#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:59:05 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180406 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/75/7207545.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_7207545
loop_
_publ_author_name
'Zhao, Junwei'
'Shi, Dongying'
'Chen, Lijuan'
'Cai, Xiaomeng'
'Wang, Zhiqiao'
'Ma, Pengtao'
'Wang, Jingping'
'Niu, Jingyang'
_publ_section_title
;
 Two organic--inorganic hybrid 1-D and 3-D polyoxotungstates constructed
 from hexa-CuII substituted sandwich-type arsenotungstate units
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              2797
_journal_paper_doi               10.1039/c2ce06298d
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C18 H98 As2 Cu9 N18 O81 W18'
_chemical_formula_weight         5894.05
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.462(15)
_cell_angle_beta                 95.017(16)
_cell_angle_gamma                115.509(10)
_cell_formula_units_Z            1
_cell_length_a                   12.581(8)
_cell_length_b                   13.474(9)
_cell_length_c                   17.579(17)
_cell_measurement_reflns_used    11755
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.77
_cell_volume                     2483(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean NONE
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_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  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0980
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11755
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        NONE
_diffrn_standards_interval_count NONE
_diffrn_standards_interval_time  NONE
_diffrn_standards_number         NONE
_exptl_absorpt_coefficient_mu    23.405
_exptl_absorpt_correction_T_max  0.1828
_exptl_absorpt_correction_T_min  0.1091
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            BLUE
_exptl_crystal_density_diffrn    3.942
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             2638
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         5.896
_refine_diff_density_min         -5.180
_refine_diff_density_rms         0.693
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     646
_refine_ls_number_reflns         8350
_refine_ls_number_restraints     272
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1071
_refine_ls_R_factor_gt           0.0734
_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)+(0.1186P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1816
_refine_ls_wR_factor_ref         0.1980
_reflns_number_gt                5926
_reflns_number_total             8350
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce06298d.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed
to 'constr' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7207545
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
As1 As 0.95114(19) 0.31338(19) 0.34931(15) 0.0077(5) Uani 1 1 d U
W1 W 1.10851(9) 0.27893(8) 0.18185(7) 0.0148(3) Uani 1 1 d D
W2 W 0.86535(9) 0.00917(8) 0.20320(7) 0.0140(3) Uani 1 1 d .
W3 W 0.78125(9) 0.20937(9) 0.13255(7) 0.0152(3) Uani 1 1 d .
W4 W 0.86651(9) 0.49542(8) 0.26503(7) 0.0136(3) Uani 1 1 d .
W5 W 1.18986(8) 0.56227(8) 0.31912(7) 0.0132(2) Uani 1 1 d U
W6 W 1.26109(8) 0.37449(8) 0.38387(7) 0.0131(3) Uani 1 1 d .
W7 W 1.01793(8) 0.10054(8) 0.40324(7) 0.0123(3) Uani 1 1 d .
W8 W 0.72374(8) 0.04799(8) 0.36372(7) 0.0125(2) Uani 1 1 d U
W9 W 0.64548(8) 0.25297(8) 0.29407(7) 0.0138(3) Uani 1 1 d .
O1 O 1.1577(16) 0.2427(15) 0.0940(12) 0.023(4) Uani 1 1 d U
O2 O 1.1856(15) 0.4476(14) 0.2113(12) 0.024(4) Uani 1 1 d U
O3 O 0.9543(14) 0.2673(14) 0.1419(11) 0.015(4) Uani 1 1 d U
O4 O 1.2374(13) 0.3058(13) 0.2652(10) 0.011(3) Uani 1 1 d U
O5 O 1.0820(14) 0.3630(14) 0.3159(11) 0.015(4) Uani 1 1 d U
O6 O 1.0098(16) 0.1262(15) 0.1904(11) 0.022(4) Uani 1 1 d U
O7 O 0.8280(16) -0.1181(16) 0.1205(13) 0.028(4) Uani 1 1 d U
O8 O 0.9063(13) 0.1696(13) 0.3355(11) 0.014(4) Uani 1 1 d U
O9 O 0.7357(14) -0.0450(14) 0.2550(11) 0.018(4) Uani 1 1 d U
O10 O 0.9679(14) 0.0009(13) 0.2854(11) 0.015 Uiso 1 1 d .
O11 O 0.7869(15) 0.0819(15) 0.1590(12) 0.022(4) Uani 1 1 d U
O12 O 0.7148(15) 0.1421(15) 0.0270(11) 0.021(4) Uani 1 1 d U
O13 O 0.6439(15) 0.1817(14) 0.1765(12) 0.020(4) Uani 1 1 d U
O14 O 0.8459(13) 0.3174(13) 0.2838(12) 0.017(4) Uani 1 1 d .
O15 O 0.8136(15) 0.3688(15) 0.1524(13) 0.026(5) Uani 1 1 d .
O16 O 0.8525(16) 0.6010(16) 0.2351(13) 0.026(4) Uani 1 1 d U
O17 O 0.6973(14) 0.3967(14) 0.2672(11) 0.015(4) Uani 1 1 d U
O18 O 0.9116(15) 0.5665(14) 0.3784(11) 0.019 Uiso 1 1 d .
O19 O 1.0303(14) 0.5316(14) 0.2640(11) 0.016(4) Uani 1 1 d U
O20 O 1.2881(15) 0.6945(15) 0.3122(12) 0.024(4) Uani 1 1 d U
O21 O 1.1501(14) 0.6102(14) 0.4172(11) 0.014(4) Uani 1 1 d U
O22 O 1.3035(15) 0.5209(14) 0.3675(12) 0.021(4) Uani 1 1 d U
O23 O 1.2142(13) 0.4299(13) 0.4793(11) 0.013(3) Uani 1 1 d U
O24 O 1.3998(15) 0.3897(14) 0.4211(12) 0.023(4) Uani 1 1 d .
