#------------------------------------------------------------------------------
#$Date: 2021-03-05 02:14:52 +0100 (Fri 05 de Mar de 2021) $
#$Revision: 262468 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/77/7127775.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_7127775
loop_
_publ_author_name
'Yang, Xin'
'Wei, Rui'
'Shi, Yaping'
'Liu, Liu Leo'
'Wu, Yile'
'Zhao, Yufen'
'Stephan, Douglas W.'
_publ_section_title
;
 Oxyphosphoranes as precursors to bridging phosphate-catecholate ligands.
;
_journal_issue                   10
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1194
_journal_page_last               1197
_journal_paper_doi               10.1039/d0cc07736d
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         '2(C16 H21 Cl5 O7 P V), 2(C4 H8 O)'
_chemical_formula_sum            'C40 H58 Cl10 O16 P2 V2'
_chemical_formula_weight         1313.18
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-08-13
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-08-13 deposited with the CCDC.	2021-01-04 downloaded from the CCDC.
;
_cell_angle_alpha                107.350(2)
_cell_angle_beta                 117.247(2)
_cell_angle_gamma                98.551(2)
_cell_formula_units_Z            2
_cell_length_a                   14.4834(9)
_cell_length_b                   14.9881(9)
_cell_length_c                   15.5710(10)
_cell_measurement_reflns_used    9334
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.16
_cell_measurement_theta_min      3.51
_cell_volume                     2701.5(3)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.986
_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       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            82763
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.297
_diffrn_reflns_theta_min         3.512
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.563
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.3876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1411 before and 0.0836 after correction.
The Ratio of minimum to maximum transmission is 0.5143.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.894
_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     633
_refine_ls_number_reflns         10538
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0718P)²+3.9221P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1174
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10114
_reflns_number_total             10538
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc07736d2.cif
_cod_data_source_block           1_a
_cod_depositor_comments
'Adding full bibliography for 7127772--7127775.cif.'
_cod_database_code               7127775
_shelxl_version_number           2013-2
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.019
_shelx_estimated_absorpt_t_min   0.014
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C29(H29A,H29B), C28(H28A,H28B), C23(H23A,H23B), C7(H7A,H7B),
 C32(H32A,H32B), C27(H27A,H27B), C25(H25A,H25B), C10(H10A,H10B), C37(H37A,H37B),
  C11(H11A,H11B), C26(H26A,H26B), C30(H30A,H30B), C31(H31A,H31B), C40(H40A,
 H40B), C9(H9A,H9B), C38(H38A,H38B), C39(H39A,H39B), C34(H34A,H34B), C35(H35A,
 H35B), C33(H33A,H33B), C36(H36A,H36B), C01V(H01A,H01B), C01W(H01C,H01D),
 C01X(H01E,H01F), C01Y(H01G,H01H)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C24(H24A,H24B,H24C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
V1 V 0.12179(3) 0.53329(3) 0.42191(3) 0.00801(10) Uani 1 1 d . . . . .
V2 V 0.61559(3) 0.55052(3) 0.92404(3) 0.00801(10) Uani 1 1 d . . . . .
Cl2 Cl 0.56153(5) 0.50880(4) 0.74634(4) 0.01471(12) Uani 1 1 d . . . . .
P1 P -0.12498(4) 0.40767(4) 0.35580(4) 0.00752(12) Uani 1 1 d . . . . .
Cl3 Cl -0.23323(5) 0.12474(4) 0.19673(5) 0.01645(13) Uani 1 1 d . . . . .
Cl4 Cl -0.14506(5) 0.01478(4) 0.06079(5) 0.01888(13) Uani 1 1 d . . . . .
Cl1 Cl 0.06678(4) 0.49106(4) 0.24364(4) 0.01459(12) Uani 1 1 d . . . . .
Cl6 Cl 0.24185(4) 0.32084(4) 0.31268(4) 0.01619(13) Uani 1 1 d . . . . .
Cl10 Cl 0.77399(5) 0.37550(4) 0.83658(4) 0.01695(13) Uani 1 1 d . . . . .
