#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/19/8101944.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_8101944
loop_
_publ_author_name
'Shi, X.-Y.'
'Wei, J.-F.'
_publ_section_title
;
Crystal structure of 1,3-bis(triphenylphosphonium)propane tetrakis
(peroxo)tungstate tetrahydrate, [C₃H₆{P(C₆H₅)₃}₂][WO₈] 
· 4H₂O
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              148
_journal_page_last               150
_journal_volume                  221
_journal_year                    2006
_chemical_formula_sum            'C39 H44 O12 P2 W'
_chemical_formula_weight         950.53
_chemical_name_systematic
; 
 1,3-bis(triphenylphosphonium)propane tetrakis(peroxo)tungstate tetrahydrate
;
_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                 123.975(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.9854(12)
_cell_length_b                   13.3294(5)
_cell_length_c                   23.1584(10)
_cell_measurement_temperature    296(2)
_cell_volume                     8187.9(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker Smart 1000 CCD'
_diffrn_measurement_method       omega/phi
_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  0.0537
_diffrn_reflns_av_sigmaI/netI    0.0778
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20719
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    2.954
_exptl_absorpt_correction_T_max  0.5732
_exptl_absorpt_correction_T_min  0.5105
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3840
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.738
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         7815
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0407
_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)+(0.0500P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.1051
_reflns_number_gt                5238
_reflns_number_total             7815
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1740.cff
_cod_data_source_block           xb0599m
_cod_original_sg_symbol_H-M      C12/c1
_cod_database_code               8101944
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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.182318(8) 0.584849(16) 0.249965(13) 0.04566(10) Uani 1 8 f d . . .
P1 P 0.75350(5) 0.01798(9) 0.58269(7) 0.0393(3) Uani 1 8 f d . . .
P2 P 0.89104(5) 0.05534(11) 0.86803(8) 0.0421(3) Uani 1 8 f d . . .
C1 C 0.6862(2) 0.0239(4) 0.5239(3) 0.0411(12) Uani 1 8 f d . . .
C2 C 0.6644(2) 0.0029(4) 0.4537(3) 0.0568(16) Uani 1 8 f d . . .
H2 H 0.6845 -0.0110 0.4374 0.068 Uiso 1 8 f calc R . .
C3 C 0.6119(2) 0.0029(5) 0.4081(3) 0.0673(18) Uani 1 8 f d . . .
H3 H 0.5970 -0.0130 0.3614 0.081 Uiso 1 8 f calc R . .
C4 C 0.5827(2) 0.0259(5) 0.4314(4) 0.0667(18) Uani 1 8 f d . . .
H4 H 0.5479 0.0270 0.4005 0.080 Uiso 1 8 f calc R . .
C5 C 0.6038(2) 0.0474(6) 0.4991(4) 0.075(2) Uani 1 8 f d . . .
H5 H 0.5832 0.0636 0.5144 0.091 Uiso 1 8 f calc R . .
C6 C 0.6554(2) 0.0456(5) 0.5459(3) 0.0610(17) Uani 1 8 f d . . .
H6 H 0.6694 0.0593 0.5927 0.073 Uiso 1 8 f calc R . .
C7 C 0.78342(19) 0.0795(4) 0.5453(3) 0.0439(13) Uani 1 8 f d . . .
C8 C 0.8054(2) 0.1733(4) 0.5698(3) 0.0574(16) Uani 1 8 f d . . .
H8 H 0.8052 0.2041 0.6057 0.069 Uiso 1 8 f calc R . .
C9 C 0.8275(3) 0.2198(5) 0.5401(4) 0.077(2) Uani 1 8 f d . . .
H9 H 0.8433 0.2814 0.5574 0.093 Uiso 1 8 f calc R . .
C10 C 0.8267(3) 0.1785(6) 0.4876(4) 0.081(2) Uani 1 8 f d . . .
H10 H 0.8419 0.2109 0.4684 0.097 Uiso 1 8 f calc R . .
C11 C 0.8035(3) 0.0886(6) 0.4616(4) 0.076(2) Uani 1 8 f d . . .
H11 H 0.8017 0.0615 0.4233 0.091 Uiso 1 8 f calc R . .