O25 O 1.1541(15) 0.2133(14) 0.3799(11) 0.018(4) Uani 1 1 d U
O26 O 1.0872(16) 0.0349(15) 0.4444(12) 0.025(4) Uani 1 1 d .
O27 O 1.0370(13) 0.2278(13) 0.4937(10) 0.012(3) Uani 1 1 d U
O28 O 0.8498(14) 0.0086(14) 0.4005(11) 0.015(4) Uani 1 1 d U
O29 O 0.5962(15) -0.0634(15) 0.3747(11) 0.020(4) Uani 1 1 d U
O30 O 0.7827(15) 0.1699(15) 0.4612(12) 0.021(4) Uani 1 1 d U
O31 O 0.6545(15) 0.1153(14) 0.3049(12) 0.022(4) Uani 1 1 d U
O32 O 0.4924(14) 0.2078(14) 0.2830(11) 0.018(4) Uani 1 1 d U
O33 O 0.7068(14) 0.3331(14) 0.3970(11) 0.016(4) Uani 1 1 d U
O34 O 0.9708(14) 0.4004(12) 0.4510(10) 0.012(4) Uani 1 1 d U
O1W O 0.9171(15) 0.1837(15) 0.6261(12) 0.021(4) Uani 1 1 d U
O2W O 1.3616(19) 0.5355(18) 0.1294(14) 0.039(5) Uani 1 1 d U
O3W O 1.315(2) 0.409(2) -0.0440(16) 0.057(7) Uani 1 1 d U
O5W O 1.056(4) 0.288(4) -0.061(3) 0.16(2) Uani 1 1 d .
O6W O 0.920(3) 0.164(3) 0.7736(18) 0.097(12) Uani 1 1 d .
O7W O 1.033(5) 0.470(5) 0.067(4) 0.064(15) Uani 0.50 1 d PU
Cu1 Cu 0.5461(3) 0.2263(3) -0.0286(2) 0.0345(9) Uani 1 1 d .
Cu2 Cu 0.5000 0.0000 0.5000 0.0246(11) Uani 1 2 d S
Cu3 Cu 1.2056(3) 0.3450(3) 0.55899(19) 0.0147(7) Uani 1 1 d .
Cu4 Cu 0.9320(2) 0.2942(2) 0.5453(2) 0.0145(7) Uani 1 1 d .
Cu5 Cu 0.8581(2) 0.4687(2) 0.4825(2) 0.0152(7) Uani 1 1 d .
N1 N 0.577(2) 0.363(2) 0.0804(18) 0.044(7) Uani 1 1 d U
H1A H 0.6376 0.3745 0.1194 0.053 Uiso 1 1 calc R
H1B H 0.5981 0.4306 0.0720 0.053 Uiso 1 1 calc R
N2 N 0.386(2) 0.133(2) 0.0004(18) 0.046(8) Uani 1 1 d .
H2A H 0.3234 0.1289 -0.0320 0.055 Uiso 1 1 calc R
H2B H 0.3726 0.0591 -0.0087 0.055 Uiso 1 1 calc R
N3 N 0.521(2) 0.094(2) -0.1277(17) 0.046(7) Uani 1 1 d DU
H3A H 0.5350 0.0408 -0.1128 0.055 Uiso 1 1 calc R
H3B H 0.4441 0.0563 -0.1580 0.055 Uiso 1 1 calc R
N4 N 0.708(2) 0.319(2) -0.0483(18) 0.047(6) Uani 1 1 d DU
H4A H 0.7103 0.3816 -0.0585 0.057 Uiso 1 1 calc R
H4B H 0.7675 0.3465 -0.0034 0.057 Uiso 1 1 calc R
N5 N 0.3556(18) -0.0542(19) 0.4106(14) 0.023(5) Uani 1 1 d .
H5A H 0.3491 -0.1143 0.3670 0.028 Uiso 1 1 calc R
H5B H 0.2876 -0.0808 0.4285 0.028 Uiso 1 1 calc R
N6 N 0.540(2) 0.1659(19) 0.5054(15) 0.027(6) Uani 1 1 d U
H6A H 0.5594 0.2152 0.5581 0.033 Uiso 1 1 calc R
H6B H 0.6040 0.1948 0.4840 0.033 Uiso 1 1 calc R
N7 N 1.3819(17) 0.4504(18) 0.6202(13) 0.019(5) Uani 1 1 d U
H7A H 1.4271 0.4684 0.5846 0.023 Uiso 1 1 calc R
H7B H 1.3915 0.5184 0.6571 0.023 Uiso 1 1 calc R
N8 N 1.2112(19) 0.2541(18) 0.6316(14) 0.019(5) Uani 1 1 d .
H8A H 1.1571 0.2522 0.6622 0.023 Uiso 1 1 calc R
H8B H 1.1883 0.1787 0.5993 0.023 Uiso 1 1 calc R
N9 N 0.783(3) -0.052(4) -0.210(3) 0.036 Uiso 0.50 1 d PD
H9C H 0.7193 -0.1045 -0.2033 0.043 Uiso 0.50 1 calc PR
H9D H 0.7844 -0.0478 -0.2579 0.043 Uiso 0.50 1 calc PR
N10 N 1.027(4) 0.127(4) 0.0100(13) 0.039 Uiso 0.50 1 d PD
H10C H 1.0872 0.1737 -0.0041 0.047 Uiso 0.50 1 calc PR
H10D H 1.0357 0.1307 0.0600 0.047 Uiso 0.50 1 calc PR
C1 C 0.457(3) 0.323(3) 0.107(3) 0.049(10) Uani 1 1 d .