P2 P 0.37732(4) 0.40016(4) 0.85236(4) 0.00839(12) Uani 1 1 d . . . . .
Cl5 Cl 0.09412(5) 0.11198(4) 0.12064(5) 0.02035(14) Uani 1 1 d . . . . .
Cl7 Cl 0.30494(5) 0.11902(4) 0.68515(5) 0.02051(14) Uani 1 1 d . . . . .
Cl9 Cl 0.66130(5) 0.16522(5) 0.64770(5) 0.02282(14) Uani 1 1 d . . . . .
Cl8 Cl 0.42384(6) 0.03731(5) 0.56784(5) 0.02534(15) Uani 1 1 d . . . . .
O12 O 0.45770(13) 0.49480(11) 0.87951(12) 0.0101(3) Uani 1 1 d . . . . .
O1 O -0.17490(13) 0.41994(12) 0.42194(12) 0.0098(3) Uani 1 1 d . . . . .
O4 O -0.03593(13) 0.49574(11) 0.38300(12) 0.0096(3) Uani 1 1 d . . . . .
O5 O 0.13155(13) 0.40659(12) 0.41572(12) 0.0103(3) Uani 1 1 d . . . . .
O3 O -0.07844(13) 0.31804(12) 0.36773(12) 0.0104(3) Uani 1 1 d . . . . .
O11 O 0.64168(13) 0.43015(12) 0.92410(12) 0.0111(3) Uani 1 1 d . . . . .
O8 O 0.33086(13) 0.40262(12) 0.92046(12) 0.0109(3) Uani 1 1 d . . . . .
O10 O 0.43414(14) 0.31578(12) 0.86082(13) 0.0119(3) Uani 1 1 d . . . . .
O6 O 0.28547(13) 0.58861(13) 0.47414(12) 0.0133(3) Uani 1 1 d . . . . .
O14 O 0.59560(13) 0.68613(12) 0.93696(13) 0.0127(3) Uani 1 1 d . . . . .
O9 O 0.27746(14) 0.35705(12) 0.73497(13) 0.0146(3) Uani 1 1 d . . . . .
O2 O -0.22097(14) 0.36571(12) 0.23659(12) 0.0126(3) Uani 1 1 d . . . . .
O7 O 0.11934(14) 0.67397(12) 0.43769(13) 0.0144(3) Uani 1 1 d . . . . .
O13 O 0.77693(13) 0.61965(13) 0.97780(13) 0.0128(3) Uani 1 1 d . . . . .
C1 C -0.03916(19) 0.27244(16) 0.30697(17) 0.0098(4) Uani 1 1 d . . . . .
C3 C -0.0630(2) 0.12951(16) 0.16567(17) 0.0127(4) Uani 1 1 d . . . . .
C6 C 0.06861(19) 0.31923(17) 0.33518(17) 0.0102(4) Uani 1 1 d . . . . .
C17 C 0.4846(2) 0.28343(17) 0.80664(18) 0.0113(4) Uani 1 1 d . . . . .
C22 C 0.5908(2) 0.34235(17) 0.84246(18) 0.0115(4) Uani 1 1 d . . . . .
C18 C 0.4339(2) 0.18940(18) 0.72340(19) 0.0147(5) Uani 1 1 d . . . . .
C2 C -0.10310(18) 0.17878(17) 0.22444(18) 0.0113(4) Uani 1 1 d . . . . .
C5 C 0.10879(19) 0.26692(17) 0.27671(18) 0.0119(4) Uani 1 1 d . . . . .
C4 C 0.0432(2) 0.17382(17) 0.19225(18) 0.0134(5) Uani 1 1 d . . . . .
O15 O 0.5114(2) 0.86760(18) 0.7523(2) 0.0467(6) Uani 1 1 d . . . . .
O16 O -0.0050(3) 0.87761(19) 0.2614(2) 0.0525(7) Uani 1 1 d . . . . .
C21 C 0.64374(19) 0.30381(18) 0.79165(18) 0.0128(4) Uani 1 1 d . . . . .
