#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/39/4503982.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_4503982
loop_
_publ_author_name
'Fan, Linlin'
'Xiao, Dongrong'
'Wang, Enbo'
'Li, Yangguang'
'Su, Zhongming'
'Wang, Xinlong'
'Liu, Jia'
_publ_section_title
;
 An Unprecedented Fivefold Interpenetrating Network Based on
 Polyoxometalate Building Blocks
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              592
_journal_paper_doi               10.1021/cg060621p
_journal_volume                  7
_journal_year                    2007
_chemical_formula_sum            'C70 H59 Cl2 Cu7 N14 O41.5 P W12'
_chemical_formula_weight         4513.13
_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                99.23(3)
_cell_angle_beta                 90.25(3)
_cell_angle_gamma                105.11(3)
_cell_formula_units_Z            1
_cell_length_a                   12.341(3)
_cell_length_b                   13.238(3)
_cell_length_c                   15.373(3)
_cell_measurement_reflns_used    17937
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.12
_cell_volume                     2390.5(10)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_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      293(2)
_diffrn_detector_area_resol_mean 0.01
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       Oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotation anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_sigmaI/netI    0.0750
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17937
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.12
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    16.051
_exptl_absorpt_correction_T_max  0.1135
_exptl_absorpt_correction_T_min  0.0860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR by T.Higashi    8 March, 1995'
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    3.132
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2045
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         4.460
_refine_diff_density_min         -3.881
_refine_diff_density_rms         0.362
_refine_ls_extinction_coef       0.00022(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     776
_refine_ls_number_reflns         8016
_refine_ls_number_restraints     470
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_gt           0.0871
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+205.8698P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1838
_refine_ls_wR_factor_ref         0.1881
_reflns_number_gt                7162
_reflns_number_total             8016
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg060621psi20060917_091438.cif
_cod_data_source_block           v39a
_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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2390.5(8)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C70 H59 Cl2 Cu7 N14 O41.50 P W12'
_cod_database_code               4503982
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
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.32959(12) 0.31589(9) -0.16878(7) 0.0591(5) Uani 1 1 d . . .
W2 W 0.52103(10) 0.77085(8) 0.01398(8) 0.0459(3) Uani 1 1 d . . .
W3 W 0.35382(8) 0.35930(7) 0.15843(5) 0.0244(2) Uani 1 1 d . . .
W4 W 0.35145(10) 0.58764(7) -0.15538(6) 0.0374(3) Uani 1 1 d . . .
W5 W 0.37567(10) 0.63202(10) 0.17224(7) 0.0435(3) Uani 1 1 d . . .
W6 W 0.20561(9) 0.44799(8) 0.00328(7) 0.0363(3) Uani 1 1 d . . .
P1 P 0.5000 0.5000 0.0000 0.0090(12) Uani 1 2 d SU . .
O1 O 0.2501(14) 0.2283(12) -0.2501(10) 0.034(4) Uani 1 1 d U A .
O2 O 0.362(3) 0.446(2) -0.1966(18) 0.022(6) Uani 0.50 1 d PU A 1
O2A O 0.297(3) 0.447(2) -0.219(2) 0.030(7) Uani 0.50 1 d PU A 2
O3 O 0.253(3) 0.338(2) -0.082(2) 0.027(7) Uani 0.50 1 d PU A 1
O3A O 0.182(3) 0.338(2) -0.094(2) 0.028(7) Uani 0.50 1 d PU A 2
O4 O 0.642(3) 0.750(3) 0.078(2) 0.029(7) Uani 0.47 1 d PU . 1
O4A O 0.639(2) 0.814(2) 0.1166(17) 0.021(6) Uani 0.53 1 d PU . 2
O5 O 0.533(3) 0.641(2) 0.196(2) 0.027(7) Uani 0.50 1 d PU . 1
O5A O 0.520(3) 0.706(2) 0.2410(18) 0.024(6) Uani 0.50 1 d PU . 2
O6 O 0.5325(16) 0.9003(13) 0.0204(12) 0.044(4) Uani 1 1 d U . .
O7 O 0.2823(19) 0.6340(18) -0.2266(14) 0.061(6) Uani 1 1 d U A .
O8 O 0.201(4) 0.541(3) -0.088(3) 0.048(10) Uani 0.50 1 d PU A 1
O8A O 0.262(3) 0.549(2) -0.068(2) 0.031(7) Uani 0.50 1 d PDU A 2
O9 O 0.502(3) 0.632(3) -0.224(2) 0.032(8) Uani 0.50 1 d PU . 1
O9A O 0.490(3) 0.601(3) -0.187(2) 0.029(7) Uani 0.50 1 d PU . 2
O10 O 0.4023(19) 0.7138(18) -0.0716(16) 0.069(6) Uani 1 1 d U A .
O11 O 0.492(2) 0.4072(19) 0.0645(16) 0.013(5) Uani 0.50 1 d PU . .
O12 O 0.281(2) 0.2884(18) 0.2316(14) 0.067(6) Uani 1 1 d U . .
O13 O 0.3645(18) 0.5022(16) 0.2104(14) 0.057(5) Uani 1 1 d U . .