C12 C 0.7829(2) 0.0377(5) 0.4910(3) 0.0624(17) Uani 1 8 f d . . .
H12 H 0.7686 -0.0252 0.4742 0.075 Uiso 1 8 f calc R . .
C13 C 0.8138(3) -0.1475(5) 0.6074(5) 0.111(3) Uani 1 8 f d . . .
H13 H 0.8333 -0.1065 0.5987 0.133 Uiso 1 8 f calc R . .
C14 C 0.7720(2) -0.1114(4) 0.6003(3) 0.0446(13) Uani 1 8 f d . . .
C15 C 0.7446(3) -0.1733(5) 0.6155(4) 0.077(2) Uani 1 8 f d . . .
H15 H 0.7158 -0.1495 0.6118 0.092 Uiso 1 8 f calc R . .
C16 C 0.7604(3) -0.2709(5) 0.6362(4) 0.082(2) Uani 1 8 f d . . .
H16 H 0.7427 -0.3121 0.6478 0.099 Uiso 1 8 f calc R . .
C17 C 0.7997(3) -0.3063(5) 0.6399(4) 0.084(2) Uani 1 8 f d . . .
H17 H 0.8084 -0.3735 0.6510 0.101 Uiso 1 8 f calc R . .
C18 C 0.8277(4) -0.2461(6) 0.6278(7) 0.141(5) Uani 1 8 f d . . .
H18 H 0.8569 -0.2711 0.6332 0.170 Uiso 1 8 f calc R . .
C19 C 0.77038(19) 0.0746(4) 0.6630(3) 0.0453(13) Uani 1 8 f d . . .
H19A H 0.7635 0.1459 0.6555 0.054 Uiso 1 8 f calc R . .
H19B H 0.7491 0.0468 0.6767 0.054 Uiso 1 8 f calc R . .
C20 C 0.8258(2) 0.0596(4) 0.7230(3) 0.0479(14) Uani 1 8 f d . . .
H20A H 0.8475 0.0973 0.7139 0.058 Uiso 1 8 f calc R . .
H20B H 0.8347 -0.0108 0.7270 0.058 Uiso 1 8 f calc R . .
C21 C 0.8331(2) 0.0964(4) 0.7913(3) 0.0443(13) Uani 1 8 f d . . .
H21A H 0.8052 0.0724 0.7931 0.053 Uiso 1 8 f calc R . .
H21B H 0.8321 0.1692 0.7910 0.053 Uiso 1 8 f calc R . .
C22 C 0.9437(2) 0.0996(5) 0.8679(3) 0.0542(16) Uani 1 8 f d . . .
C23 C 0.9709(2) 0.1796(5) 0.9063(4) 0.079(2) Uani 1 8 f d . . .
H23 H 0.9626 0.2114 0.9344 0.095 Uiso 1 8 f calc R . .
C24 C 1.0110(4) 0.2153(8) 0.9046(7) 0.128(4) Uani 1 8 f d . . .
H24 H 1.0287 0.2708 0.9316 0.153 Uiso 1 8 f calc R . .
C25 C 1.0244(5) 0.1747(14) 0.8672(8) 0.156(7) Uani 1 8 f d . . .
H25 H 1.0520 0.1988 0.8679 0.187 Uiso 1 8 f calc R . .
C26 C 0.9970(4) 0.0950(14) 0.8263(5) 0.158(7) Uani 1 8 f d . . .
H26 H 1.0051 0.0676 0.7969 0.189 Uiso 1 8 f calc R . .
C27 C 0.9567(3) 0.0525(8) 0.8271(4) 0.095(3) Uani 1 8 f d . . .
H27 H 0.9398 -0.0044 0.8013 0.114 Uiso 1 8 f calc R . .
C28 C 0.8949(2) 0.1069(4) 0.9413(3) 0.0471(14) Uani 1 8 f d . . .
C29 C 0.9151(2) 0.0509(6) 1.0026(4) 0.0702(19) Uani 1 8 f d . . .
H29 H 0.9237 -0.0161 1.0040 0.084 Uiso 1 8 f calc R . .
C30 C 0.9221(3) 0.0977(7) 1.0622(4) 0.095(3) Uani 1 8 f d . . .
H30 H 0.9359 0.0619 1.1035 0.114 Uiso 1 8 f calc R . .