C19 C 0.4869(2) 0.15304(18) 0.67225(18) 0.0162(5) Uani 1 1 d . . . . .
C20 C 0.5922(2) 0.21022(18) 0.70727(19) 0.0160(5) Uani 1 1 d . . . . .
C12 C 0.3288(2) 0.6144(2) 0.4132(2) 0.0202(5) Uani 1 1 d . . . . .
H12A H 0.2883 0.6521 0.3760 0.024 Uiso 1 1 calc R . . . .
H12B H 0.3234 0.5540 0.3601 0.024 Uiso 1 1 calc R . . . .
C29 C 0.6727(2) 0.78182(17) 1.02619(19) 0.0155(5) Uani 1 1 d . . . . .
H29A H 0.7332 0.8082 1.0176 0.019 Uiso 1 1 calc R . . . .
H29B H 0.7048 0.7747 1.0942 0.019 Uiso 1 1 calc R . . . .
C28 C 0.8176(2) 0.6508(2) 0.9169(2) 0.0182(5) Uani 1 1 d . . . . .
H28A H 0.7808 0.6952 0.8892 0.022 Uiso 1 1 calc R . . . .
H28B H 0.8048 0.5926 0.8567 0.022 Uiso 1 1 calc R . . . .
C8 C -0.2074(2) 0.31899(19) 0.07963(19) 0.0182(5) Uani 1 1 d . . . . .
H8A H -0.2152 0.3377 0.0221 0.027 Uiso 1 1 calc GR . . . .
H8B H -0.2649 0.2556 0.0500 0.027 Uiso 1 1 calc GR . . . .
H8C H -0.1347 0.3122 0.1164 0.027 Uiso 1 1 calc GR . . . .
C23 C 0.2732(2) 0.38903(18) 0.65348(18) 0.0152(5) Uani 1 1 d . . . . .
H23A H 0.3323 0.4535 0.6875 0.018 Uiso 1 1 calc R . . . .
H23B H 0.2014 0.3981 0.6147 0.018 Uiso 1 1 calc R . . . .
C7 C -0.2186(2) 0.39827(18) 0.15739(18) 0.0139(5) Uani 1 1 d . . . . .
H7A H -0.1557 0.4604 0.1935 0.017 Uiso 1 1 calc R . . . .
H7B H -0.2874 0.4118 0.1187 0.017 Uiso 1 1 calc R . . . .
C32 C 0.4944(2) 0.70097(18) 0.8691(2) 0.0168(5) Uani 1 1 d . . . . .
H32A H 0.4301 0.6393 0.8300 0.020 Uiso 1 1 calc R . . . .
H32B H 0.5006 0.7232 0.8176 0.020 Uiso 1 1 calc R . . . .
C27 C 0.9397(2) 0.7052(2) 0.9965(2) 0.0242(6) Uani 1 1 d . . . . .
H27A H 0.9544 0.7750 1.0402 0.029 Uiso 1 1 calc R . . . .
H27B H 0.9815 0.7037 0.9608 0.029 Uiso 1 1 calc R . . . .
C25 C 0.8691(2) 0.6214(2) 1.0730(2) 0.0199(5) Uani 1 1 d . . . . .
H25A H 0.8548 0.5562 1.0763 0.024 Uiso 1 1 calc R . . . .
H25B H 0.8810 0.6728 1.1378 0.024 Uiso 1 1 calc R . . . .
C10 C 0.4799(2) 0.6297(2) 0.5742(2) 0.0250(6) Uani 1 1 d . . . . .
H10A H 0.5089 0.5766 0.5540 0.030 Uiso 1 1 calc R . . . .
H10B H 0.5368 0.6796 0.6471 0.030 Uiso 1 1 calc R . . . .
C37 C 0.2036(2) 0.76740(18) 0.52584(19) 0.0187(5) Uani 1 1 d . . . . .
H37A H 0.2668 0.7849 0.5175 0.022 Uiso 1 1 calc R . . . .