H1C H 0.4735 0.3633 0.1663 0.058 Uiso 1 1 calc R
H1D H 0.4042 0.3440 0.0800 0.058 Uiso 1 1 calc R
C2 C 0.394(3) 0.193(3) 0.086(2) 0.047(9) Uani 1 1 d U
H2C H 0.4391 0.1726 0.1210 0.056 Uiso 1 1 calc R
H2D H 0.3132 0.1669 0.0953 0.056 Uiso 1 1 calc R
C3 C 0.607(2) 0.140(3) -0.1774(19) 0.062 Uiso 1 1 d D
H3C H 0.5720 0.1671 -0.2128 0.074 Uiso 1 1 calc R
H3D H 0.6202 0.0773 -0.2118 0.074 Uiso 1 1 calc R
C4 C 0.725(3) 0.241(3) -0.1197(18) 0.055(7) Uani 1 1 d DU
H4C H 0.7725 0.2089 -0.1000 0.066 Uiso 1 1 calc R
H4D H 0.7703 0.2872 -0.1497 0.066 Uiso 1 1 calc R
C5 C 0.369(3) 0.045(2) 0.386(2) 0.041(9) Uani 1 1 d .
H5C H 0.4153 0.0495 0.3449 0.050 Uiso 1 1 calc R
H5D H 0.2888 0.0312 0.3617 0.050 Uiso 1 1 calc R
C6 C 0.429(3) 0.156(3) 0.457(2) 0.036(8) Uani 1 1 d .
H6C H 0.3742 0.1599 0.4912 0.044 Uiso 1 1 calc R
H6D H 0.4532 0.2219 0.4383 0.044 Uiso 1 1 calc R
C7 C 1.423(3) 0.391(3) 0.663(3) 0.048(10) Uani 1 1 d .
H7C H 1.4861 0.4510 0.7119 0.058 Uiso 1 1 calc R
H7D H 1.4598 0.3520 0.6272 0.058 Uiso 1 1 calc R
C8 C 1.329(2) 0.304(3) 0.686(2) 0.036(8) Uani 1 1 d .
H8C H 1.3485 0.2412 0.6839 0.044 Uiso 1 1 calc R
H8D H 1.3277 0.3416 0.7419 0.044 Uiso 1 1 calc R
C9 C 0.891(4) 0.032(5) -0.139(2) 0.039 Uiso 0.50 1 d PD
H9A H 0.9072 0.1099 -0.1365 0.046 Uiso 0.50 1 calc PR
H9B H 0.9579 0.0215 -0.1576 0.046 Uiso 0.50 1 calc PR
C10 C 0.911(3) 0.041(4) -0.052(2) 0.037(15) Uani 0.50 1 d PDU
H10A H 0.8486 0.0574 -0.0304 0.044 Uiso 0.50 1 calc PR
H10B H 0.8931 -0.0366 -0.0526 0.044 Uiso 0.50 1 calc PR
O4W O 0.4375(19) 0.2797(19) -0.1223(16) 0.049(6) Uani 1 1 d .
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'
As As 0.0499 2.0058 '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'
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'
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
O8 As1 O14 108.5(7) . .
O8 As1 O5 106.5(8) . .
O14 As1 O5 105.5(8) . .
O8 As1 O34 112.6(8) . .
O14 As1 O34 110.7(8) . .
O5 As1 O34 112.7(8) . .
O1 W1 O4 101.7(8) . .
O1 W1 O2 98.3(8) . .
O4 W1 O2 87.5(7) . .
O1 W1 O3 104.0(8) . .
O4 W1 O3 154.3(7) . .
O2 W1 O3 89.8(7) . .
O1 W1 O6 104.0(8) . .
O4 W1 O6 88.2(6) . .
O2 W1 O6 157.6(8) . .
O3 W1 O6 84.7(7) . .
O1 W1 O5 168.2(7) . .
O4 W1 O5 70.5(6) . .
O2 W1 O5 72.9(7) . .
O3 W1 O5 84.2(6) . .
O6 W1 O5 84.9(7) . .
O7 W2 O9 101.9(8) . .
O7 W2 O6 103.7(8) . .
O9 W2 O6 154.4(7) . .
O7 W2 O10 101.7(8) . .
O9 W2 O10 88.9(7) . .
O6 W2 O10 87.5(7) . .
O7 W2 O11 103.1(9) . .
O9 W2 O11 88.5(7) . .
O6 W2 O11 84.3(7) . .
O10 W2 O11 155.1(7) . .
O7 W2 O8 170.2(7) . .
O9 W2 O8 70.4(6) . .
O6 W2 O8 84.3(7) . .
O10 W2 O8 72.6(6) . .
O11 W2 O8 83.2(7) . .
O12 W3 O13 102.0(8) . .
O12 W3 O15 100.7(8) . .
O13 W3 O15 90.1(7) . .
O12 W3 O11 102.7(8) . .
O13 W3 O11 88.0(7) . .
O15 W3 O11 156.4(8) . .
O12 W3 O3 104.7(8) . .
O13 W3 O3 153.3(8) . .
O15 W3 O3 86.8(7) . .
O11 W3 O3 84.5(7) . .
O12 W3 O14 169.1(6) . .
O13 W3 O14 69.7(6) . .
O15 W3 O14 72.9(7) . .
O11 W3 O14 84.4(7) . .
O3 W3 O14 84.1(6) . .
O16 W4 O18 102.8(8) . .
O16 W4 O19 102.4(8) . .
O18 W4 O19 90.2(7) . .
O16 W4 O17 101.1(7) . .
O18 W4 O17 90.7(7) . .
O19 W4 O17 155.7(6) . .
O16 W4 O15 97.9(9) . .