C31 C 0.9088(3) 0.1946(8) 1.0588(5) 0.104(3) Uani 1 8 f d . . .
H31 H 0.9130 0.2248 1.0979 0.125 Uiso 1 8 f calc R . .
C32 C 0.8890(4) 0.2498(7) 0.9986(5) 0.105(3) Uani 1 8 f d . . .
H32 H 0.8815 0.3173 0.9980 0.126 Uiso 1 8 f calc R . .
C33 C 0.8805(3) 0.2055(5) 0.9394(4) 0.082(2) Uani 1 8 f d . . .
H33 H 0.8651 0.2416 0.8980 0.098 Uiso 1 8 f calc R . .
C34 C 0.8919(2) -0.0794(4) 0.8691(3) 0.0494(14) Uani 1 8 f d . . .
C35 C 0.8472(2) -0.1322(4) 0.8369(3) 0.0515(15) Uani 1 8 f d . . .
H35 H 0.8169 -0.0977 0.8174 0.062 Uiso 1 8 f calc R . .
C36 C 0.8470(3) -0.2357(4) 0.8333(4) 0.0650(18) Uani 1 8 f d . . .
H36 H 0.8166 -0.2705 0.8103 0.078 Uiso 1 8 f calc R . .
C37 C 0.8912(3) -0.2861(5) 0.8635(4) 0.079(2) Uani 1 8 f d . . .
H37 H 0.8910 -0.3557 0.8602 0.095 Uiso 1 8 f calc R . .
C38 C 0.9360(3) -0.2358(5) 0.8989(5) 0.100(3) Uani 1 8 f d . . .
H38 H 0.9662 -0.2713 0.9216 0.120 Uiso 1 8 f calc R . .
C39 C 0.9366(3) -0.1303(5) 0.9009(4) 0.081(2) Uani 1 8 f d . . .
H39 H 0.9670 -0.0956 0.9237 0.097 Uiso 1 8 f calc R . .
O1 O 0.2049(2) 0.4691(3) 0.2248(3) 0.0845(15) Uani 1 8 f d . . .
O2 O 0.23814(16) 0.4901(3) 0.3002(3) 0.0634(12) Uani 1 8 f d . . .
O3 O 0.22270(17) 0.6774(3) 0.2354(3) 0.0763(14) Uani 1 8 f d . . .
O4 O 0.22661(19) 0.6948(3) 0.3023(3) 0.0869(15) Uani 1 8 f d . . .
O5 O 0.13943(19) 0.5011(4) 0.2667(3) 0.0904(17) Uani 1 8 f d . . .
O6 O 0.1685(2) 0.5760(4) 0.3212(3) 0.0888(16) Uani 1 8 f d . . .
O7 O 0.12403(16) 0.6730(4) 0.1926(3) 0.0782(14) Uani 1 8 f d . . .
O8 O 0.1288(2) 0.5944(4) 0.1517(3) 0.0868(15) Uani 1 8 f d . . .
O9 O 0.0000 0.5927(9) 0.2500 0.165(5) Uani 1 4 e d S . .
O10 O 0.0280(3) 0.5302(9) 0.0744(5) 0.200(4) Uani 1 8 f d . . .
O11 O 0.0854(2) 0.7073(6) 0.2828(4) 0.140(3) Uani 1 8 f d . . .
O12A O 0.0404(5) 0.4592(12) 0.2011(7) 0.114(6) Uiso 0.51(2) 8 f d P . .
O13A O 0.0000 0.300(2) 0.2500 0.225(16) Uiso 0.51(2) 4 e d SP . .
O12B O 0.0456(9) 0.387(3) 0.2226(14) 0.227(12) Uiso 0.49(2) 8 f d P . .
O13B O 0.0328(13) 0.162(3) 0.2527(18) 0.161(14) Uiso 0.246(10) 8 f 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'
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'
W W -0.8490 6.8722 '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
C19 P1 C14 107.4(3) . . ?
C19 P1 C1 107.9(3) . . ?
C14 P1 C1 108.6(2) . . ?
C19 P1 C7 112.0(3) . . ?
C14 P1 C7 110.4(3) . . ?
C1 P1 C7 110.4(2) . . ?