H37B H 0.2307 0.7622 0.5946 0.022 Uiso 1 1 calc R . . . .
C11 C 0.4478(2) 0.6775(2) 0.4959(2) 0.0253(6) Uani 1 1 d . . . . .
H11A H 0.4549 0.7475 0.5305 0.030 Uiso 1 1 calc R . . . .
H11B H 0.4937 0.6749 0.4643 0.030 Uiso 1 1 calc R . . . .
C26 C 0.9683(2) 0.6451(2) 1.0635(2) 0.0248(6) Uani 1 1 d . . . . .
H26A H 0.9777 0.5837 1.0273 0.030 Uiso 1 1 calc R . . . .
H26B H 1.0365 0.6847 1.1341 0.030 Uiso 1 1 calc R . . . .
C30 C 0.6045(2) 0.85076(19) 1.0241(2) 0.0217(5) Uani 1 1 d . . . . .
H30A H 0.6218 0.8994 0.9978 0.026 Uiso 1 1 calc R . . . .
H30B H 0.6186 0.8870 1.0958 0.026 Uiso 1 1 calc R . . . .
C31 C 0.4850(2) 0.78086(19) 0.9477(2) 0.0216(5) Uani 1 1 d . . . . .
H31A H 0.4568 0.7534 0.9849 0.026 Uiso 1 1 calc R . . . .
H31B H 0.4362 0.8149 0.9125 0.026 Uiso 1 1 calc R . . . .
C24 C 0.2875(2) 0.3127(2) 0.5767(2) 0.0235(6) Uani 1 1 d . . . . .
H24A H 0.2757 0.3307 0.5178 0.035 Uiso 1 1 calc GR . . . .
H24B H 0.2339 0.2475 0.5490 0.035 Uiso 1 1 calc GR . . . .
H24C H 0.3624 0.3102 0.6134 0.035 Uiso 1 1 calc GR . . . .
C40 C 0.0243(2) 0.69616(19) 0.3694(2) 0.0202(5) Uani 1 1 d . . . . .
H40A H -0.0448 0.6395 0.3319 0.024 Uiso 1 1 calc R . . . .
H40B H 0.0338 0.7128 0.3163 0.024 Uiso 1 1 calc R . . . .
C9 C 0.3747(2) 0.5875(3) 0.5677(2) 0.0344(8) Uani 1 1 d . . . . .
H9A H 0.3647 0.5188 0.5621 0.041 Uiso 1 1 calc R . . . .
H9B H 0.3766 0.6282 0.6320 0.041 Uiso 1 1 calc R . . . .
C38 C 0.1462(3) 0.8452(2) 0.5206(2) 0.0333(7) Uani 1 1 d . . . . .
H38A H 0.1630 0.8874 0.5919 0.040 Uiso 1 1 calc R . . . .
H38B H 0.1694 0.8880 0.4914 0.040 Uiso 1 1 calc R . . . .
C39 C 0.0238(3) 0.7841(2) 0.4465(2) 0.0290(6) Uani 1 1 d . . . . .
H39A H -0.0072 0.7639 0.4855 0.035 Uiso 1 1 calc R . . . .
H39B H -0.0188 0.8212 0.4102 0.035 Uiso 1 1 calc R . . . .
C34 C 0.6533(3) 1.0098(3) 0.8077(3) 0.0371(7) Uani 1 1 d . . . . .
H34A H 0.6307 1.0247 0.7447 0.045 Uiso 1 1 calc R . . . .
H34B H 0.7338 1.0431 0.8583 0.045 Uiso 1 1 calc R . . . .
C35 C 0.5899(3) 1.0407(3) 0.8596(3) 0.0373(7) Uani 1 1 d . . . . .
H35A H 0.5742 1.1015 0.8542 0.045 Uiso 1 1 calc R . . . .
H35B H 0.6305 1.0519 0.9352 0.045 Uiso 1 1 calc R . . . .
C33 C 0.6211(3) 0.8996(3) 0.7767(3) 0.0377(7) Uani 1 1 d . . . . .
