#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/17/4511745.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_4511745
loop_
_publ_author_name
'Li, Shaobin'
'Ma, Huiyuan'
'Pang, Haijun'
'Zhang, Li'
_publ_section_title
;
 Assembly of Six Polyoxometalate-Based Hybrid Compounds from a Simple
 Supramolecule to a Complicated Pseudorotaxane Framework via Tuning the pH
 of the Reaction Systems
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4450
_journal_paper_doi               10.1021/cg5005352
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C49 H48 Cu2 N14 O40 P W12, 0.5(C14 H14 N4)'
_chemical_formula_sum            'C56 H55 Cu2 N16 O40 P W12'
_chemical_formula_weight         3956.31
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 99.291(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   15.117(5)
_cell_length_b                   24.346(5)
_cell_length_c                   24.353(5)
_cell_measurement_reflns_used    9957
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      2.17
_cell_volume                     8845(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SMART'
_computing_publication_material  'Bruker SMART'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0606
_diffrn_reflns_av_sigmaI/netI    0.0701
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            44158
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.19
_exptl_absorpt_coefficient_mu    16.111
_exptl_absorpt_correction_T_max  0.015
_exptl_absorpt_correction_T_min  0.008
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_density_diffrn    2.971
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7136.0
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         14.159
_refine_diff_density_min         -3.467
_refine_diff_density_rms         0.611
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1144
_refine_ls_number_reflns         15446
_refine_ls_number_restraints     411
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.1071
_refine_ls_R_factor_gt           0.0835
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0776P)²+1541.6389P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2230
_refine_ls_wR_factor_ref         0.2372
_reflns_number_gt                11654
_reflns_number_total             15568
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5005352_si_002.cif
_cod_data_source_block           compound4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4511742--4511747.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C56 H55 Cu2 N16 O40 P W12 '
_cod_database_code               4511745
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
W1 W 0.14265(7) 0.30069(5) 0.57550(5) 0.0198(3) Uani 1 1 d . .
W2 W 0.22648(8) 0.24471(5) 0.77655(4) 0.0192(3) Uani 1 1 d . .
W3 W 0.54856(8) 0.30993(5) 0.66436(5) 0.0227(3) Uani 1 1 d . .
W4 W 0.24096(8) 0.17050(5) 0.53703(5) 0.0231(3) Uani 1 1 d . .
W5 W 0.12755(7) 0.17731(5) 0.65926(5) 0.0193(3) Uani 1 1 d . .
W6 W 0.44026(8) 0.23609(5) 0.53996(5) 0.0215(3) Uani 1 1 d . .
W7 W 0.44210(8) 0.31460(5) 0.77796(5) 0.0208(3) Uani 1 1 d . .
W8 W 0.53569(7) 0.19399(5) 0.74186(5) 0.0188(3) Uani 1 1 d . .
W9 W 0.34446(8) 0.36611(5) 0.57983(5) 0.0232(3) Uani 1 1 d . .
W10 W 0.31945(8) 0.12621(5) 0.74042(5) 0.0247(3) Uani 1 1 d . .
W11 W 0.43007(8) 0.11974(5) 0.61712(5) 0.0220(3) Uani 1 1 d . .
W12 W 0.23811(8) 0.36821(5) 0.69235(5) 0.0260(3) Uani 1 1 d U .
Cu1 Cu 0.0866(2) 0.25089(12) 0.90785(12) 0.0110(6) Uani 1 1 d U .
Cu2 Cu 0.3576(3) 0.99399(18) 0.70697(17) 0.0351(9) Uani 1 1 d U .
P1 P 0.3354(5) 0.2463(3) 0.6592(3) 0.020 Uiso 1 1 d . .
O1 O 0.1990(12) 0.4233(7) 0.7216(8) 0.018(4) Uani 1 1 d . .
O2 O 0.1773(12) 0.2572(7) 0.8328(7) 0.015(4) Uani 1 1 d U .
O3 O 0.2021(12) 0.3099(7) 0.7354(7) 0.017(4) Uani 1 1 d . .
O4 O 0.1258(12) 0.2111(8) 0.7292(7) 0.020(4) Uani 1 1 d . .
O5 O 0.0256(12) 0.1469(9) 0.6492(8) 0.025(5) Uani 1 1 d . .
O6 O 0.2712(12) 0.1722(7) 0.7907(7) 0.016(4) Uani 1 1 d U .
O7 O 0.1964(12) 0.1203(7) 0.7003(7) 0.016(4) Uani 1 1 d U .
O8 O 0.3210(12) 0.0661(8) 0.7751(7) 0.020(4) Uani 1 1 d . .
O9 O 0.1078(14) 0.2459(8) 0.6241(8) 0.023(4) Uani 1 1 d . .
O10 O 0.2788(11) 0.2131(7) 0.6927(7) 0.009(3) Uani 1 1 d U .
O11 O 0.1794(12) 0.1539(8) 0.5970(7) 0.018(4) Uani 1 1 d . .
O12 O 0.3582(12) 0.1050(8) 0.6733(8) 0.018(4) Uani 1 1 d . .
O13 O 0.1762(14) 0.1398(9) 0.4821(9) 0.033(5) Uani 1 1 d . .
O14 O 0.3249(12) 0.1149(8) 0.5643(8) 0.020(4) Uani 1 1 d U .
O15 O 0.4794(13) 0.0590(8) 0.6115(8) 0.025(5) Uani 1 1 d . .
O16 O 0.5095(12) 0.1551(7) 0.6744(7) 0.015(4) Uani 1 1 d U .
O17 O 0.3325(13) 0.2025(8) 0.5016(8) 0.021(4) Uani 1 1 d U .