O14 O 0.366(3) 0.230(3) 0.092(2) 0.028(7) Uani 0.50 1 d PU . 1
O14A O 0.384(2) 0.262(2) 0.058(2) 0.020(6) Uani 0.50 1 d PU . 2
O15 O 0.606(2) 0.520(2) -0.0642(18) 0.019(6) Uani 0.50 1 d PU . .
O16 O 0.3173(18) 0.6934(15) 0.2550(13) 0.052(5) Uani 1 1 d U . .
O17 O 0.2524(17) 0.5687(13) 0.0932(12) 0.046(5) Uani 1 1 d U A .
O18 O 0.408(3) 0.770(2) 0.123(2) 0.032(7) Uani 0.52 1 d PU . 1
O18A O 0.413(2) 0.714(2) 0.083(2) 0.026(7) Uani 0.48 1 d PDU . 2
O19 O 0.057(4) 0.434(3) 0.028(3) 0.047(11) Uani 0.50 1 d PU A 1
O19A O 0.076(4) 0.415(4) -0.008(3) 0.051(12) Uani 0.50 1 d PU A 2
O20 O 0.2318(18) 0.3585(16) 0.0834(13) 0.056(5) Uani 1 1 d U A .
O21 O 0.379(2) 0.475(2) -0.0628(18) 0.025(6) Uani 0.50 1 d PDU A .
O22 O 0.511(3) 0.619(2) 0.071(2) 0.032(7) Uani 0.50 1 d PDU . .
Cu1 Cu 0.0832(5) 0.2836(6) 0.5180(3) 0.1036(19) Uani 1 1 d U . .
Cu2 Cu 1.0000 0.5000 0.5000 0.081(2) Uani 1 2 d S . .
Cu3 Cu -0.6375(3) -0.0790(3) 0.8967(2) 0.0545(10) Uani 1 1 d . . .
Cu4 Cu -0.1229(5) 0.1041(3) 0.3376(3) 0.0779(15) Uani 1 1 d . . .
Cl1 Cl -0.0042(8) 0.2864(8) 0.3881(5) 0.081(3) Uani 1 1 d . . .
N1 N 0.249(2) 0.3321(19) 0.5114(15) 0.049(6) Uani 1 1 d U . .
N2 N 0.842(2) 0.449(2) 0.5019(17) 0.056(6) Uani 1 1 d U . .
N3 N -0.563(2) -0.0568(17) 0.7928(14) 0.045(5) Uani 1 1 d U . .
N4 N -0.2209(19) 0.0670(17) 0.4308(14) 0.041(5) Uani 1 1 d U . .
N5 N -0.2633(17) 0.1124(17) 1.0095(13) 0.038(5) Uani 1 1 d U . .
N6 N 0.015(3) 0.251(3) 0.627(2) 0.084(9) Uani 1 1 d U . .
N7 N -0.0826(19) 0.0727(17) 0.2172(14) 0.043(5) Uani 1 1 d U . .
C1 C 0.301(2) 0.325(2) 0.4361(17) 0.039(6) Uani 1 1 d U . .
H1 H 0.2583 0.3024 0.3832 0.039 Uiso 1 1 calc R . .
C2 C 0.410(2) 0.3473(18) 0.4332(16) 0.032(5) Uani 1 1 d U . .
H2 H 0.4407 0.3470 0.3779 0.032 Uiso 1 1 calc R . .
C3 C 0.485(2) 0.372(2) 0.5062(18) 0.043(6) Uani 1 1 d U . .
C4 C 0.432(3) 0.371(3) 0.586(2) 0.067(9) Uani 1 1 d U . .
H4 H 0.4743 0.3863 0.6389 0.067 Uiso 1 1 calc R . .
C5 C 0.321(3) 0.349(3) 0.585(2) 0.061(8) Uani 1 1 d U . .
H5 H 0.2883 0.3445 0.6388 0.061 Uiso 1 1 calc R . .
C6 C 0.777(3) 0.413(3) 0.429(3) 0.075(10) Uani 1 1 d U . .
H6 H 0.8118 0.4037 0.3752 0.075 Uiso 1 1 calc R . .
C7 C 0.663(2) 0.390(2) 0.4270(18) 0.046(7) Uani 1 1 d U . .
H7 H 0.6223 0.3680 0.3731 0.046 Uiso 1 1 calc R . .
C8 C 0.606(3) 0.398(2) 0.5038(18) 0.045(6) Uani 1 1 d U . .
C9 C 0.676(3) 0.429(2) 0.5811(19) 0.048(7) Uani 1 1 d U . .
H9 H 0.6446 0.4318 0.6361 0.048 Uiso 1 1 calc R . .
C10 C 0.791(3) 0.456(2) 0.575(2) 0.056(8) Uani 1 1 d U . .
H10 H 0.8351 0.4805 0.6275 0.056 Uiso 1 1 calc R . .
C11 C -0.494(3) -0.116(2) 0.757(2) 0.054(7) Uani 1 1 d U . .
H11 H -0.4877 -0.1728 0.7839 0.054 Uiso 1 1 calc R . .
C12 C -0.432(3) -0.097(2) 0.6844(19) 0.048(7) Uani 1 1 d U . .
H12 H -0.3963 -0.1470 0.6585 0.048 Uiso 1 1 calc R . .