H33A H 0.6252 0.8653 0.7141 0.045 Uiso 1 1 calc R . . . .
H33B H 0.6711 0.8850 0.8361 0.045 Uiso 1 1 calc R . . . .
C36 C 0.4848(3) 0.9513(3) 0.7940(3) 0.0406(8) Uani 1 1 d . . . . .
H36A H 0.4572 0.9409 0.8391 0.049 Uiso 1 1 calc R . . . .
H36B H 0.4269 0.9616 0.7355 0.049 Uiso 1 1 calc R . . . .
C01V C -0.0518(3) 0.9466(4) 0.2968(4) 0.0530(11) Uani 1 1 d . . . . .
H01A H -0.0927 0.9201 0.3253 0.064 Uiso 1 1 calc R . . . .
H01B H -0.1026 0.9612 0.2380 0.064 Uiso 1 1 calc R . . . .
C01W C 0.0836(4) 0.9357(3) 0.2640(3) 0.0493(9) Uani 1 1 d . . . . .
H01C H 0.0563 0.9471 0.1986 0.059 Uiso 1 1 calc R . . . .
H01D H 0.1384 0.9017 0.2697 0.059 Uiso 1 1 calc R . . . .
C01X C 0.1343(3) 1.0318(3) 0.3591(3) 0.0480(10) Uani 1 1 d . . . . .
H01E H 0.2007 1.0318 0.4195 0.058 Uiso 1 1 calc R . . . .
H01F H 0.1557 1.0879 0.3432 0.058 Uiso 1 1 calc R . . . .
C01Y C 0.0477(4) 1.0400(3) 0.3845(3) 0.0584(12) Uani 1 1 d . . . . .
H01G H 0.0297 1.1008 0.3827 0.070 Uiso 1 1 calc R . . . .
H01H H 0.0718 1.0410 0.4556 0.070 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 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.0687 2.1097 '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 V1 Cl1 175.79(5) 2_566 . ?
O1 V1 O6 85.26(6) 2_566 . ?
O1 V1 O7 87.47(7) 2_566 . ?
O4 V1 Cl1 91.55(5) . . ?
O4 V1 O1 90.44(6) . 2_566 ?
O4 V1 O6 172.88(7) . . ?
O4 V1 O7 88.22(7) . . ?
O5 V1 Cl1 93.86(5) . . ?
O5 V1 O1 89.72(7) . 2_566 ?
O5 V1 O4 93.75(7) . . ?
O5 V1 O6 91.90(7) . . ?
O5 V1 O7 176.58(7) . . ?
O6 V1 Cl1 92.38(5) . . ?
O6 V1 O7 85.93(7) . . ?
O7 V1 Cl1 88.88(5) . . ?
O12 V2 Cl2 90.52(5) . . ?
O12 V2 O8 92.47(7) . 2_667 ?
O12 V2 O14 89.04(7) . . ?
O12 V2 O13 174.71(7) . . ?
O11 V2 Cl2 94.57(5) . . ?
O11 V2 O12 92.65(7) . . ?
O11 V2 O8 88.80(7) . 2_667 ?
O11 V2 O14 175.43(7) . . ?
O11 V2 O13 91.66(7) . . ?
O8 V2 Cl2 175.39(5) 2_667 . ?
O8 V2 O14 86.88(7) 2_667 . ?
O8 V2 O13 84.55(7) 2_667 . ?
O14 V2 Cl2 89.66(5) . . ?
O13 V2 Cl2 92.20(5) . . ?
O13 V2 O14 86.44(7) . . ?
O1 P1 O4 117.83(9) . . ?
O1 P1 O3 103.47(9) . . ?
O1 P1 O2 107.83(9) . . ?
O4 P1 O3 110.45(9) . . ?
O4 P1 O2 110.97(9) . . ?
O2 P1 O3 105.38(9) . . ?
O12 P2 O10 110.84(9) . . ?
O12 P2 O9 111.18(9) . . ?
O8 P2 O12 117.65(9) . . ?