O18 O 0.4781(12) 0.1639(8) 0.5633(8) 0.019(4) Uani 1 1 d . .
O19 O 0.4975(13) 0.2488(8) 0.4880(8) 0.022(4) Uani 1 1 d U .
O20 O 0.5226(12) 0.2638(8) 0.6007(8) 0.019(4) Uani 1 1 d . .
O21 O 0.6421(14) 0.3425(9) 0.6542(9) 0.028(5) Uani 1 1 d U .
O22 O 0.3664(14) 0.4189(9) 0.5400(8) 0.028(5) Uani 1 1 d U .
O23 O 0.2971(11) 0.4029(7) 0.6375(7) 0.013(3) Uani 1 1 d U .
O24 O 0.2240(13) 0.3479(8) 0.5468(8) 0.021(4) Uani 1 1 d U .
O25 O 0.4519(13) 0.3587(8) 0.6286(8) 0.022(4) Uani 1 1 d U .
O26 O 0.5985(12) 0.2483(8) 0.7057(7) 0.017(4) Uani 1 1 d . .
O27 O 0.5267(14) 0.3402(8) 0.7320(8) 0.026(5) Uani 1 1 d . .
O28 O 0.3794(12) 0.3031(8) 0.5411(7) 0.019(4) Uani 1 1 d . .
O29 O 0.3539(11) 0.2092(7) 0.6096(7) 0.011(3) Uani 1 1 d U .
O30 O 0.1875(12) 0.2421(8) 0.5371(8) 0.020(4) Uani 1 1 d . .
O31 O 0.1410(13) 0.3511(8) 0.6346(8) 0.021(4) Uani 1 1 d U .
O32 O 0.3437(12) 0.2717(7) 0.7967(7) 0.017(4) Uani 1 1 d . .
O33 O 0.4758(15) 0.3497(9) 0.8368(9) 0.034(5) Uani 1 1 d . .
O34 O 0.3524(11) 0.3595(7) 0.7357(7) 0.011(3) Uani 1 1 d U .
O35 O 0.2872(11) 0.2955(8) 0.6368(7) 0.015(4) Uani 1 1 d . .
O36 O 0.4244(12) 0.2580(7) 0.6947(7) 0.014(4) Uani 1 1 d . .
O37 O 0.5171(12) 0.2500(8) 0.7936(7) 0.019(4) Uani 1 1 d . .
O38 O 0.0438(13) 0.3148(8) 0.5340(8) 0.022(4) Uani 1 1 d U .
O39 O 0.6211(13) 0.1587(8) 0.7791(8) 0.023(4) Uani 1 1 d U .
O40 O 0.4311(13) 0.1579(8) 0.7602(8) 0.021(4) Uani 1 1 d U .
N1 N 0.2540(19) 0.9765(12) 0.6538(12) 0.040(7) Uani 1 1 d . .
N2 N 0.1389(18) 0.9749(11) 0.5861(11) 0.033(6) Uani 1 1 d U .
N3 N 0.4742(15) 0.9943(10) 0.7505(10) 0.023(5) Uani 1 1 d U .
N4 N 0.6190(15) 0.9949(10) 0.7800(10) 0.022(5) Uani 1 1 d U .
N5 N 0.9849(15) 1.0142(10) 0.7682(10) 0.022(5) Uani 1 1 d U .
N6 N 1.1036(18) 1.0442(11) 0.7437(11) 0.032(6) Uani 1 1 d U .
N7 N 0.0928(14) 0.1685(9) 0.9137(8) 0.014(4) Uani 1 1 d U .
N8 N 0.0642(16) 0.0851(10) 0.9419(10) 0.025(5) Uani 1 1 d U .
N9 N 0.0748(13) 0.3328(9) 0.9060(8) 0.011(4) Uani 1 1 d U .
N10 N 0.0399(16) 0.4148(9) 0.9316(9) 0.018(5) Uani 1 1 d U .
N11 N -0.0273(14) 0.2472(9) 0.8536(8) 0.013(4) Uani 1 1 d U .
N12 N -0.1155(14) 0.2473(9) 0.7729(9) 0.016(5) Uani 1 1 d U .
N13 N 0.2858(19) 0.2666(12) 1.0436(11) 0.035(7) Uani 1 1 d . .
N14 N 0.1995(14) 0.2584(9) 0.9622(9) 0.016(5) Uani 1 1 d U .
N15 N -0.057(3) 0.324(2) 0.3941(16) 0.083(12) Uani 1 1 d U .
N16 N -0.015(2) 0.4018(11) 0.4400(11) 0.036(7) Uani 1 1 d . .
C1 C 0.225(2) 0.9241(16) 0.6483(16) 0.046(10) Uani 1 1 d . .
H1 H 0.2488 0.8942 0.6694 0.055 Uiso 1 1 calc R .
C2 C 0.202(2) 1.0074(14) 0.6160(13) 0.030(7) Uani 1 1 d U .
H2 H 0.2079 1.0450 0.6110 0.036 Uiso 1 1 calc R .
C3 C 0.156(3) 0.9227(17) 0.6080(16) 0.049(10) Uani 1 1 d U .
H3 H 0.1238 0.8913 0.5957 0.059 Uiso 1 1 calc R .
C4 C 0.087(3) 0.9965(19) 0.4921(19) 0.060(11) Uani 1 1 d U .
C5 C 0.067(2) 0.9886(14) 0.5425(14) 0.033(7) Uani 1 1 d U .