C13 C -0.423(2) -0.0080(19) 0.6494(16) 0.036(6) Uani 1 1 d U . .
C14 C -0.491(2) 0.0554(18) 0.6861(16) 0.033(5) Uani 1 1 d U . .
H14 H -0.4931 0.1153 0.6626 0.033 Uiso 1 1 calc R . .
C15 C -0.552(2) 0.031(2) 0.7548(17) 0.040(6) Uani 1 1 d U . .
H15 H -0.5912 0.0791 0.7792 0.040 Uiso 1 1 calc R . .
C16 C -0.268(2) -0.033(2) 0.4447(18) 0.044(6) Uani 1 1 d U . .
H16 H -0.2546 -0.0886 0.4051 0.044 Uiso 1 1 calc R . .
C17 C -0.332(3) -0.055(3) 0.512(2) 0.066(9) Uani 1 1 d U . .
H17 H -0.3601 -0.1262 0.5180 0.066 Uiso 1 1 calc R . .
C18 C -0.358(2) 0.017(2) 0.5712(17) 0.037(6) Uani 1 1 d U . .
C19 C -0.314(2) 0.123(2) 0.5627(18) 0.045(6) Uani 1 1 d U . .
H19 H -0.3308 0.1783 0.6005 0.045 Uiso 1 1 calc R . .
C20 C -0.240(2) 0.141(2) 0.4920(18) 0.044(6) Uani 1 1 d U . .
H20 H -0.2024 0.2113 0.4890 0.044 Uiso 1 1 calc R . .
C21 C -0.273(3) 0.041(2) 0.9357(19) 0.050(7) Uani 1 1 d U . .
H21 H -0.3167 -0.0275 0.9350 0.050 Uiso 1 1 calc R . .
C22 C -0.219(3) 0.067(3) 0.860(2) 0.062(8) Uani 1 1 d U . .
H22 H -0.2293 0.0162 0.8095 0.062 Uiso 1 1 calc R . .
C23 C -0.1511(19) 0.1643(19) 0.8602(15) 0.031(5) Uani 1 1 d U . .
C24 C -0.141(2) 0.238(2) 0.9392(18) 0.046(7) Uani 1 1 d U . .
H24 H -0.0975 0.3077 0.9420 0.046 Uiso 1 1 calc R . .
C25 C -0.196(2) 0.207(2) 1.0114(17) 0.040(6) Uani 1 1 d U . .
H25 H -0.1840 0.2544 1.0641 0.040 Uiso 1 1 calc R . .
C26 C -0.016(3) 0.151(3) 0.643(3) 0.076(10) Uani 1 1 d U . .
H26 H -0.0008 0.0992 0.5997 0.076 Uiso 1 1 calc R . .
C27 C -0.069(3) 0.117(3) 0.716(3) 0.077(10) Uani 1 1 d U . .
H27 H -0.0880 0.0466 0.7239 0.077 Uiso 1 1 calc R . .
C28 C -0.091(2) 0.201(2) 0.7804(17) 0.043(6) Uani 1 1 d U . .
C29 C -0.053(3) 0.302(3) 0.767(2) 0.063(9) Uani 1 1 d U . .
H29 H -0.0607 0.3580 0.8093 0.063 Uiso 1 1 calc R . .
C30 C -0.001(3) 0.320(3) 0.688(3) 0.080(11) Uani 1 1 d U . .
H30 H 0.0252 0.3901 0.6801 0.080 Uiso 1 1 calc R . .
C31 C -0.128(2) -0.021(2) 0.1656(17) 0.046(7) Uani 1 1 d U . .
H31 H -0.1863 -0.0678 0.1885 0.046 Uiso 1 1 calc R . .
C32 C -0.099(2) -0.054(2) 0.0852(19) 0.049(7) Uani 1 1 d U . .
H32 H -0.1305 -0.1230 0.0563 0.049 Uiso 1 1 calc R . .
C33 C -0.019(2) 0.018(2) 0.0452(16) 0.038(6) Uani 1 1 d U . .
C34 C 0.034(3) 0.114(2) 0.094(2) 0.057(8) Uani 1 1 d U . .
H34 H 0.0905 0.1624 0.0716 0.057 Uiso 1 1 calc R . .
C35 C -0.003(2) 0.135(2) 0.1808(17) 0.070(9) Uani 1 1 d U . .
H35 H 0.0336 0.2003 0.2147 0.070 Uiso 1 1 calc R . .
OW1 O -0.078(2) -0.079(2) 0.5755(17) 0.067(12) Uani 0.50 1 d PRU . .
OW2 O 0.014(2) 0.587(2) 0.7948(17) 0.047(18) Uani 0.25 1 d PRU . .
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'
Cl Cl 0.1484 0.1585 '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
O1 W1 O3 110.7(13) . .
O1 W1 O5 112.7(11) . 2_665
O3 W1 O5 136.7(15) . 2_665
O1 W1 O2 110.0(11) . .
O3 W1 O2 97.5(14) . .
O5 W1 O2 67.5(14) 2_665 .