O18 W4 O15 159.1(7) . .
O19 W4 O15 88.2(7) . .
O17 W4 O15 82.4(7) . .
O16 W4 O14 167.6(7) . .
O18 W4 O14 86.5(7) . .
O19 W4 O14 85.6(6) . .
O17 W4 O14 70.2(5) . .
O15 W4 O14 72.7(7) . .
O20 W5 O21 103.2(8) . .
O20 W5 O22 101.6(8) . .
O21 W5 O22 92.9(7) . .
O20 W5 O19 102.8(8) . .
O21 W5 O19 86.9(7) . .
O22 W5 O19 154.9(7) . .
O20 W5 O2 99.3(8) . .
O21 W5 O2 157.5(7) . .
O22 W5 O2 83.8(8) . .
O19 W5 O2 86.9(7) . .
O20 W5 O5 167.5(7) . .
O21 W5 O5 86.8(6) . .
O22 W5 O5 70.0(6) . .
O19 W5 O5 85.0(6) . .
O2 W5 O5 71.1(6) . .
O24 W6 O23 103.6(8) . .
O24 W6 O22 102.9(7) . .
O23 W6 O22 90.3(7) . .
O24 W6 O4 102.3(8) . .
O23 W6 O4 154.1(6) . .
O22 W6 O4 85.0(7) . .
O24 W6 O25 99.7(7) . .
O23 W6 O25 86.3(7) . .
O22 W6 O25 157.2(7) . .
O4 W6 O25 88.3(7) . .
O24 W6 O5 171.0(8) . .
O23 W6 O5 83.5(6) . .
O22 W6 O5 71.2(6) . .
O4 W6 O5 70.8(6) . .
O25 W6 O5 86.1(6) . .
O24 W6 Cu3 84.6(7) . .
O23 W6 Cu3 33.7(5) . .
O22 W6 Cu3 121.9(6) . .
O4 W6 Cu3 150.4(4) . .
O25 W6 Cu3 62.2(5) . .
O5 W6 Cu3 104.3(4) . .
O26 W7 O27 104.3(8) . .
O26 W7 O25 100.1(8) . .
O27 W7 O25 86.8(7) . .
O26 W7 O28 102.7(7) . .
O27 W7 O28 91.7(7) . .
O25 W7 O28 156.8(7) . .
O26 W7 O10 101.1(8) . .
O27 W7 O10 154.5(6) . .
O25 W7 O10 86.9(7) . .
O28 W7 O10 84.5(7) . .
O26 W7 O8 173.6(7) . .
O27 W7 O8 81.0(6) . .
O25 W7 O8 83.5(6) . .
O28 W7 O8 73.4(6) . .
O10 W7 O8 73.7(6) . .
O26 W7 Cu3 85.5(6) . .
O27 W7 Cu3 32.8(4) . .
O25 W7 Cu3 63.6(5) . .
O28 W7 Cu3 122.3(5) . .
O10 W7 Cu3 150.5(5) . .
O8 W7 Cu3 100.8(4) . .
O29 W8 O30 104.9(8) . .
O29 W8 O31 102.9(7) . .
O30 W8 O31 96.0(8) . .
O29 W8 O28 99.6(7) . .
O30 W8 O28 87.8(7) . .
O31 W8 O28 155.3(7) . .
O29 W8 O9 99.2(8) . .
O30 W8 O9 154.2(7) . .
O31 W8 O9 87.3(7) . .
O28 W8 O9 79.2(7) . .
O29 W8 O8 168.7(7) . .
O30 W8 O8 83.5(7) . .
O31 W8 O8 83.4(6) . .
O28 W8 O8 72.8(6) . .
O9 W8 O8 71.4(6) . .
O33 W9 O32 103.5(8) . .
O33 W9 O31 91.6(8) . .
O32 W9 O31 101.5(7) . .
O33 W9 O17 93.0(7) . .
O32 W9 O17 100.2(7) . .
O31 W9 O17 156.1(7) . .
O33 W9 O13 157.1(7) . .
O32 W9 O13 99.4(8) . .
O31 W9 O13 85.0(7) . .
O17 W9 O13 81.7(7) . .
O33 W9 O14 85.7(7) . .
O32 W9 O14 168.6(7) . .
O31 W9 O14 84.7(6) . .
O17 W9 O14 72.2(6) . .
O13 W9 O14 71.4(7) . .
W1 O1 N10 109.0(15) . .
W1 O2 W5 123.5(10) . .
W1 O3 W3 152.7(9) . .
W1 O4 W6 126.4(8) . .
As1 O5 W6 120.6(8) . .
As1 O5 W1 127.3(8) . .
W6 O5 W1 92.2(5) . .
As1 O5 W5 122.4(8) . .
W6 O5 W5 92.7(5) . .
W1 O5 W5 92.5(6) . .
W2 O6 W1 153.4(10) . .
As1 O8 W8 122.7(8) . .
As1 O8 W7 125.7(8) . .
W8 O8 W7 91.4(6) . .
As1 O8 W2 125.6(9) . .
W8 O8 W2 91.9(5) . .
W7 O8 W2 89.2(5) . .
W2 O9 W8 126.2(8) . .
W2 O10 W7 124.2(8) . .
W2 O11 W3 154.7(10) . .
W3 O13 W9 126.5(9) . .
As1 O14 W9 122.0(9) . .
As1 O14 W4 124.6(8) . .
W9 O14 W4 93.9(5) . .
As1 O14 W3 124.6(8) . .
W9 O14 W3 92.4(5) . .
W4 O14 W3 90.2(6) . .
W3 O15 W4 124.2(10) . .
W4 O17 W9 123.0(7) . .