C6 C 0.026(7) 1.011(4) 0.552(4) 0.00(3) Uiso 0.22(9) 1 d P 1
C7 C -0.015(8) 1.007(5) 0.615(5) 0.02(4) Uiso 0.22(9) 1 d P 1
H7A H -0.0705 1.0267 0.6114 0.024 Uiso 0.22(9) 1 calc PR 1
H7B H 0.0280 1.0233 0.6436 0.024 Uiso 0.22(9) 1 calc PR 1
H7C H -0.0241 0.9694 0.6235 0.024 Uiso 0.22(9) 1 calc PR 1
C6' C -0.020(4) 0.989(2) 0.552(2) 0.046(15) Uiso 0.78(9) 1 d P 2
C7' C -0.056(6) 0.979(4) 0.608(3) 0.10(3) Uiso 0.78(9) 1 d P 2
H7'1 H -0.0082 0.9654 0.6358 0.151 Uiso 0.78(9) 1 calc PR 2
H7'2 H -0.1036 0.9522 0.6026 0.151 Uiso 0.78(9) 1 calc PR 2
H7'3 H -0.0785 1.0127 0.6209 0.151 Uiso 0.78(9) 1 calc PR 2
C8 C 0.492(3) 0.9753(16) 0.8038(15) 0.043(9) Uani 1 1 d U .
H8 H 0.4486 0.9636 0.8240 0.052 Uiso 1 1 calc R .
C9 C 0.582(3) 0.9755(19) 0.8238(19) 0.061(12) Uani 1 1 d U .
H9 H 0.6107 0.9650 0.8589 0.073 Uiso 1 1 calc R .
C10 C 0.5529(19) 1.0070(13) 0.7381(13) 0.028(7) Uani 1 1 d . .
H10 H 0.5617 1.0224 0.7045 0.033 Uiso 1 1 calc R .
C11 C 0.712(2) 1.0011(13) 0.7772(12) 0.026(7) Uani 1 1 d U .
C12 C 0.753(2) 0.9572(15) 0.7588(15) 0.038(8) Uani 1 1 d . .
C13 C 0.709(3) 0.9022(15) 0.742(2) 0.056(12) Uani 1 1 d . .
H13A H 0.7015 0.8821 0.7750 0.084 Uiso 1 1 calc R .
H13B H 0.7462 0.8814 0.7213 0.084 Uiso 1 1 calc R .
H13C H 0.6517 0.9083 0.7198 0.084 Uiso 1 1 calc R .
C14 C 0.848(2) 0.9618(14) 0.7571(13) 0.033(7) Uani 1 1 d U .
H14 H 0.8806 0.9328 0.7454 0.040 Uiso 1 1 calc R .
C15 C 0.8888(19) 1.0118(12) 0.7737(12) 0.024(6) Uani 1 1 d U .
C16 C 0.756(2) 1.0474(13) 0.7919(13) 0.029(7) Uani 1 1 d U .
H16 H 0.7239 1.0771 0.8022 0.035 Uiso 1 1 calc R .
C17 C 0.849(2) 1.0546(13) 0.7931(14) 0.029(7) Uani 1 1 d . .
C18 C 0.889(2) 1.1086(16) 0.8128(17) 0.046(10) Uani 1 1 d . .
H18A H 0.9500 1.1033 0.8304 0.069 Uiso 1 1 calc R .
H18B H 0.8551 1.1243 0.8390 0.069 Uiso 1 1 calc R .
H18C H 0.8877 1.1329 0.7816 0.069 Uiso 1 1 calc R .
C19 C 1.021(2) 1.0541(13) 0.7404(12) 0.026(6) Uani 1 1 d U .
H19 H 0.9904 1.0836 0.7221 0.031 Uiso 1 1 calc R .
C20 C 1.048(2) 0.9787(14) 0.7918(13) 0.033(7) Uani 1 1 d U .
H20 H 1.0415 0.9478 0.8133 0.040 Uiso 1 1 calc R .
C21 C 1.126(2) 0.9996(13) 0.7761(13) 0.028(7) Uani 1 1 d U .
H21 H 1.1835 0.9855 0.7861 0.034 Uiso 1 1 calc R .
C22 C 0.1396(19) 0.1307(12) 0.8889(11) 0.020(6) Uani 1 1 d U .
H22 H 0.1777 0.1390 0.8636 0.024 Uiso 1 1 calc R .
C23 C 0.052(2) 0.1383(13) 0.9483(13) 0.030(7) Uani 1 1 d U .
H23 H 0.0184 0.1531 0.9737 0.036 Uiso 1 1 calc R .
C24 C 0.031(2) 0.0412(11) 0.9720(11) 0.022(6) Uani 1 1 d . .
C25 C -0.0375(19) 0.0110(12) 0.9492(12) 0.022(6) Uani 1 1 d U .
H25 H -0.0633 0.0206 0.9132 0.027 Uiso 1 1 calc R .
C26 C -0.074(2) -0.0310(13) 0.9715(12) 0.027(6) Uani 1 1 d U .
C27 C -0.153(3) -0.0651(18) 0.9450(18) 0.059(9) Uani 1 1 d U .
H27A H -0.1952 -0.0682 0.9702 0.088 Uiso 1 1 calc R .
H27B H -0.1322 -0.1011 0.9368 0.088 Uiso 1 1 calc R .
H27C H -0.1807 -0.0478 0.9112 0.088 Uiso 1 1 calc R .
C28 C -0.1118(19) 0.2603(12) 0.8610(12) 0.023(6) Uani 1 1 d U .
H28 H -0.1292 0.2671 0.8953 0.027 Uiso 1 1 calc R .
C29 C -0.1676(18) 0.2622(12) 0.8114(12) 0.023(6) Uani 1 1 d . .
H29 H -0.2281 0.2715 0.8050 0.027 Uiso 1 1 calc R .