O1 W1 O4 111.1(12) . 2_665
O3 W1 O4 67.9(15) . 2_665
O5 W1 O4 96.3(14) 2_665 2_665
O2 W1 O4 138.9(14) . 2_665
O1 W1 O4A 88.4(9) . 2_665
O3 W1 O4A 88.9(12) . 2_665
O5 W1 O4A 92.4(12) 2_665 2_665
O2 W1 O4A 156.5(12) . 2_665
O4 W1 O4A 26.9(11) 2_665 2_665
O1 W1 O2A 92.3(11) . .
O3 W1 O2A 90.0(13) . .
O5 W1 O2A 88.1(13) 2_665 .
O2 W1 O2A 23.5(11) . .
O4 W1 O2A 152.0(13) 2_665 .
O4A W1 O2A 178.9(11) 2_665 .
O1 W1 O3A 92.9(10) . .
O3 W1 O3A 21.3(12) . .
O5 W1 O3A 151.7(12) 2_665 .
O2 W1 O3A 93.3(12) . .
O4 W1 O3A 84.7(13) 2_665 .
O4A W1 O3A 100.4(10) 2_665 .
O2A W1 O3A 78.7(11) . .
O1 W1 O5A 88.1(10) . 2_665
O3 W1 O5A 157.5(13) . 2_665
O5 W1 O5A 27.7(11) 2_665 2_665
O2 W1 O5A 87.1(12) . 2_665
O4 W1 O5A 94.3(12) 2_665 2_665
O4A W1 O5A 78.9(10) 2_665 2_665
O2A W1 O5A 102.0(11) . 2_665
O3A W1 O5A 178.8(11) . 2_665
O1 W1 O22 153.4(9) . 2_665
O3 W1 O22 87.1(13) . 2_665
O5 W1 O22 52.8(12) 2_665 2_665
O2 W1 O22 85.9(12) . 2_665
O4 W1 O22 56.2(13) 2_665 2_665
O4A W1 O22 71.8(10) 2_665 2_665
O2A W1 O22 107.8(11) . 2_665
O3A W1 O22 107.7(11) . 2_665
O5A W1 O22 71.2(10) 2_665 2_665
O1 W1 O21 155.3(9) . .
O3 W1 O21 57.0(13) . .
O5 W1 O21 82.5(12) 2_665 .
O2 W1 O21 56.2(11) . .
O4 W1 O21 85.2(12) 2_665 .
O4A W1 O21 111.1(9) 2_665 .
O2A W1 O21 68.0(11) . .
O3A W1 O21 69.4(10) . .
O5A W1 O21 109.8(10) 2_665 .
O22 W1 O21 51.3(9) 2_665 .
O6 W2 O14A 108.2(12) . 2_665
O6 W2 O18A 110.3(11) . .
O14A W2 O18A 141.5(14) 2_665 .
O6 W2 O10 100.6(10) . .
O14A W2 O10 91.7(12) 2_665 .
O18A W2 O10 80.6(13) . .
O6 W2 O4 110.4(12) . .
O14A W2 O4 70.8(14) 2_665 .
O18A W2 O4 96.3(13) . .
O10 W2 O4 147.8(12) . .
O6 W2 O4A 86.3(10) . .
O14A W2 O4A 91.4(13) 2_665 .
O18A W2 O4A 91.8(13) . .
O10 W2 O4A 171.1(11) . .
O4 W2 O4A 28.0(11) . .
O6 W2 O14 92.5(11) . 2_665
O14A W2 O14 17.3(12) 2_665 2_665
O18A W2 O14 155.8(13) . 2_665
O10 W2 O14 87.5(11) . 2_665
O4 W2 O14 82.6(13) . 2_665
O4A W2 O14 97.8(11) . 2_665
O6 W2 O18 88.2(10) . .
O14A W2 O18 161.7(14) 2_665 .
O18A W2 O18 23.8(11) . .
O10 W2 O18 93.2(11) . .
O4 W2 O18 96.4(12) . .
O4A W2 O18 81.4(11) . .
O14 W2 O18 178.9(12) 2_665 .
O6 W2 O22 154.5(10) . .
O14A W2 O22 89.0(13) 2_665 .
O18A W2 O22 55.3(8) . .
O10 W2 O22 97.5(11) . .
O4 W2 O22 56.8(13) . .
O4A W2 O22 74.2(11) . .
O14 W2 O22 106.2(11) 2_665 .
O18 W2 O22 72.9(11) . .
O6 W2 O11 154.0(8) . 2_665
O14A W2 O11 55.1(12) 2_665 2_665
O18A W2 O11 88.4(11) . 2_665
O10 W2 O11 63.7(9) . 2_665
O4 W2 O11 84.2(11) . 2_665
O4A W2 O11 111.8(9) . 2_665
O14 W2 O11 67.4(10) 2_665 2_665
O18 W2 O11 112.1(10) . 2_665
O22 W2 O11 51.5(10) . 2_665
O12 W3 O20 98.6(11) . .
O12 W3 O14 88.3(14) . .
O20 W3 O14 90.4(11) . .
O12 W3 O9A 111.6(13) . 2_665
O20 W3 O9A 149.9(13) . 2_665
O14 W3 O9A 89.8(14) . 2_665
O12 W3 O13 103.3(11) . .
O20 W3 O13 90.6(8) . .