O8 P2 O10 103.29(9) . . ?
O8 P2 O9 107.04(9) . . ?
O9 P2 O10 105.98(9) . . ?
P2 O12 V2 139.81(10) . . ?
P1 O1 V1 137.39(10) . 2_566 ?
P1 O4 V1 139.10(10) . . ?
C6 O5 V1 127.95(14) . . ?
C1 O3 P1 122.94(14) . . ?
C22 O11 V2 126.94(14) . . ?
P2 O8 V2 138.83(10) . 2_667 ?
C17 O10 P2 124.90(14) . . ?
C12 O6 V1 125.91(14) . . ?
C9 O6 V1 124.06(15) . . ?
C9 O6 C12 108.78(19) . . ?
C29 O14 V2 125.41(13) . . ?
C32 O14 V2 125.31(14) . . ?
C32 O14 C29 108.44(17) . . ?
C23 O9 P2 125.24(15) . . ?
C7 O2 P1 125.10(14) . . ?
C37 O7 V1 126.47(14) . . ?
C40 O7 V1 124.48(14) . . ?
C40 O7 C37 108.50(18) . . ?
C28 O13 V2 126.20(14) . . ?
C25 O13 V2 122.50(14) . . ?
C25 O13 C28 109.63(18) . . ?
O3 C1 C6 118.9(2) . . ?
O3 C1 C2 119.6(2) . . ?
C2 C1 C6 121.3(2) . . ?
C2 C3 Cl4 120.03(18) . . ?
C4 C3 Cl4 120.72(18) . . ?
C4 C3 C2 119.2(2) . . ?
O5 C6 C1 121.9(2) . . ?
O5 C6 C5 120.8(2) . . ?
C5 C6 C1 117.2(2) . . ?
O10 C17 C22 119.3(2) . . ?
O10 C17 C18 119.6(2) . . ?
C18 C17 C22 120.8(2) . . ?
O11 C22 C17 121.5(2) . . ?
O11 C22 C21 120.4(2) . . ?
C21 C22 C17 118.1(2) . . ?
C17 C18 Cl7 118.75(19) . . ?
C17 C18 C19 120.4(2) . . ?
C19 C18 Cl7 120.87(19) . . ?
C1 C2 Cl3 118.62(18) . . ?
C1 C2 C3 120.6(2) . . ?
C3 C2 Cl3 120.79(18) . . ?
C6 C5 Cl6 118.04(18) . . ?
C4 C5 Cl6 120.72(18) . . ?
C4 C5 C6 121.2(2) . . ?
C3 C4 Cl5 119.38(18) . . ?
C3 C4 C5 120.4(2) . . ?
C5 C4 Cl5 120.25(19) . . ?
C33 O15 C36 109.5(3) . . ?
C01W O16 C01V 105.0(3) . . ?
C22 C21 Cl10 117.88(18) . . ?
C20 C21 Cl10 121.10(19) . . ?
C20 C21 C22 121.0(2) . . ?
C18 C19 Cl8 120.6(2) . . ?
C20 C19 Cl8 119.97(19) . . ?
C20 C19 C18 119.4(2) . . ?
C21 C20 Cl9 119.4(2) . . ?
C19 C20 Cl9 120.29(19) . . ?
C19 C20 C21 120.3(2) . . ?
O6 C12 C11 104.03(19) . . ?
O14 C29 C30 105.65(19) . . ?
O13 C28 C27 104.22(19) . . ?
O9 C23 C24 110.0(2) . . ?
O2 C7 C8 110.13(19) . . ?
O14 C32 C31 102.85(19) . . ?
C28 C27 C26 101.8(2) . . ?
O13 C25 C26 105.5(2) . . ?
C9 C10 C11 104.7(2) . . ?
O7 C37 C38 105.3(2) . . ?
C12 C11 C10 102.8(2) . . ?
C25 C26 C27 103.0(2) . . ?
C29 C30 C31 104.1(2) . . ?
C32 C31 C30 102.1(2) . . ?