C30 C -0.1391(19) 0.2424(12) 0.7145(11) 0.020(6) Uani 1 1 d U .
C31 C -0.2022(18) 0.2064(12) 0.6935(11) 0.023(6) Uani 1 1 d . .
H31 H -0.2301 0.1850 0.7173 0.028 Uiso 1 1 calc R .
C32 C -0.0968(17) 0.2788(11) 0.6794(10) 0.015(5) Uani 1 1 d U .
C33 C -0.026(2) 0.3197(13) 0.7008(13) 0.030(7) Uani 1 1 d U .
H33A H 0.0239 0.3157 0.6812 0.045 Uiso 1 1 calc R .
H33B H -0.0060 0.3136 0.7398 0.045 Uiso 1 1 calc R .
H33C H -0.0498 0.3562 0.6953 0.045 Uiso 1 1 calc R .
C34 C 0.060(2) 0.3683(12) 0.8594(12) 0.024(6) Uani 1 1 d U .
H34 H 0.0621 0.3578 0.8229 0.029 Uiso 1 1 calc R .
C35 C 0.045(2) 0.4174(15) 0.8752(15) 0.039(8) Uani 1 1 d U .
H35 H 0.0378 0.4487 0.8530 0.046 Uiso 1 1 calc R .
C36 C 0.058(2) 0.3638(13) 0.9482(14) 0.031(7) Uani 1 1 d U .
H36 H 0.0583 0.3512 0.9843 0.038 Uiso 1 1 calc R .
C37 C 0.0204(19) 0.4593(11) 0.9680(12) 0.022(6) Uani 1 1 d . .
C38 C 0.089(2) 0.4876(12) 0.9970(11) 0.022(6) Uani 1 1 d U .
H38 H 0.1480 0.4790 0.9934 0.026 Uiso 1 1 calc R .
C39 C -0.071(2) 0.4698(13) 0.9672(13) 0.030(7) Uani 1 1 d U .
C40 C -0.148(3) 0.4412(19) 0.934(2) 0.061(12) Uani 1 1 d . .
H40A H -0.1262 0.4110 0.9143 0.091 Uiso 1 1 calc R .
H40B H -0.1799 0.4664 0.9075 0.091 Uiso 1 1 calc R .
H40C H -0.1872 0.4276 0.9579 0.091 Uiso 1 1 calc R .
C41 C 0.2057(19) 0.2503(12) 1.0155(11) 0.022(6) Uani 1 1 d U .
H41 H 0.1603 0.2352 1.0323 0.026 Uiso 1 1 calc R .
C42 C 0.274(2) 0.2798(15) 0.9549(14) 0.037(8) Uani 1 1 d U .
H42 H 0.2872 0.2902 0.9203 0.045 Uiso 1 1 calc R .
C43 C 0.335(3) 0.2857(18) 1.0041(16) 0.052(10) Uani 1 1 d U .
H43 H 0.3929 0.2992 1.0093 0.063 Uiso 1 1 calc R .
C44 C 0.312(2) 0.2671(15) 1.1028(12) 0.034(8) Uani 1 1 d . .
C45 C 0.273(2) 0.2995(14) 1.1349(13) 0.030(7) Uani 1 1 d U .
C46 C 0.204(2) 0.3410(15) 1.1129(14) 0.039(8) Uani 1 1 d U .
H46A H 0.2313 0.3766 1.1131 0.059 Uiso 1 1 calc R .
H46B H 0.1579 0.3417 1.1359 0.059 Uiso 1 1 calc R .
H46C H 0.1779 0.3315 1.0755 0.059 Uiso 1 1 calc R .
C47 C 0.3751(19) 0.2274(12) 1.1226(12) 0.024(6) Uani 1 1 d U .
H47 H 0.3985 0.2048 1.0978 0.029 Uiso 1 1 calc R .
C48 C -0.0314(17) 0.2404(10) 0.8004(10) 0.014(5) Uani 1 1 d U .
H48 H 0.0176 0.2317 0.7833 0.016 Uiso 1 1 calc R .
C49 C 0.123(2) 0.0804(12) 0.9055(13) 0.027(7) Uani 1 1 d . .
H49 H 0.1481 0.0480 0.8945 0.032 Uiso 1 1 calc R .
C50 C -0.086(3) 0.367(2) 0.4248(19) 0.079(16) Uani 1 1 d . .
H50 H -0.1430 0.3712 0.4335 0.095 Uiso 1 1 calc R .
C51 C 0.027(3) 0.332(2) 0.399(2) 0.066(11) Uani 1 1 d U .
H51 H 0.0659 0.3066 0.3871 0.080 Uiso 1 1 calc R .
C52 C 0.054(4) 0.377(2) 0.422(2) 0.083(17) Uani 1 1 d . .
H52 H 0.1120 0.3913 0.4255 0.100 Uiso 1 1 calc R .
C53 C -0.012(3) 0.4538(15) 0.4705(16) 0.042(9) Uani 1 1 d . .
C54 C 0.058(3) 0.4577(14) 0.5123(14) 0.043(9) Uani 1 1 d . .
H54 H 0.0966 0.4280 0.5195 0.052 Uiso 1 1 calc R .
C55 C 0.074(2) 0.5045(14) 0.5450(14) 0.035(8) Uani 1 1 d . .
C56 C 0.156(3) 0.5101(19) 0.5910(18) 0.060(12) Uani 1 1 d . .
H56A H 0.1777 0.4742 0.6026 0.090 Uiso 1 1 calc R .
H56B H 0.1390 0.5293 0.6221 0.090 Uiso 1 1 calc R .
H56C H 0.2021 0.5302 0.5770 0.090 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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
O38 W1 O30 102.1(9) . .