C28 P2 C22 108.3(3) . . ?
C28 P2 C21 108.1(3) . . ?
C22 P2 C21 110.6(3) . . ?
C28 P2 C34 112.5(3) . . ?
C22 P2 C34 108.8(3) . . ?
C21 P2 C34 108.6(3) . . ?
C6 C1 C2 118.9(5) . . ?
C6 C1 P1 122.3(4) . . ?
C2 C1 P1 118.8(4) . . ?
C1 C2 C3 119.2(6) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C4 C3 C2 120.4(6) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C5 C4 C3 120.5(6) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 120.8(7) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 120.3(6) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C12 C7 C8 119.0(6) . . ?
C12 C7 P1 121.2(4) . . ?
C8 C7 P1 119.7(5) . . ?
C9 C8 C7 119.0(6) . . ?
C9 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
C10 C9 C8 121.3(7) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C9 C10 C11 120.0(7) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C12 120.9(7) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C11 C12 C7 119.7(6) . . ?
C11 C12 H12 120.1 . . ?
C7 C12 H12 120.2 . . ?
C14 C13 C18 119.4(7) . . ?
C14 C13 H13 120.3 . . ?
C18 C13 H13 120.3 . . ?
C13 C14 C15 118.9(6) . . ?
C13 C14 P1 123.5(5) . . ?
C15 C14 P1 117.0(5) . . ?
C16 C15 C14 119.2(6) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C17 C16 C15 121.3(7) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C16 C17 C18 120.1(7) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C13 120.9(7) . . ?
C17 C18 H18 119.6 . . ?
C13 C18 H18 119.6 . . ?
C20 C19 P1 114.3(4) . . ?
C20 C19 H19A 108.7 . . ?
P1 C19 H19A 108.7 . . ?
C20 C19 H19B 108.7 . . ?
P1 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
C19 C20 C21 108.8(4) . . ?
C19 C20 H20A 109.9 . . ?
C21 C20 H20A 109.9 . . ?
C19 C20 H20B 109.9 . . ?
C21 C20 H20B 109.9 . . ?
H20A C20 H20B 108.3 . . ?
C20 C21 P2 113.5(4) . . ?
C20 C21 H21A 108.9 . . ?
P2 C21 H21A 108.9 . . ?
C20 C21 H21B 108.9 . . ?
P2 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
C23 C22 C27 118.9(7) . . ?
C23 C22 P2 121.3(5) . . ?
C27 C22 P2 119.8(6) . . ?
C22 C23 C24 121.1(9) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C25 C24 C23 122.5(12) . . ?
C25 C24 H24 118.7 . . ?
C23 C24 H24 118.7 . . ?
C24 C25 C26 118.0(12) . . ?
C24 C25 H25 121.0 . . ?
C26 C25 H25 121.0 . . ?
C25 C26 C27 122.5(12) . . ?
C25 C26 H26 118.8 . . ?
C27 C26 H26 118.8 . . ?
C22 C27 C26 116.8(10) . . ?
C22 C27 H27 121.6 . . ?
C26 C27 H27 121.6 . . ?
C33 C28 C29 119.7(6) . . ?
C33 C28 P2 119.6(5) . . ?
C29 C28 P2 120.6(5) . . ?
C28 C29 C30 119.1(7) . . ?
C28 C29 H29 120.5 . . ?
C30 C29 H29 120.5 . . ?
C31 C30 C29 119.5(8) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C30 C31 C32 121.5(8) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 H31 119.3 . . ?
C33 C32 C31 120.2(8) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C32 C33 C28 119.9(7) . . ?
C32 C33 H33 120.0 . . ?
C28 C33 H33 120.0 . . ?
C39 C34 C35 119.6(5) . . ?
C39 C34 P2 120.5(5) . . ?
C35 C34 P2 120.0(4) . . ?
C34 C35 C36 120.7(6) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C37 C36 C35 119.7(6) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C36 C37 C38 120.6(6) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C37 C38 C39 120.0(7) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C34 C39 C38 119.2(7) . . ?
C34 C39 H39 120.4 . . ?
C38 C39 H39 120.4 . . ?
O4 W1 O1 122.1(2) . . ?
O4 W1 O6 87.0(3) . . ?