O7 C40 C39 103.0(2) . . ?
O6 C9 C10 107.1(2) . . ?
C39 C38 C37 104.1(2) . . ?
C40 C39 C38 102.1(2) . . ?
C33 C34 C35 102.3(3) . . ?
C34 C35 C36 101.9(3) . . ?
O15 C33 C34 106.4(3) . . ?
O15 C36 C35 107.1(3) . . ?
O16 C01V C01Y 104.6(3) . . ?
O16 C01W C01X 106.6(3) . . ?
C01Y C01X C01W 105.3(3) . . ?
C01X C01Y C01V 104.0(3) . . ?
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
V1 Cl1 2.3491(6) . ?
V1 O1 2.0263(16) 2_566 ?
V1 O4 2.0123(16) . ?
V1 O5 1.9022(16) . ?
V1 O6 2.0534(17) . ?
V1 O7 2.0564(17) . ?
V2 Cl2 2.3450(6) . ?
V2 O12 2.0106(16) . ?
V2 O11 1.8976(16) . ?
V2 O8 2.0153(16) 2_667 ?
V2 O14 2.0592(16) . ?
V2 O13 2.0509(17) . ?
P1 O1 1.4917(16) . ?
P1 O4 1.4985(16) . ?
P1 O3 1.6116(16) . ?
P1 O2 1.5667(16) . ?
Cl3 C2 1.728(2) . ?
Cl4 C3 1.725(2) . ?
Cl6 C5 1.720(2) . ?
Cl10 C21 1.716(2) . ?
P2 O12 1.4990(16) . ?
P2 O8 1.4885(16) . ?
P2 O10 1.6136(16) . ?
P2 O9 1.5644(17) . ?
Cl5 C4 1.727(2) . ?
Cl7 C18 1.726(3) . ?
Cl9 C20 1.731(2) . ?
Cl8 C19 1.724(2) . ?
O1 V1 2.0262(16) 2_566 ?
O5 C6 1.318(3) . ?
O3 C1 1.382(3) . ?
O11 C22 1.322(3) . ?
O8 V2 2.0154(16) 2_667 ?
O10 C17 1.380(3) . ?
O6 C12 1.462(3) . ?
O6 C9 1.445(3) . ?
O14 C29 1.466(3) . ?
O14 C32 1.460(3) . ?
O9 C23 1.464(3) . ?
O2 C7 1.467(3) . ?
O7 C37 1.465(3) . ?
O7 C40 1.464(3) . ?
O13 C28 1.469(3) . ?
O13 C25 1.461(3) . ?
C1 C6 1.408(3) . ?
C1 C2 1.388(3) . ?
C3 C2 1.390(3) . ?
C3 C4 1.389(3) . ?
C6 C5 1.406(3) . ?
C17 C22 1.405(3) . ?
C17 C18 1.392(3) . ?
C22 C21 1.401(3) . ?
C18 C19 1.395(4) . ?
C5 C4 1.395(3) . ?
O15 C33 1.419(4) . ?
O15 C36 1.425(4) . ?
O16 C01V 1.429(5) . ?
O16 C01W 1.415(5) . ?
C21 C20 1.394(3) . ?
C19 C20 1.388(4) . ?
C12 C11 1.510(4) . ?
C29 C30 1.529(3) . ?
C28 C27 1.513(4) . ?
C8 C7 1.511(3) . ?
C23 C24 1.505(4) . ?
C32 C31 1.509(4) . ?
C27 C26 1.531(4) . ?
C25 C26 1.512(4) . ?
C10 C11 1.523(4) . ?
C10 C9 1.506(4) . ?
C37 C38 1.529(4) . ?
C30 C31 1.530(4) . ?
C40 C39 1.499(4) . ?
C38 C39 1.526(5) . ?
C34 C35 1.514(5) . ?
C34 C33 1.506(5) . ?
C35 C36 1.520(5) . ?
C01V C01Y 1.535(7) . ?
C01W C01X 1.491(5) . ?
C01X C01Y 1.489(6) . ?