O38 W1 O31 101.7(9) . .
O30 W1 O31 156.1(8) . .
O38 W1 O24 102.6(9) . .
O30 W1 O24 88.3(8) . .
O31 W1 O24 88.7(8) . .
O38 W1 O9 101.8(9) . .
O30 W1 O9 86.3(8) . .
O31 W1 O9 86.7(8) . .
O24 W1 O9 155.5(8) . .
O38 W1 O35 171.3(8) . .
O30 W1 O35 84.6(7) . .
O31 W1 O35 71.9(7) . .
O24 W1 O35 71.8(7) . .
O9 W1 O35 84.0(7) . .
O2 W2 O32 104.2(8) . .
O2 W2 O3 101.9(8) . .
O32 W2 O3 86.5(8) . .
O2 W2 O6 102.1(8) . .
O32 W2 O6 89.1(8) . .
O3 W2 O6 155.9(7) . .
O2 W2 O4 98.8(8) . .
O32 W2 O4 157.0(7) . .
O3 W2 O4 88.4(8) . .
O6 W2 O4 86.4(8) . .
O2 W2 O10 169.8(7) . .
O32 W2 O10 84.8(7) . .
O3 W2 O10 83.3(7) . .
O6 W2 O10 72.7(6) . .
O4 W2 O10 72.3(6) . .
O21 W3 O27 102.5(9) . .
O21 W3 O26 100.4(9) . .
O27 W3 O26 87.5(8) . .
O21 W3 O20 103.1(9) . .
O27 W3 O20 154.4(8) . .
O26 W3 O20 88.7(8) . .
O21 W3 O25 103.4(9) . .
O27 W3 O25 85.9(8) . .
O26 W3 O25 156.1(8) . .
O20 W3 O25 87.4(8) . .
O21 W3 O36 170.5(8) . .
O27 W3 O36 71.9(7) . .
O26 W3 O36 72.1(7) . .
O20 W3 O36 82.8(7) . .
O25 W3 O36 84.0(7) . .
O13 W4 O11 102.7(10) . .
O13 W4 O14 103.2(9) . .
O11 W4 O14 87.9(8) . .
O13 W4 O17 101.1(10) . .
O11 W4 O17 156.2(8) . .
O14 W4 O17 87.5(8) . .
O13 W4 O30 102.2(9) . .
O11 W4 O30 86.2(8) . .
O14 W4 O30 154.6(8) . .
O17 W4 O30 88.1(8) . .
O13 W4 O29 171.0(9) . .
O11 W4 O29 84.1(7) . .
O14 W4 O29 70.9(7) . .
O17 W4 O29 72.3(7) . .
O30 W4 O29 83.9(7) . .
O5 W5 O9 104.4(10) . .
O5 W5 O4 100.1(9) . .
O9 W5 O4 90.0(8) . .
O5 W5 O11 103.7(9) . .
O9 W5 O11 87.6(8) . .
O4 W5 O11 156.0(8) . .
O5 W5 O7 99.5(9) . .
O9 W5 O7 156.2(8) . .
O4 W5 O7 86.1(8) . .
O11 W5 O7 86.5(8) . .
O5 W5 O10 168.4(8) . .
O9 W5 O10 84.7(7) . .
O4 W5 O10 72.3(7) . .
O11 W5 O10 83.7(7) . .
O7 W5 O10 71.7(7) . .
O19 W6 O28 99.5(9) . .
O19 W6 O20 99.8(9) . .
O28 W6 O20 86.6(8) . .
O19 W6 O18 103.2(9) . .
O28 W6 O18 157.2(8) . .
O20 W6 O18 88.2(8) . .
O19 W6 O17 102.2(9) . .
O28 W6 O17 89.9(8) . .
O20 W6 O17 158.0(8) . .
O18 W6 O17 86.7(8) . .
O19 W6 O29 174.1(8) . .
O28 W6 O29 84.4(7) . .
O20 W6 O29 84.8(7) . .
O18 W6 O29 73.0(7) . .
O17 W6 O29 73.2(7) . .
O33 W7 O34 105.1(9) . .
O33 W7 O32 102.3(10) . .
O34 W7 O32 86.0(7) . .
O33 W7 O27 101.1(10) . .
O34 W7 O27 89.0(8) . .
O32 W7 O27 156.6(8) . .
O33 W7 O37 99.1(9) . .
O34 W7 O37 155.8(7) . .
O32 W7 O37 87.9(8) . .
O27 W7 O37 87.4(8) . .
O33 W7 O36 168.6(9) . .
O34 W7 O36 84.4(6) . .
O32 W7 O36 84.5(7) . .
O27 W7 O36 72.2(7) . .
O37 W7 O36 71.7(7) . .
O39 W8 O16 104.4(9) . .
O39 W8 O37 100.9(8) . .
O16 W8 O37 154.6(8) . .
O39 W8 O40 103.2(9) . .
O16 W8 O40 84.8(8) . .
O37 W8 O40 87.6(8) . .
O39 W8 O26 101.8(9) . .
O16 W8 O26 89.7(8) . .
O37 W8 O26 87.0(8) . .
O40 W8 O26 155.0(8) . .
O39 W8 O36 170.8(8) . .
O16 W8 O36 83.0(7) . .
O37 W8 O36 71.9(7) . .
O40 W8 O36 82.6(7) . .
O26 W8 O36 72.5(6) . .
O22 W9 O25 102.1(9) . .
O22 W9 O23 101.5(9) . .
O25 W9 O23 88.1(8) . .
O22 W9 O28 103.4(9) . .
O25 W9 O28 87.4(8) . .
O23 W9 O28 155.0(8) . .