W4 O18 Cu4 130.3(10) . 2_766
W4 O18 Cu3 116.6(7) . 2_766
Cu4 O18 Cu3 91.5(7) 2_766 2_766
W4 O18 Cu5 128.2(8) . .
Cu4 O18 Cu5 94.7(7) 2_766 .
Cu3 O18 Cu5 80.4(6) 2_766 .
W4 O19 W5 149.6(10) . .
W5 O21 Cu4 132.0(9) . 2_766
W5 O21 Cu5 126.1(7) . 2_766
Cu4 O21 Cu5 100.4(7) 2_766 2_766
W6 O22 W5 126.0(8) . .
W6 O23 Cu5 136.7(9) . 2_766
W6 O23 Cu3 115.6(7) . .
Cu5 O23 Cu3 106.6(8) 2_766 .
W7 O25 W6 152.9(9) . .
W7 O27 Cu3 116.6(8) . .
W7 O27 Cu4 138.2(8) . .
Cu3 O27 Cu4 105.1(7) . .
W7 O28 W8 121.6(8) . .
W8 O29 Cu2 117.5(8) . .
W8 O30 Cu4 144.0(10) . .
W8 O31 W9 150.7(10) . .
W9 O33 Cu5 144.2(10) . .
As1 O34 Cu5 121.6(8) . .
As1 O34 Cu5 118.4(8) . 2_766
Cu5 O34 Cu5 105.9(7) . 2_766
As1 O34 Cu4 114.7(7) . .
Cu5 O34 Cu4 94.4(6) . .
Cu5 O34 Cu4 96.6(6) 2_766 .
N3 Cu1 N4 86.6(10) . .
N3 Cu1 N2 95.8(11) . .
N4 Cu1 N2 175.8(12) . .
N3 Cu1 N1 176.4(11) . .
N4 Cu1 N1 93.4(11) . .
N2 Cu1 N1 84.0(11) . .
N3 Cu1 O4W 86.6(10) . .
N4 Cu1 O4W 93.0(10) . .
N2 Cu1 O4W 90.6(9) . .
N1 Cu1 O4W 97.0(10) . .
N5 Cu2 N5 180.000(4) . 2_656
N5 Cu2 N6 84.8(9) . .
N5 Cu2 N6 95.2(9) 2_656 .
N5 Cu2 N6 95.2(9) . 2_656
N5 Cu2 N6 84.8(9) 2_656 2_656
N6 Cu2 N6 180.000(2) . 2_656
N5 Cu2 O29 84.4(8) . .
N5 Cu2 O29 95.6(8) 2_656 .
N6 Cu2 O29 99.4(7) . .
N6 Cu2 O29 80.6(7) 2_656 .
N5 Cu2 O29 95.6(8) . 2_656
N5 Cu2 O29 84.4(8) 2_656 2_656
N6 Cu2 O29 80.6(7) . 2_656
N6 Cu2 O29 99.4(7) 2_656 2_656
O29 Cu2 O29 180.000(3) . 2_656
O27 Cu3 N7 173.8(8) . .
O27 Cu3 N8 94.7(8) . .
N7 Cu3 N8 82.8(9) . .
O27 Cu3 O23 87.6(6) . .
N7 Cu3 O23 94.4(7) . .
N8 Cu3 O23 172.8(8) . .
O27 Cu3 O18 77.2(6) . 2_766
N7 Cu3 O18 108.7(7) . 2_766
N8 Cu3 O18 100.2(7) . 2_766
O23 Cu3 O18 86.9(6) . 2_766
O27 Cu3 Cu4 38.0(5) . .
N7 Cu3 Cu4 147.8(6) . .
N8 Cu3 Cu4 98.4(6) . .
O23 Cu3 Cu4 87.5(4) . .
O18 Cu3 Cu4 39.2(4) 2_766 .
O27 Cu3 Cu5 84.3(4) . 2_766
N7 Cu3 Cu5 100.7(6) . 2_766
N8 Cu3 Cu5 151.3(6) . 2_766
O23 Cu3 Cu5 35.7(4) . 2_766
O18 Cu3 Cu5 51.5(4) 2_766 2_766
Cu4 Cu3 Cu5 63.72(9) . 2_766
O27 Cu3 W7 30.7(5) . .
N7 Cu3 W7 143.5(6) . .
N8 Cu3 W7 92.1(6) . .
O23 Cu3 W7 86.4(5) . .
O18 Cu3 W7 107.7(4) 2_766 .
Cu4 Cu3 W7 68.62(9) . .
Cu5 Cu3 W7 100.85(11) 2_766 .
O27 Cu3 W6 86.2(5) . .
N7 Cu3 W6 92.5(6) . .
N8 Cu3 W6 142.6(6) . .
O23 Cu3 W6 30.7(5) . .
O18 Cu3 W6 116.3(4) 2_766 .
Cu4 Cu3 W6 104.59(10) . .
Cu5 Cu3 W6 66.04(8) 2_766 .
W7 Cu3 W6 70.14(9) . .
O30 Cu4 O21 90.3(7) . 2_766
O30 Cu4 O18 172.5(7) . 2_766
O21 Cu4 O18 88.1(7) 2_766 2_766
O30 Cu4 O27 93.5(7) . .
O21 Cu4 O27 165.1(7) 2_766 .
O18 Cu4 O27 86.2(7) 2_766 .
O30 Cu4 O1W 94.2(7) . .
O21 Cu4 O1W 108.6(7) 2_766 .
O18 Cu4 O1W 93.3(7) 2_766 .
O27 Cu4 O1W 85.5(6) . .
O30 Cu4 O34 87.2(7) . .
O21 Cu4 O34 80.6(6) 2_766 .
O18 Cu4 O34 85.3(6) 2_766 .