O14 W3 O13 168.1(13) . .
O9A W3 O13 83.4(12) 2_665 .
O12 W3 O14A 109.3(12) . .
O20 W3 O14A 82.6(11) . .
O14 W3 O14A 21.6(10) . .
O9A W3 O14A 86.7(13) 2_665 .
O13 W3 O14A 147.4(12) . .
O12 W3 O9 89.5(13) . 2_665
O20 W3 O9 171.7(12) . 2_665
O14 W3 O9 88.0(14) . 2_665
O9A W3 O9 22.1(10) 2_665 2_665
O13 W3 O9 89.2(11) . 2_665
O14A W3 O9 93.2(13) . 2_665
O12 W3 O11 156.9(11) . .
O20 W3 O11 97.3(9) . .
O14 W3 O11 74.9(13) . .
O9A W3 O11 53.8(12) 2_665 .
O13 W3 O11 93.2(9) . .
O14A W3 O11 56.4(11) . .
O9 W3 O11 74.4(12) 2_665 .
O12 W3 O15 158.3(11) . 2_665
O20 W3 O15 65.1(10) . 2_665
O14 W3 O15 105.3(13) . 2_665
O9A W3 O15 85.8(12) 2_665 2_665
O13 W3 O15 64.6(9) . 2_665
O14A W3 O15 83.8(12) . 2_665
O9 W3 O15 107.5(12) 2_665 2_665
O11 W3 O15 44.8(9) . 2_665
O7 W4 O9A 109.4(13) . .
O7 W4 O8A 109.5(12) . .
O9A W4 O8A 140.9(14) . .
O7 W4 O10 98.6(11) . .
O9A W4 O10 89.0(13) . .
O8A W4 O10 81.5(13) . .
O7 W4 O2A 91.0(13) . .
O9A W4 O2A 94.4(14) . .
O8A W4 O2A 88.8(14) . .
O10 W4 O2A 168.1(12) . .
O7 W4 O2 113.4(12) . .
O9A W4 O2 74.6(14) . .
O8A W4 O2 93.6(13) . .
O10 W4 O2 147.3(12) . .
O2A W4 O2 26.2(11) . .
O7 W4 O8 89.8(14) . .
O9A W4 O8 160.6(16) . .
O8A W4 O8 20.9(13) . .
O10 W4 O8 91.2(13) . .
O2A W4 O8 81.8(14) . .
O2 W4 O8 95.4(14) . .
O7 W4 O9 90.4(12) . .
O9A W4 O9 19.1(12) . .
O8A W4 O9 159.1(14) . .
O10 W4 O9 89.5(11) . .
O2A W4 O9 97.4(13) . .
O2 W4 O9 83.8(13) . .
O8 W4 O9 179.2(14) . .
O7 W4 O21 157.3(10) . .
O9A W4 O21 88.3(13) . .
O8A W4 O21 55.4(8) . .
O10 W4 O21 95.6(10) . .
O2A W4 O21 73.1(12) . .
O2 W4 O21 56.6(11) . .
O8 W4 O21 72.3(13) . .
O9 W4 O21 107.3(12) . .
O7 W4 O11 154.1(10) . 2_665
O9A W4 O11 53.2(12) . 2_665
O8A W4 O11 88.8(12) . 2_665
O10 W4 O11 65.2(9) . 2_665
O2A W4 O11 108.0(12) . 2_665
O2 W4 O11 82.4(11) . 2_665
O8 W4 O11 109.7(13) . 2_665
O9 W4 O11 70.3(11) . 2_665
O21 W4 O11 48.5(9) . 2_665
O16 W5 O17 101.7(9) . .
O16 W5 O18A 111.6(11) . .
O17 W5 O18A 80.0(12) . .
O16 W5 O13 100.4(9) . .
O17 W5 O13 90.5(8) . .
O18A W5 O13 147.8(11) . .
O16 W5 O5 114.0(11) . .
O17 W5 O5 144.0(10) . .
O18A W5 O5 91.0(12) . .
O13 W5 O5 78.8(11) . .
O16 W5 O5A 84.4(11) . .
O17 W5 O5A 171.5(10) . .
O18A W5 O5A 92.3(13) . .
O13 W5 O5A 94.2(10) . .
O5 W5 O5A 31.4(11) . .
O16 W5 O18 86.3(11) . .
O17 W5 O18 92.3(10) . .
O18A W5 O18 26.5(11) . .
O13 W5 O18 172.0(12) . .
O5 W5 O18 94.6(12) . .
O5A W5 O18 82.1(12) . .
O16 W5 O22 154.9(11) . .
O17 W5 O22 96.2(10) . .
O18A W5 O22 54.4(8) . .
O13 W5 O22 96.8(9) . .
O5 W5 O22 52.1(11) . .
O5A W5 O22 76.2(11) . .
O18 W5 O22 75.5(11) . .
O16 W5 O15 155.3(9) . 2_665
O17 W5 O15 64.4(8) . 2_665
O18A W5 O15 86.9(11) . 2_665
O13 W5 O15 61.4(9) . 2_665
O5 W5 O15 80.5(11) . 2_665
O5A W5 O15 111.9(10) . 2_665
O18 W5 O15 113.4(11) . 2_665
O22 W5 O15 49.6(10) . 2_665
O19A W6 O19 19.5(19) . .