O22 W9 O24 101.4(9) . .
O25 W9 O24 156.5(8) . .
O23 W9 O24 88.5(8) . .
O28 W9 O24 85.8(8) . .
O22 W9 O35 170.4(8) . .
O25 W9 O35 85.5(7) . .
O23 W9 O35 72.7(7) . .
O28 W9 O35 82.4(7) . .
O24 W9 O35 71.2(7) . .
O8 W10 O40 107.1(9) . .
O8 W10 O6 99.5(8) . .
O40 W10 O6 90.9(8) . .
O8 W10 O12 102.4(8) . .
O40 W10 O12 86.7(8) . .
O6 W10 O12 157.8(8) . .
O8 W10 O7 96.9(8) . .
O40 W10 O7 156.0(8) . .
O6 W10 O7 86.1(7) . .
O12 W10 O7 87.2(7) . .
O8 W10 O10 166.0(7) . .
O40 W10 O10 84.9(7) . .
O6 W10 O10 72.6(6) . .
O12 W10 O10 85.1(7) . .
O7 W10 O10 71.4(6) . .
O15 W11 O14 103.2(9) . .
O15 W11 O16 103.0(9) . .
O14 W11 O16 153.8(8) . .
O15 W11 O12 101.8(9) . .
O14 W11 O12 87.9(8) . .
O16 W11 O12 85.7(8) . .
O15 W11 O18 102.5(9) . .
O14 W11 O18 86.5(8) . .
O16 W11 O18 89.0(8) . .
O12 W11 O18 155.7(8) . .
O15 W11 O29 171.2(8) . .
O14 W11 O29 70.7(7) . .
O16 W11 O29 83.4(7) . .
O12 W11 O29 84.6(7) . .
O18 W11 O29 71.2(6) . .
O1 W12 O34 101.9(8) . .
O1 W12 O3 102.3(8) . .
O34 W12 O3 85.7(7) . .
O1 W12 O31 101.9(8) . .
O34 W12 O31 156.1(8) . .
O3 W12 O31 89.4(8) . .
O1 W12 O23 100.3(8) . .
O34 W12 O23 87.2(7) . .
O3 W12 O23 157.3(7) . .
O31 W12 O23 88.4(8) . .
O1 W12 O35 171.3(8) . .
O34 W12 O35 84.0(6) . .
O3 W12 O35 84.4(7) . .
O31 W12 O35 72.3(7) . .
O23 W12 O35 73.3(7) . .
N14 Cu1 N11 177.3(9) . .
N14 Cu1 N9 89.3(9) . .
N11 Cu1 N9 88.0(9) . .
N14 Cu1 N7 91.1(9) . .
N11 Cu1 N7 91.6(9) . .
N9 Cu1 N7 176.1(8) . .
N3 Cu2 N1 164.0(12) . .
O35 P1 O36 113.9(11) . .
O35 P1 O10 110.5(10) . .
O36 P1 O10 108.9(10) . .
O35 P1 O29 108.9(10) . .
O36 P1 O29 107.3(10) . .
O10 P1 O29 107.1(10) . .
W2 O3 W12 151.3(10) . .
W5 O4 W2 126.5(9) . .
W10 O6 W2 126.6(9) . .
W5 O7 W10 126.7(9) . .
W5 O9 W1 149.6(12) . .
P1 O10 W2 125.0(9) . .
P1 O10 W10 126.9(9) . .
W2 O10 W10 88.1(5) . .
P1 O10 W5 126.1(9) . .
W2 O10 W5 88.8(5) . .
W10 O10 W5 90.0(5) . .
W4 O11 W5 150.0(11) . .
W10 O12 W11 148.9(11) . .
W11 O14 W4 129.6(10) . .
W8 O16 W11 152.9(10) . .
W4 O17 W6 124.9(10) . .
W6 O18 W11 126.2(9) . .
W6 O20 W3 150.3(11) . .
W9 O23 W12 125.5(9) . .
W1 O24 W9 127.7(10) . .
W9 O25 W3 148.0(11) . .
W3 O26 W8 127.1(9) . .
W3 O27 W7 127.3(11) . .
W6 O28 W9 151.3(10) . .
P1 O29 W6 125.0(9) . .
P1 O29 W4 126.1(9) . .
W6 O29 W4 89.5(5) . .
P1 O29 W11 126.3(9) . .
W6 O29 W11 89.6(5) . .
W4 O29 W11 88.7(5) . .
W1 O30 W4 150.4(11) . .
W1 O31 W12 126.8(10) . .
W2 O32 W7 149.0(10) . .
W12 O34 W7 150.8(10) . .
P1 O35 W12 124.8(10) . .
P1 O35 W1 127.9(10) . .
W12 O35 W1 88.8(6) . .
P1 O35 W9 125.9(10) . .
W12 O35 W9 88.4(6) . .
W1 O35 W9 88.9(6) . .
P1 O36 W7 123.7(10) . .
P1 O36 W8 129.3(10) . .
W7 O36 W8 89.7(6) . .
P1 O36 W3 125.2(10) . .
W7 O36 W3 88.5(6) . .
W8 O36 W3 88.2(6) . .
W8 O37 W7 126.4(9) . .
W10 O40 W8 151.7(11) . .
C2 N1 C1 108(3) . .
C2 N1 Cu2 132(2) . .
C1 N1 Cu2 120(2) . .
C2 N2 C3 105(3) . .
C2 N2 C5 130(3) . .
C3 N2 C5 125(3) . .
C10 N3 C8 104(3) . .
C10 N3 Cu2 132(2) . .
C8 N3 Cu2 124(2) . .
C10 N4 C9 109(3) . .
C10 N4 C11 124(3) . .