O27 Cu4 O34 85.2(6) . .
O1W Cu4 O34 170.6(6) . .
O30 Cu4 Cu3 130.2(5) . .
O21 Cu4 Cu3 136.0(5) 2_766 .
O18 Cu4 Cu3 49.3(5) 2_766 .
O27 Cu4 Cu3 36.9(4) . .
O1W Cu4 Cu3 87.4(4) . .
O34 Cu4 Cu3 84.7(4) . .
O30 Cu4 Cu5 82.4(5) . .
O21 Cu4 Cu5 43.5(5) 2_766 .
O18 Cu4 Cu5 91.4(5) 2_766 .
O27 Cu4 Cu5 122.9(5) . .
O1W Cu4 Cu5 151.5(4) . .
O34 Cu4 Cu5 37.9(4) . .
Cu3 Cu4 Cu5 116.40(11) . .
O30 Cu4 Cu5 123.8(6) . 2_766
O21 Cu4 Cu5 86.7(5) 2_766 2_766
O18 Cu4 Cu5 48.7(5) 2_766 2_766
O27 Cu4 Cu5 79.2(4) . 2_766
O1W Cu4 Cu5 139.4(4) . 2_766
O34 Cu4 Cu5 37.1(4) . 2_766
Cu3 Cu4 Cu5 58.36(9) . 2_766
Cu5 Cu4 Cu5 58.38(10) . 2_766
O23 Cu5 O33 95.8(7) 2_766 .
O23 Cu5 O34 166.2(6) 2_766 .
O33 Cu5 O34 96.3(6) . .
O23 Cu5 O34 93.0(6) 2_766 2_766
O33 Cu5 O34 167.6(7) . 2_766
O34 Cu5 O34 74.1(7) . 2_766
O23 Cu5 O21 101.5(7) 2_766 2_766
O33 Cu5 O21 98.6(6) . 2_766
O34 Cu5 O21 83.2(6) . 2_766
O34 Cu5 O21 88.2(6) 2_766 2_766
O23 Cu5 O18 85.6(6) 2_766 .
O33 Cu5 O18 89.5(6) . .
O34 Cu5 O18 87.9(6) . .
O34 Cu5 O18 82.4(6) 2_766 .
O21 Cu5 O18 168.6(5) 2_766 .
O23 Cu5 Cu3 37.8(5) 2_766 2_766
O33 Cu5 Cu3 90.3(5) . 2_766
O34 Cu5 Cu3 135.5(5) . 2_766
O34 Cu5 Cu3 91.3(4) 2_766 2_766
O21 Cu5 Cu3 139.2(4) 2_766 2_766
O18 Cu5 Cu3 48.1(4) . 2_766
O23 Cu5 Cu5 129.8(5) 2_766 2_766
O33 Cu5 Cu5 132.9(5) . 2_766
O34 Cu5 Cu5 37.2(4) . 2_766
O34 Cu5 Cu5 36.9(4) 2_766 2_766
O21 Cu5 Cu5 84.6(4) 2_766 2_766
O18 Cu5 Cu5 83.9(4) . 2_766
Cu3 Cu5 Cu5 117.38(13) 2_766 2_766
O23 Cu5 Cu4 137.6(5) 2_766 .
O33 Cu5 Cu4 94.1(5) . .
O34 Cu5 Cu4 47.8(5) . .
O34 Cu5 Cu4 85.2(4) 2_766 .
O21 Cu5 Cu4 36.2(4) 2_766 .
O18 Cu5 Cu4 135.6(4) . .
Cu3 Cu5 Cu4 174.14(14) 2_766 .
Cu5 Cu5 Cu4 61.82(10) 2_766 .
O23 Cu5 Cu4 83.9(5) 2_766 2_766
O33 Cu5 Cu4 126.0(5) . 2_766
O34 Cu5 Cu4 83.6(4) . 2_766
O34 Cu5 Cu4 46.3(5) 2_766 2_766
O21 Cu5 Cu4 134.5(4) 2_766 2_766
O18 Cu5 Cu4 36.6(4) . 2_766
Cu3 Cu5 Cu4 57.92(9) 2_766 2_766
Cu5 Cu5 Cu4 59.80(10) 2_766 2_766
Cu4 Cu5 Cu4 121.62(10) . 2_766
C1 N1 Cu1 106(2) . .
C1 N1 H1A 110.5 . .
Cu1 N1 H1A 110.5 . .
C1 N1 H1B 110.5 . .
Cu1 N1 H1B 110.5 . .
H1A N1 H1B 108.7 . .
C2 N2 Cu1 109.8(19) . .
C2 N2 H2A 109.7 . .
Cu1 N2 H2A 109.7 . .
C2 N2 H2B 109.7 . .
Cu1 N2 H2B 109.7 . .
H2A N2 H2B 108.2 . .
C3 N3 Cu1 109(2) . .
C3 N3 H3A 109.8 . .
Cu1 N3 H3A 109.8 . .
C3 N3 H3B 109.8 . .
Cu1 N3 H3B 109.8 . .
H3A N3 H3B 108.2 . .
C4 N4 Cu1 109(2) . .
C4 N4 H4A 109.9 . .
Cu1 N4 H4A 109.9 . .
C4 N4 H4B 109.9 . .
Cu1 N4 H4B 109.9 . .
H4A N4 H4B 108.3 . .
C5 N5 Cu2 109.8(17) . .
C5 N5 H5A 109.7 . .
Cu2 N5 H5A 109.7 . .
C5 N5 H5B 109.7 . .
Cu2 N5 H5B 109.7 . .
H5A N5 H5B 108.2 . .
C6 N6 Cu2 107.4(16) . .
C6 N6 H6A 110.2 . .
