4) yes
C2 H21 . 0.960(3) no
C3 C4 . 1.393(4) yes
C3 C22 . 1.431(4) yes
C4 C5 . 1.393(5) yes
C4 H41 . 0.960(3) no
C5 C6 . 1.397(5) yes
C5 C32 . 1.434(5) yes
C6 H61 . 0.960(3) no
MO1 P1 . 2.5080(8) yes
MO1 C101 . 2.005(4) yes
MO1 C102 . 2.055(4) yes
MO1 C103 . 2.051(4) yes
MO1 C104 . 2.021(4) yes
MO1 C105 . 2.039(5) yes
P1 C11 . 1.762(3) yes
P1 C121 . 1.827(3) yes
P1 C131 . 1.838(4) yes
C101 O101 . 1.142(5) yes
C102 O102 . 1.139(5) yes
C103 O103 . 1.138(5) yes
C104 O104 . 1.146(5) yes
C105 O105 . 1.141(6) yes
C11 C12 . 1.200(5) yes
C121 C122 . 1.391(5) yes
C121 C126 . 1.371(5) yes
C122 C123 . 1.373(6) yes
C122 H1221 . 0.960(4) no
C123 C124 . 1.364(7) yes
C123 H1231 . 0.960(4) no
C124 C125 . 1.352(7) yes
C124 H1241 . 0.960(4) no
C125 C126 . 1.394(6) yes
C125 H1251 . 0.960(4) no
C126 H1261 . 0.960(4) no
C131 C132 . 1.372(6) yes
C131 C136 . 1.354(6) yes
C132 C133 . 1.389(6) yes
C132 H1321 . 0.960(4) no
C133 C134 . 1.324(7) yes
C133 H1331 . 0.960(5) no
C134 C135 . 1.354(9) yes
C134 H1341 . 0.960(5) no
C135 C136 . 1.398(8) yes
C135 H1351 . 0.960(5) no
C136 H1361 . 0.960(5) no
MO2 P2 . 2.4938(8) yes
MO2 C201 . 2.015(4) yes
MO2 C202 . 2.034(4) yes
MO2 C203 . 2.038(5) yes
MO2 C204 . 2.047(4) yes
MO2 C205 . 2.041(5) yes
P2 C21 . 1.764(4) yes
P2 C221 . 1.831(4) yes
P2 C231 . 1.828(4) yes
C201 O201 . 1.130(5) yes
C202 O202 . 1.129(5) yes
C203 O203 . 1.131(6) yes
C204 O204 . 1.134(5) yes
C205 O205 . 1.130(6) yes
C21 C22 . 1.195(5) yes
C221 C222 . 1.375(6) yes
C221 C226 . 1.384(6) yes
C222 C223 . 1.387(8) yes
C222 H2221 . 0.960(5) no
C223 C224 . 1.35(1) yes
C223 H2231 . 0.960(6) no
C224 C225 . 1.36(1) yes
C224 H2241 . 0.960(5) no
C225 C226 . 1.378(7) yes
C225 H2251 . 0.960(6) no
C226 H2261 . 0.960(5) no
C231 C232 . 1.358(6) yes
C231 C236 . 1.380(6) yes
C232 C233 . 1.420(8) yes
C232 H2321 . 0.960(6) no
C233 C234 . 1.38(1) yes
C233 H2331 . 0.960(7) no
C234 C235 . 1.36(1) yes
C234 H2341 . 0.960(5) no
C235 C236 . 1.371(7) yes
C235 H2351 . 0.960(7) no
C236 H2361 . 0.960(5) no
MO3 P3 . 2.509(1) yes
MO3 C301 . 2.003(6) yes
MO3 C302 . 2.044(7) yes
MO3 C303 . 2.046(5) yes
MO3 C304 . 2.019(7) yes
MO3 C305 . 2.016(6) yes
P3 C31 . 1.760(3) yes
P3 C321 . 1.828(4) yes
P3 C331 . 1.834(4) yes
C301 O301 . 1.139(8) yes
C302 O302 . 1.144(8) yes
C303 O303 . 1.125(6) yes
C304 O304 . 1.125(8) yes
C305 O305 . 1.141(6) yes
C31 C32 . 1.194(5) yes
C321 C322 . 1.358(6) yes
C321 C326 . 1.380(6) yes
C322 C323 . 1.395(7) yes
C322 H3221 . 0.960(5) no
C323 C324 . 1.348(9) yes
C323 H3231 . 0.960(6) no
C324 C325 . 1.329(8) yes
C324 H3241 . 0.960(5) no
C325 C326 . 1.397(7) yes
C325 H3251 . 0.960(5) no
C326 H3261 . 0.960(5) no
C331 C332 . 1.371(5) yes
C331 C336 . 1.387(5) yes
C332 C333 . 1.383(7) yes
C332 H3321 . 0.960(5) no
C333 C334 . 1.354(8) yes
C333 H3331 . 0.960(5) no
C334 C335 . 1.366(8) yes
C334 H3341 . 0.960(4) no
C335 C336 . 1.383(6) yes
C335 H3351 . 0.960(5) no
C336 H3361 . 0.960(4) no
O401 O401 2_555 0.78(4) yes
O401 C401 . 1.52(1) yes
O401 C401 2_555 1.43(4) yes
O401 C411 . 1.52(1) yes
O401 C411 2_555 1.04(4) yes
C401 C402 . 1.51(1) yes
C401 C411 2_555 1.13(4) yes
C401 C412 2_555 1.19(4) yes
C401 H4011 . 0.96(3) no
C401 H4012 . 0.96(3) no
C401 H4123 2_555 1.29(2) no
C402 C411 2_555 1.56(4) yes
C402 C412 2_555 0.73(5) yes
C402 H4021 . 0.96(2) no
C402 H4022 . 0.97(3) no
C402 H4023 . 0.95(3) no
C402 H4121 2_555 0.79(3) no
C402 H4123 2_555 1.09(3) no
C411 C412 . 1.51(1) yes
C411 H4111 . 0.96(3) no
C411 H4112 . 0.96(3) no
C412 H4021 2_555 1.10(3) no
C412 H4023 2_555 1.13(3) no
C412 H4121 . 0.96(3) no
C412 H4122 . 0.96(4) no
C412 H4123 . 0.95(4) no
H4023 H4121 2_555 0.65 no