C9 N4 C11 127(3) . .
C19 N5 C20 111(3) . .
C19 N5 C15 124(2) . .
C20 N5 C15 125(2) . .
C19 N6 C21 110(3) . .
C23 N7 C22 104(2) . .
C23 N7 Cu1 124.7(19) . .
C22 N7 Cu1 131.6(18) . .
C23 N8 C49 106(3) . .
C23 N8 C24 127(3) . .
C49 N8 C24 126(2) . .
C36 N9 C34 104(2) . .
C36 N9 Cu1 125.0(19) . .
C34 N9 Cu1 128.9(17) . .
C36 N10 C35 108(3) . .
C36 N10 C37 124(2) . .
C35 N10 C37 128(2) . .
C48 N11 C28 106(2) . .
C48 N11 Cu1 124.3(18) . .
C28 N11 Cu1 129.2(18) . .
C48 N12 C29 107(2) . .
C48 N12 C30 124(2) . .
C29 N12 C30 129(2) . .
C41 N13 C43 106(3) . .
C41 N13 C44 126(3) . .
C43 N13 C44 127(3) . .
C42 N14 C41 106(2) . .
C42 N14 Cu1 129(2) . .
C41 N14 Cu1 124.4(19) . .
C51 N15 C50 103(5) . .
C52 N16 C50 105(4) . .
C52 N16 C53 126(3) . .
C50 N16 C53 129(4) . .
C3 C1 N1 108(3) . .
N1 C2 N2 109(3) . .
C1 C3 N2 110(4) . .
C5 C4 C6' 121(4) . 3_576
C5 C4 C6 101(4) . 3_576
C6' C4 C6 27(4) 3_576 3_576
C6 C5 C4 115(8) . .
C6 C5 N2 116(7) . .
C4 C5 N2 118(3) . .
C6 C5 C6' 39(7) . .
C4 C5 C6' 121(4) . .
N2 C5 C6' 120(3) . .
C5 C6 C7 124(10) . .
C5 C6 C4 115(9) . 3_576
C7 C6 C4 94(6) . 3_576
C4 C6' C5 117(4) 3_576 .
C4 C6' C7' 114(5) 3_576 .
C5 C6' C7' 128(5) . .
N3 C8 C9 112(3) . .
N4 C9 C8 103(4) . .
N3 C10 N4 112(3) . .
C16 C11 C12 121(3) . .
C16 C11 N4 122(3) . .
C12 C11 N4 117(3) . .
C11 C12 C14 118(3) . .
C11 C12 C13 125(3) . .
C14 C12 C13 117(3) . .
C15 C14 C12 117(3) . .
C17 C15 C14 126(3) . .
C17 C15 N5 120(3) . .
C14 C15 N5 114(3) . .
C11 C16 C17 125(3) . .
C15 C17 C16 114(3) . .
C15 C17 C18 129(3) . .
C16 C17 C18 118(3) . .
N6 C19 N5 108(3) . .
N5 C20 C21 103(3) . .
N6 C21 C20 108(3) . .
C49 C22 N7 111(2) . .
N8 C23 N7 112(3) . .
C25 C24 N8 121(3) . .
C25 C24 C26 120(3) . 3_557
N8 C24 C26 119(3) . 3_557
C26 C25 C24 128(3) . .
C25 C26 C24 112(3) . 3_557
C25 C26 C27 127(3) . .
C24 C26 C27 121(3) 3_557 .
C29 C28 N11 111(2) . .
C28 C29 N12 105(2) . .
C31 C30 N12 119(2) . .
C31 C30 C32 122(3) . .
N12 C30 C32 118(2) . .
C30 C31 C45 121(3) . 4_565
C47 C32 C30 115(2) 4_565 .
C47 C32 C33 121(2) 4_565 .
C30 C32 C33 124(2) . .
C35 C34 N9 110(3) . .
C34 C35 N10 107(3) . .
N10 C36 N9 111(3) . .
C38 C37 C39 126(3) . .
C38 C37 N10 119(2) . .
C39 C37 N10 115(3) . .
C37 C38 C39 119(3) . 3_567
C37 C39 C38 114(3) . 3_567
C37 C39 C40 127(3) . .
C38 C39 C40 118(3) 3_567 .
N14 C41 N13 112(3) . .
N14 C42 C43 113(3) . .
N13 C43 C42 102(3) . .
C45 C44 C47 124(3) . .
C45 C44 N13 121(3) . .
C47 C44 N13 114(3) . .
C44 C45 C31 117(3) . 4_666
C44 C45 C46 123(3) . .
C31 C45 C46 119(3) 4_666 .
C44 C47 C32 120(3) . 4_666
N11 C48 N12 112(2) . .
C22 C49 N8 107(3) . .
N16 C50 N15 109(5) . .
C52 C51 N15 115(5) . .
C51 C52 N16 108(5) . .
C54 C53 C55 124(3) . 3_566
C54 C53 N16 113(3) . .
C55 C53 N16 122(3) 3_566 .
C53 C54 C55 122(4) . .
C54 C55 C53 113(3) . 3_566
C54 C55 C56 122(3) . .
C53 C55 C56 124(3) 3_566 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 O38 1.698(19) .
W1 O30 1.89(2) .
W1 O31 1.894(19) .
W1 O24 1.898(19) .
W1 O9 1.913(19) .
W1 O35 2.443(17) .
W2 O2 1.689(17) .
W2 O32 1.879(18) .
W2 O3 1.881(17) .
W2 O6 1.902(18) .
W2 O4 1.937(19) .
W2 O10 2.430(16) .
W3 O21 1.67(2) .
W3 O27 1.883(19) .
W3 O26 1.895(18) .