Cu2 N6 H6A 110.2 . .
C6 N6 H6B 110.2 . .
Cu2 N6 H6B 110.2 . .
H6A N6 H6B 108.5 . .
C7 N7 Cu3 110.3(17) . .
C7 N7 H7A 109.6 . .
Cu3 N7 H7A 109.6 . .
C7 N7 H7B 109.6 . .
Cu3 N7 H7B 109.6 . .
H7A N7 H7B 108.1 . .
C8 N8 Cu3 113.7(16) . .
C8 N8 H8A 108.8 . .
Cu3 N8 H8A 108.8 . .
C8 N8 H8B 108.8 . .
Cu3 N8 H8B 108.8 . .
H8A N8 H8B 107.7 . .
C9 N9 H9C 120.0 . .
C9 N9 H9D 120.0 . .
H9C N9 H9D 120.0 . .
C10 N10 O1 171(4) . .
C10 N10 H10C 120.0 . .
O1 N10 H10C 64.5 . .
C10 N10 H10D 120.0 . .
O1 N10 H10D 56.2 . .
H10C N10 H10D 120.0 . .
C2 C1 N1 111(3) . .
C2 C1 H1C 109.5 . .
N1 C1 H1C 109.5 . .
C2 C1 H1D 109.5 . .
N1 C1 H1D 109.5 . .
H1C C1 H1D 108.1 . .
N2 C2 C1 109(3) . .
N2 C2 H2C 109.9 . .
C1 C2 H2C 109.9 . .
N2 C2 H2D 109.9 . .
C1 C2 H2D 109.9 . .
H2C C2 H2D 108.3 . .
N3 C3 C4 109(3) . .
N3 C3 H3C 110.0 . .
C4 C3 H3C 110.0 . .
N3 C3 H3D 110.0 . .
C4 C3 H3D 110.0 . .
H3C C3 H3D 108.3 . .
N4 C4 C3 113(3) . .
N4 C4 H4C 109.0 . .
C3 C4 H4C 109.0 . .
N4 C4 H4D 109.0 . .
C3 C4 H4D 109.0 . .
H4C C4 H4D 107.8 . .
C6 C5 N5 111(3) . .
C6 C5 H5C 109.5 . .
N5 C5 H5C 109.5 . .
C6 C5 H5D 109.5 . .
N5 C5 H5D 109.5 . .
H5C C5 H5D 108.1 . .
C5 C6 N6 110(2) . .
C5 C6 H6C 109.7 . .
N6 C6 H6C 109.7 . .
C5 C6 H6D 109.7 . .
N6 C6 H6D 109.7 . .
H6C C6 H6D 108.2 . .
N7 C7 C8 115(2) . .
N7 C7 H7C 108.4 . .
C8 C7 H7C 108.4 . .
N7 C7 H7D 108.4 . .
C8 C7 H7D 108.4 . .
H7C C7 H7D 107.5 . .
N8 C8 C7 111(3) . .
N8 C8 H8C 109.3 . .
C7 C8 H8C 109.3 . .
N8 C8 H8D 109.3 . .
C7 C8 H8D 109.3 . .
H8C C8 H8D 108.0 . .
N9 C9 C10 130(4) . .
N9 C9 H9A 104.9 . .
C10 C9 H9A 104.9 . .
N9 C9 H9B 104.9 . .
C10 C9 H9B 104.9 . .
H9A C9 H9B 105.8 . .
N10 C10 C9 122.2(13) . .
N10 C10 H10A 106.8 . .
C9 C10 H10A 106.8 . .
N10 C10 H10B 106.8 . .
C9 C10 H10B 106.8 . .
H10A C10 H10B 106.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
As1 O8 1.698(15) .
As1 O14 1.708(16) .
As1 O5 1.721(16) .
As1 O34 1.746(16) .
W1 O1 1.726(18) .
W1 O4 1.916(15) .
W1 O2 1.919(16) .
W1 O3 1.928(15) .
W1 O6 1.954(17) .
W1 O5 2.409(18) .
W2 O7 1.721(19) .
W2 O9 1.912(17) .
W2 O6 1.912(17) .
W2 O10 1.912(16) .
W2 O11 1.922(16) .
W2 O8 2.482(17) .
W3 O12 1.741(18) .
W3 O13 1.891(18) .
W3 O15 1.917(17) .
W3 O11 1.937(17) .
W3 O3 1.942(15) .
W3 O14 2.475(19) .
W4 O16 1.727(17) .
W4 O18 1.844(18) .
W4 O19 1.906(16) .
W4 O17 1.977(16) .
W4 O15 2.01(2) .
W4 O14 2.425(15) .
W5 O20 1.725(16) .
W5 O21 1.843(18) .
W5 O22 1.958(17) .
W5 O19 1.960(15) .
W5 O2 2.033(19) .
W5 O5 2.411(16) .
W6 O24 1.711(16) .
W6 O23 1.875(17) .
W6 O22 1.929(16) .
W6 O4 1.947(17) .
W6 O25 1.977(17) .
W6 O5 2.376(15) .
W6 Cu3 3.316(4) .
W7 O26 1.733(17) .
W7 O27 1.863(16) .
W7 O25 1.915(17) .
W7 O28 1.924(16) .
W7 O10 1.965(17) .
W7 O8 2.399(15) .
W7 Cu3 3.268(4) .
W8 O29 1.737(16) .
W8 O30 1.795(18) .
W8 O31 1.933(17) .
W8 O28 1.991(15) .
W8 O9 2.005(18) .
W8 O8 2.378(16) .
W9 O33 1.703(18) .
W9 O32 1.724(16) .
W9 O31 1.969(16) .
W9 O17 1.978(16) .
W9 O13 1.994(19) .