O1 W1 O6 120.8(2) . . ?
O4 W1 O8 123.0(2) . . ?
O1 W1 O8 86.1(2) . . ?
O6 W1 O8 122.1(2) . . ?
O4 W1 O3 45.6(2) . . ?
O1 W1 O3 93.3(2) . . ?
O6 W1 O3 132.5(3) . . ?
O8 W1 O3 89.5(2) . . ?
O4 W1 O2 90.6(2) . . ?
O1 W1 O2 44.72(19) . . ?
O6 W1 O2 91.24(19) . . ?
O8 W1 O2 130.8(2) . . ?
O3 W1 O2 92.23(18) . . ?
O4 W1 O7 93.2(2) . . ?
O1 W1 O7 130.5(2) . . ?
O6 W1 O7 91.7(2) . . ?
O8 W1 O7 44.4(2) . . ?
O3 W1 O7 88.54(19) . . ?
O2 W1 O7 175.2(2) . . ?
O4 W1 O5 131.1(3) . . ?
O1 W1 O5 91.5(2) . . ?
O6 W1 O5 44.0(2) . . ?
O8 W1 O5 90.8(2) . . ?
O3 W1 O5 175.2(2) . . ?
O2 W1 O5 91.25(18) . . ?
O7 W1 O5 88.26(19) . . ?
O2 O1 W1 68.6(2) . . ?
O1 O2 W1 66.7(2) . . ?
O4 O3 W1 66.4(2) . . ?
O3 O4 W1 68.0(2) . . ?
O6 O5 W1 66.8(3) . . ?
O5 O6 W1 69.1(3) . . ?
O8 O7 W1 67.0(3) . . ?
O7 O8 W1 68.6(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
P1 C19 1.788(6) . ?
P1 C14 1.794(5) . ?
P1 C1 1.795(5) . ?
P1 C7 1.807(6) . ?
P2 C28 1.771(6) . ?
P2 C22 1.788(6) . ?
P2 C21 1.792(5) . ?
P2 C34 1.796(5) . ?
C1 C6 1.367(8) . ?
C1 C2 1.394(8) . ?
C2 C3 1.397(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.348(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.346(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.380(8) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C12 1.367(8) . ?
C7 C8 1.390(7) . ?
C8 C9 1.377(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.323(10) . ?
C9 H9 0.9300 . ?
C10 C11 1.358(10) . ?
C10 H10 0.9300 . ?
C11 C12 1.363(9) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.342(9) . ?
C13 C18 1.383(10) . ?
C13 H13 0.9300 . ?
C14 C15 1.387(8) . ?
C15 C16 1.381(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.298(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.346(11) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.536(7) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.546(8) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.349(9) . ?
C22 C27 1.376(10) . ?
C23 C24 1.388(12) . ?
C23 H23 0.9300 . ?
C24 C25 1.281(17) . ?
C24 H24 0.9300 . ?
C25 C26 1.366(19) . ?
C25 H25 0.9300 . ?
C26 C27 1.419(14) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C33 1.384(8) . ?
C28 C29 1.402(8) . ?
C29 C30 1.412(10) . ?
C29 H29 0.9300 . ?
C30 C31 1.348(11) . ?
C30 H30 0.9300 . ?
C31 C32 1.379(11) . ?
C31 H31 0.9300 . ?
C32 C33 1.372(10) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C39 1.368(8) . ?
C34 C35 1.379(8) . ?
C35 C36 1.382(8) . ?
C35 H35 0.9300 . ?
C36 C37 1.354(9) . ?
C36 H36 0.9300 . ?
C37 C38 1.367(10) . ?
C37 H37 0.9300 . ?
C38 C39 1.407(9) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
W1 O4 1.925(5) . ?
W1 O1 1.928(4) . ?
W1 O6 1.936(5) . ?
W1 O8 1.941(5) . ?
W1 O3 1.947(4) . ?
W1 O2 1.953(4) . ?
W1 O7 1.963(4) . ?
W1 O5 1.968(4) . ?
O1 O2 1.477(6) . ?
O3 O4 1.501(7) . ?
O5 O6 1.464(7) . ?
O7 O8 1.477(7) . ?
O12A O12B 1.05(3) . ?