O19A W6 O8A 108(2) . .
O19 W6 O8A 114.0(16) . .
O19A W6 O3A 79(2) . .
O19 W6 O3A 97.2(17) . .
O8A W6 O3A 91.5(13) . .
O19A W6 O17 109.4(18) . .
O19 W6 O17 91.4(15) . .
O8A W6 O17 81.4(12) . .
O3A W6 O17 170.6(12) . .
O19A W6 O20 102.0(18) . .
O19 W6 O20 95.3(15) . .
O8A W6 O20 149.6(11) . .
O3A W6 O20 92.8(11) . .
O17 W6 O20 90.3(8) . .
O19A W6 O3 104.1(19) . .
O19 W6 O3 121.5(17) . .
O8A W6 O3 90.3(12) . .
O3A W6 O3 26.5(11) . .
O17 W6 O3 146.4(11) . .
O20 W6 O3 80.5(10) . .
O19A W6 O8 86(2) . .
O19 W6 O8 93.2(18) . .
O8A W6 O8 22.8(12) . .
O3A W6 O8 84.7(14) . .
O17 W6 O8 90.9(12) . .
O20 W6 O8 171.3(14) . .
O3 W6 O8 93.8(14) . .
O19A W6 O21 148.2(19) . .
O19 W6 O21 165.4(15) . .
O8A W6 O21 54.2(8) . .
O3A W6 O21 75.9(12) . .
O17 W6 O21 94.9(9) . .
O20 W6 O21 97.9(9) . .
O3 W6 O21 55.2(12) . .
O8 W6 O21 73.5(13) . .
O19A W6 O15 162.2(19) . 2_665
O19 W6 O15 145.6(16) . 2_665
O8A W6 O15 88.0(12) . 2_665
O3A W6 O15 108.8(12) . 2_665
O17 W6 O15 65.0(8) . 2_665
O20 W6 O15 62.2(9) . 2_665
O3 W6 O15 82.3(12) . 2_665
O8 W6 O15 110.8(14) . 2_665
O21 W6 O15 48.3(9) . 2_665
O15 P1 O15 180.000(3) . 2_665
O15 P1 O11 63.2(12) . 2_665
O15 P1 O11 116.8(12) 2_665 2_665
O15 P1 O11 116.8(12) . .
O15 P1 O11 63.2(12) 2_665 .
O11 P1 O11 180.0(14) 2_665 .
O15 P1 O21 71.6(13) . 2_665
O15 P1 O21 108.4(13) 2_665 2_665
O11 P1 O21 110.9(13) 2_665 2_665
O11 P1 O21 69.1(13) . 2_665
O15 P1 O21 108.4(13) . .
O15 P1 O21 71.6(13) 2_665 .
O11 P1 O21 69.1(13) 2_665 .
O11 P1 O21 110.9(13) . .
O21 P1 O21 180.000(3) 2_665 .
O15 P1 O22 107.2(14) . .
O15 P1 O22 72.8(14) 2_665 .
O11 P1 O22 73.9(13) 2_665 .
O11 P1 O22 106.1(13) . .
O21 P1 O22 73.1(13) 2_665 .
O21 P1 O22 106.9(13) . .
O15 P1 O22 72.8(14) . 2_665
O15 P1 O22 107.2(14) 2_665 2_665
O11 P1 O22 106.1(13) 2_665 2_665
O11 P1 O22 73.9(13) . 2_665
O21 P1 O22 106.9(13) 2_665 2_665
O21 P1 O22 73.1(13) . 2_665
O22 P1 O22 180(2) . 2_665
W1 O2 W4 142.7(17) . .
W4 O2A W1 120.7(17) . .
W1 O3 W6 146.0(18) . .
W6 O3A W1 117.8(16) . .
W1 O4 W2 140.9(19) 2_665 .
W2 O4A W1 114.5(12) . 2_665
W1 O5 W5 148.3(18) 2_665 .
W5 O5A W1 113.0(13) . 2_665
W6 O8 W4 116(2) . .
W4 O8A W6 147.7(16) . .
W3 O9 W4 116.2(16) 2_665 .
W4 O9A W3 151(2) . 2_665
W2 O10 W4 136.7(13) . .
P1 O11 O15 56.9(11) . 2_665
P1 O11 W3 125.1(13) . .
O15 O11 W3 68.2(12) 2_665 .
P1 O11 W4 120.2(13) . 2_665
O15 O11 W4 136.1(16) 2_665 2_665
W3 O11 W4 99.1(9) . 2_665
P1 O11 W2 115.2(12) . 2_665
O15 O11 W2 128.0(16) 2_665 2_665
W3 O11 W2 96.5(9) . 2_665
W4 O11 W2 94.3(8) 2_665 2_665
W5 O13 W3 137.5(12) . .
W3 O14 W2 121.0(17) . 2_665
W2 O14A W3 148.1(18) 2_665 .