W3 O20 1.902(17) .
W3 O25 1.972(19) .
W3 O36 2.473(17) .
W4 O13 1.698(19) .
W4 O11 1.897(18) .
W4 O14 1.899(19) .
W4 O17 1.911(19) .
W4 O30 1.921(19) .
W4 O29 2.439(17) .
W5 O5 1.691(18) .
W5 O9 1.879(19) .
W5 O4 1.895(18) .
W5 O11 1.904(18) .
W5 O7 1.917(18) .
W5 O10 2.459(16) .
W6 O19 1.673(19) .
W6 O28 1.876(18) .
W6 O20 1.897(18) .
W6 O18 1.906(19) .
W6 O17 1.924(19) .
W6 O29 2.393(16) .
W7 O33 1.68(2) .
W7 O34 1.908(17) .
W7 O32 1.932(18) .
W7 O27 1.93(2) .
W7 O37 1.940(18) .
W7 O36 2.429(17) .
W8 O39 1.69(2) .
W8 O16 1.882(17) .
W8 O37 1.908(19) .
W8 O40 1.923(19) .
W8 O26 1.923(18) .
W8 O36 2.441(18) .
W9 O22 1.68(2) .
W9 O25 1.861(19) .
W9 O23 1.901(17) .
W9 O28 1.919(18) .
W9 O24 1.920(19) .
W9 O35 2.453(18) .
W10 O8 1.687(18) .
W10 O40 1.848(19) .
W10 O6 1.890(17) .
W10 O12 1.895(17) .
W10 O7 1.962(18) .
W10 O10 2.443(16) .
W11 O15 1.672(19) .
W11 O14 1.881(19) .
W11 O16 1.894(18) .
W11 O12 1.913(17) .
W11 O18 1.925(19) .
W11 O29 2.456(17) .
W12 O1 1.672(18) .
W12 O34 1.886(17) .
W12 O3 1.897(18) .
W12 O31 1.909(19) .
W12 O23 1.917(17) .
W12 O35 2.417(18) .
Cu1 N14 1.99(2) .
Cu1 N11 1.99(2) .
Cu1 N9 2.00(2) .
Cu1 N7 2.01(2) .
Cu2 N3 1.90(2) .
Cu2 N1 1.91(3) .
P1 O35 1.46(2) .
P1 O36 1.504(19) .
P1 O10 1.510(17) .
P1 O29 1.571(17) .
N1 C2 1.34(4) .
N1 C1 1.35(5) .
N2 C2 1.36(4) .
N2 C3 1.39(5) .
N2 C5 1.43(4) .
N3 C10 1.31(4) .
N3 C8 1.36(4) .
N4 C10 1.34(4) .
N4 C9 1.37(5) .
N4 C11 1.42(4) .
N5 C19 1.35(4) .
N5 C20 1.35(4) .
N5 C15 1.48(4) .
N6 C19 1.26(4) .
N6 C21 1.35(4) .
N7 C23 1.34(4) .
N7 C22 1.36(3) .
N8 C23 1.32(4) .
N8 C49 1.36(4) .
N8 C24 1.43(4) .
N9 C36 1.33(4) .
N9 C34 1.41(4) .
N10 C36 1.32(4) .
N10 C35 1.39(4) .
N10 C37 1.46(3) .
N11 C48 1.30(3) .
N11 C28 1.36(4) .
N12 C48 1.35(3) .
N12 C29 1.37(3) .
N12 C30 1.41(3) .
N13 C41 1.35(4) .
N13 C43 1.38(5) .
N13 C44 1.43(4) .
N14 C42 1.29(4) .
N14 C41 1.30(3) .
N15 C51 1.28(6) .
N15 C50 1.40(6) .
N16 C52 1.34(6) .
N16 C50 1.36(6) .
N16 C53 1.47(4) .
C1 C3 1.31(5) .
C4 C5 1.32(5) .
C4 C6' 1.40(7) 3_576
C4 C6 1.87(11) 3_576
C5 C6 0.88(10) .
C5 C6' 1.38(7) .
C6 C7 1.75(15) .
C6 C4 1.87(11) 3_576
C6' C4 1.40(7) 3_576
C6' C7' 1.57(9) .
C8 C9 1.36(6) .
C11 C16 1.33(4) .
C11 C12 1.35(5) .
C12 C14 1.44(5) .
C12 C13 1.52(5) .
C14 C15 1.39(4) .
C15 C17 1.33(4) .
C16 C17 1.41(4) .
C17 C18 1.49(5) .
C20 C21 1.39(4) .
C22 C49 1.32(4) .
C24 C25 1.32(4) .
C24 C26 1.44(4) 3_557
C25 C26 1.32(4) .
C26 C24 1.44(4) 3_557
C26 C27 1.50(5) .
C28 C29 1.36(4) .
C30 C31 1.34(4) .
C30 C32 1.45(4) .
C31 C45 1.42(4) 4_565
C32 C47 1.39(4) 4_565
C32 C33 1.49(4) .
C34 C35 1.29(5) .
C37 C38 1.35(4) .
C37 C39 1.40(4) .
C38 C39 1.41(4) 3_567
C39 C38 1.41(4) 3_567
C39 C40 1.48(5) .
C42 C43 1.39(5) .
C44 C45 1.32(5) .
C44 C47 1.38(4) .
C45 C31 1.42(4) 4_666
C45 C46 1.49(5) .
C47 C32 1.39(4) 4_666
C51 C52 1.28(7) .
C53 C54 1.35(5) .
C53 C55 1.39(5) 3_566
C54 C55 1.39(5) .
C55 C53 1.39(5) 3_566
C55 C56 1.54(5) .