W9 O14 2.331(15) .
O1 N10 1.81(3) .
O18 Cu4 2.010(17) 2_766
O18 Cu3 2.412(17) 2_766
O18 Cu5 2.536(18) .
O21 Cu4 1.979(16) 2_766
O21 Cu5 2.306(17) 2_766
O23 Cu5 1.942(15) 2_766
O23 Cu3 2.041(16) .
O27 Cu3 1.978(15) .
O27 Cu4 2.027(16) .
O29 Cu2 2.697(18) .
O30 Cu4 1.959(17) .
O33 Cu5 2.019(17) .
O34 Cu5 2.030(15) .
O34 Cu5 2.041(15) 2_766
O34 Cu4 2.449(16) .
O1W Cu4 2.311(18) .
Cu1 N3 1.97(3) .
Cu1 N4 2.00(3) .
Cu1 N2 2.07(3) .
Cu1 N1 2.08(3) .
Cu1 O4W 2.50(2) .
Cu2 N5 1.99(2) .
Cu2 N5 1.99(2) 2_656
Cu2 N6 2.04(2) .
Cu2 N6 2.04(2) 2_656
Cu2 O29 2.697(18) 2_656
Cu3 N7 2.01(2) .
Cu3 N8 2.03(2) .
Cu3 O18 2.412(17) 2_766
Cu3 Cu4 3.179(4) .
Cu3 Cu5 3.194(4) 2_766
Cu4 O21 1.979(16) 2_766
Cu4 O18 2.010(17) 2_766
Cu4 Cu5 3.298(4) .
Cu4 Cu5 3.363(4) 2_766
Cu5 O23 1.942(15) 2_766
Cu5 O34 2.041(15) 2_766
Cu5 O21 2.306(17) 2_766
Cu5 Cu3 3.194(4) 2_766
Cu5 Cu5 3.249(6) 2_766
Cu5 Cu4 3.363(4) 2_766
N1 C1 1.54(4) .
N1 H1A 0.9000 .
N1 H1B 0.9000 .
N2 C2 1.45(4) .
N2 H2A 0.9000 .
N2 H2B 0.9000 .
N3 C3 1.487(10) .
N3 H3A 0.9000 .
N3 H3B 0.9000 .
N4 C4 1.478(10) .
N4 H4A 0.9000 .
N4 H4B 0.9000 .
N5 C5 1.47(3) .
N5 H5A 0.9000 .
N5 H5B 0.9000 .
N6 C6 1.50(3) .
N6 H6A 0.9000 .
N6 H6B 0.9000 .
N7 C7 1.45(4) .
N7 H7A 0.9000 .
N7 H7B 0.9000 .
N8 C8 1.44(3) .
N8 H8A 0.9000 .
N8 H8B 0.9000 .
N9 C9 1.486(10) .
N9 H9C 0.8600 .
N9 H9D 0.8600 .
N10 C10 1.475(10) .
N10 H10C 0.8600 .
N10 H10D 0.8600 .
C1 C2 1.48(5) .
C1 H1C 0.9700 .
C1 H1D 0.9700 .
C2 H2C 0.9700 .
C2 H2D 0.9700 .
C3 C4 1.502(10) .
C3 H3C 0.9700 .
C3 H3D 0.9700 .
C4 H4C 0.9700 .
C4 H4D 0.9700 .
C5 C6 1.45(4) .
C5 H5C 0.9700 .
C5 H5D 0.9700 .
C6 H6C 0.9700 .
C6 H6D 0.9700 .
C7 C8 1.46(4) .
C7 H7C 0.9700 .
C7 H7D 0.9700 .
C8 H8C 0.9700 .
C8 H8D 0.9700 .
C9 C10 1.499(10) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A O15 0.90 2.28 3.09(3) 148.9 .
N1 H1A O17 0.90 2.53 3.30(3) 144.1 .
N1 H1B O3W 0.90 2.20 3.08(4) 166.6 2_765
N2 H2A O7 0.90 2.27 3.17(3) 176.1 2_655
N2 H2B O12 0.90 2.35 3.22(3) 164.3 2_655
N3 H3A O13 0.90 2.65 3.15(3) 116.1 2_655
N3 H3B O9 0.90 2.63 3.45(3) 152.6 2_655
N3 H3B O31 0.90 2.63 3.27(3) 128.3 2_655
N4 H4A O2W 0.90 2.27 3.09(3) 152.7 2_765
N4 H4B O15 0.90 2.65 3.42(4) 144.0 .
N5 H5A O20 0.90 2.20 2.99(3) 146.1 1_445
N5 H5B O1W 0.90 2.27 3.00(3) 137.9 2_656
N5 H5B O30 0.90 2.60 3.31(3) 136.9 2_656
N6 H6A O20 0.90 2.43 3.19(3) 141.4 2_766
N6 H6B O30 0.90 2.46 3.20(3) 139.1 .
N7 H7A O24 0.90 2.23 2.98(3) 141.0 2_866
N7 H7A O24 0.90 2.68 3.40(3) 137.5 .
N7 H7B O17 0.90 2.18 2.97(3) 145.4 2_766
N8 H8A O16 0.90 2.30 2.98(3) 132.2 2_766
N8 H8B O28 0.90 2.36 3.13(2) 144.2 2_756
N8 H8B O26 0.90 2.62 3.36(3) 139.4 .
N9 H9C O32 0.86 2.45 3.07(4) 129.7 2_655
N10 H10C O5W 0.86 2.22 2.72(6) 117.8 .
N10 H10C O7 0.86 2.46 3.06(4) 127.3 2_755
N10 H10D O6 0.86 2.36 3.20(4) 166.7 .
N10 H10D O3 0.86 2.61 3.00(4) 109.4 .