P1 O15 O11 59.8(12) . 2_665
P1 O15 W3 126.9(14) . 2_665
O11 O15 W3 67.0(12) 2_665 2_665
P1 O15 W6 119.8(14) . 2_665
O11 O15 W6 135.8(16) 2_665 2_665
W3 O15 W6 96.9(10) 2_665 2_665
P1 O15 W5 117.5(13) . 2_665
O11 O15 W5 128.6(16) 2_665 2_665
W3 O15 W5 95.8(10) 2_665 2_665
W6 O15 W5 92.5(9) 2_665 2_665
W5 O17 W6 137.9(10) . .
W5 O18 W2 112.0(15) . .
W2 O18A W5 146.2(15) . .
W3 O20 W6 135.0(12) . .
P1 O21 W4 122.0(14) . .
P1 O21 W6 120.2(14) . .
W4 O21 W6 98.2(9) . .
P1 O21 W1 118.0(12) . .
W4 O21 W1 96.9(10) . .
W6 O21 W1 96.1(10) . .
P1 O22 W2 119.4(15) . .
P1 O22 W5 120.0(16) . .
W2 O22 W5 99.0(9) . .
P1 O22 W1 117.7(12) . 2_665
W2 O22 W1 98.1(12) . 2_665
W5 O22 W1 98.3(12) . 2_665
N6 Cu1 N1 121.2(13) . .
N6 Cu1 Cl1 127.9(11) . .
N1 Cu1 Cl1 110.7(7) . .
N2 Cu2 N2 180.000(2) 2_766 .
N3 Cu3 N5 170.1(10) . 2_457
N4 Cu4 N7 149.2(9) . .
N4 Cu4 Cl1 107.1(7) . .
N7 Cu4 Cl1 103.2(7) . .
Cu1 Cl1 Cu4 106.4(5) . .
C1 N1 C5 112(3) . .
C1 N1 Cu1 123(2) . .
C5 N1 Cu1 122(2) . .
C10 N2 C6 116(3) . .
C10 N2 Cu2 121(2) . .
C6 N2 Cu2 122(2) . .
C15 N3 C11 111(2) . .
C15 N3 Cu3 124.7(18) . .
C11 N3 Cu3 123(2) . .
C20 N4 C16 114(2) . .
C20 N4 Cu4 120.5(18) . .
C16 N4 Cu4 125.2(18) . .
C25 N5 C21 118(2) . .
C25 N5 Cu3 122.0(18) . 2_457
C21 N5 Cu3 119.3(19) . 2_457
C30 N6 C26 116(4) . .
C30 N6 Cu1 124(3) . .
C26 N6 Cu1 121(3) . .
C35 N7 C31 114(2) . .
C35 N7 Cu4 123.8(18) . .
C31 N7 Cu4 122.3(18) . .
C2 C1 N1 123(3) . .
C2 C1 H1 118.6 . .
N1 C1 H1 118.6 . .
C1 C2 C3 125(3) . .
C1 C2 H2 117.3 . .
C3 C2 H2 117.3 . .
C4 C3 C2 113(3) . .
C4 C3 C8 121(3) . .
C2 C3 C8 126(2) . .
C5 C4 C3 119(3) . .
C5 C4 H4 120.5 . .
C3 C4 H4 120.5 . .
C4 C5 N1 127(3) . .
C4 C5 H5 116.6 . .
N1 C5 H5 116.6 . .
N2 C6 C7 124(3) . .
N2 C6 H6 118.2 . .
C7 C6 H6 118.2 . .
C6 C7 C8 122(3) . .
C6 C7 H7 119.2 . .
C8 C7 H7 119.2 . .
C7 C8 C9 114(3) . .
C7 C8 C3 124(3) . .
C9 C8 C3 122(3) . .
C10 C9 C8 120(3) . .
C10 C9 H9 120.0 . .
C8 C9 H9 120.0 . .
N2 C10 C9 124(3) . .
N2 C10 H10 117.8 . .
C9 C10 H10 117.8 . .
N3 C11 C12 124(3) . .
N3 C11 H11 118.0 . .
C12 C11 H11 118.0 . .
C13 C12 C11 122(3) . .
C13 C12 H12 119.0 . .
C11 C12 H12 119.0 . .
C12 C13 C14 115(2) . .
C12 C13 C18 125(2) . .
C14 C13 C18 120(2) . .
C15 C14 C13 121(2) . .
C15 C14 H14 119.7 . .
C13 C14 H14 119.7 . .
C14 C15 N3 127(2) . .
C14 C15 H15 116.6 . .
N3 C15 H15 116.6 . .
C17 C16 N4 124(3) . .
C17 C16 H16 118.2 . .
N4 C16 H16 118.2 . .
C18 C17 C16 123(3) . .
C18 C17 H17 118.3 . .
C16 C17 H17 118.3 . .
C17 C18 C19 118(3) . .
C17 C18 C13 123(3) . .
C19 C18 C13 119(2) . .
C18 C19 C20 116(2) . .
C18 C19 H19 122.2 . .
C20 C19 H19 122.2 . .
N4 C20 C19 125(3) . .
N4 C20 H20 117.4 . .
C19 C20 H20 117.4 . .
N5 C21 C22 122(3) . .
N5 C21 H21 119.0 . .
C22 C21 H21 119.0 . .
C23 C22 C21 121(3) . .
C23 C22 H22 119.7 . .
C21 C22 H22 119.7 . .
C22 C23 C24 117(2) . .
C22 C23 C28 125(3) . .
C24 C23 C28 119(2) . .
C25 C24 C23 119(3) . .
C25 C24 H24 120.3 . .
C23 C24 H24 120.3 . .
N5 C25 C24 123(3) . .
N5 C25 H25 118.6 . .
C24 C25 H25 118.6 . .
N6 C26 C27 126(4) . .
N6 C26 H26 116.9 . .
C27 C26 H26 116.9 . .
C26 C27 C28 114(4) . .
C26 C27 H27 122.8 . .
C28 C27 H27 122.8 . .
C29 C28 C27 119(3) . .
C29 C28 C23 127(3) . .
C27 C28 C23 114(3) . .
C28 C29 C30 118(3) . .
C28 C29 H29 120.9 . .
C30 C29 H29 120.9 . .
N6 C30 C29 127(4) . .
N6 C30 H30 116.7 . .
C29 C30 H30 116.7 . .
C32 C31 N7 127(3) . .
C32 C31 H31 116.5 . .
N7 C31 H31 116.5 . .
C31 C32 C33 118(3) . .
C31 C32 H32 120.9 . .
C33 C32 H32 120.9 . .
C34 C33 C32 118(2) . .
C34 C33 C33 121(3) . 2
C32 C33 C33 120(3) . 2
C33 C34 C35 117(3) . .
C33 C34 H34 121.7 . .
C35 C34 H34 121.7 . .
N7 C35 C34 126(3) . .
N7 C35 H35 117.0 . .
C34 C35 H35 117.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 O1 1.673(15) .
W1 O3 1.67(3) .
W1 O5 1.72(3) 2_665
W1 O2 1.78(3) .
W1 O4 1.83(3) 2_665
W1 O4A 2.13(3) 2_665
W1 O2A 2.13(3) .
W1 O3A 2.22(3) .
W1 O5A 2.23(3) 2_665
W1 O22 2.35(3) 2_665
W1 O21 2.38(3) .
W2 O6 1.669(17) .
W2 O14A 1.70(3) 2_665
W2 O18A 1.79(3) .
W2 O10 1.88(2) .
W2 O4 1.89(3) .
W2 O4A 2.05(3) .
W2 O14 2.14(4) 2_665
W2 O18 2.19(3) .
W2 O22 2.30(3) .
W2 O11 2.43(2) 2_665
W3 O12 1.69(2) .
W3 O20 1.890(19) .
W3 O14 1.89(3) .
W3 O9A 1.89(3) 2_665
W3 O13 1.90(2) .
W3 O14A 1.95(3) .
W3 O9 2.01(4) 2_665
W3 O11 2.27(3) .
W3 O15 2.29(3) 2_665
W4 O7 1.67(2) .
W4 O9A 1.75(3) .
W4 O8A 1.80(3) .
W4 O10 1.90(2) .
W4 O2A 1.90(3) .
W4 O2 1.92(3) .
W4 O8 2.13(4) .
W4 O9 2.14(3) .
W4 O21 2.31(3) .
W4 O11 2.36(2) 2_665
W5 O16 1.667(19) .
W5 O17 1.867(18) .
W5 O18A 1.87(3) .
W5 O13 1.88(2) .
W5 O5 1.94(3) .
W5 O5A 1.99(3) .
W5 O18 2.04(3) .
W5 O22 2.31(3) .
W5 O15 2.45(3) 2_665
W6 O19A 1.55(5) .
W6 O19 1.84(4) .
W6 O8A 1.86(3) .
W6 O3A 1.88(3) .
W6 O17 1.898(18) .
W6 O20 1.92(2) .
W6 O3 2.00(3) .
W6 O8 2.02(4) .
W6 O21 2.34(3) .
W6 O15 2.41(3) 2_665
P1 O15 1.63(3) .
P1 O15 1.63(3) 2_665
P1 O11 1.68(2) 2_665
P1 O11 1.68(2) .
P1 O21 1.70(3) 2_665
P1 O21 1.70(3) .
P1 O22 1.74(3) .
P1 O22 1.74(3) 2_665
O4 W1 1.83(3) 2_665
O4A W1 2.13(3) 2_665
O5 W1 1.72(3) 2_665
O5A W1 2.23(3) 2_665
O9 W3 2.01(4) 2_665
O9A W3 1.89(3) 2_665
O11 O15 1.74(4) 2_665
O11 W4 2.36(2) 2_665
O11 W2 2.43(2) 2_665
O14 W2 2.14(4) 2_665
O14A W2 1.70(3) 2_665
O15 O11 1.74(4) 2_665
O15 W3 2.29(3) 2_665
O15 W6 2.41(3) 2_665
O15 W5 2.45(3) 2_665
O22 W1 2.35(3) 2_665
Cu1 N6 1.95(3) .
Cu1 N1 1.98(3) .
Cu1 Cl1 2.275(11) .
Cu2 N2 1.89(3) 2_766
Cu2 N2 1.89(3) .
Cu3 N3 1.87(2) .
Cu3 N5 1.93(2) 2_457
Cu4 N4 1.92(2) .
Cu4 N7 1.93(2) .
Cu4 Cl1 2.475(11) .
N1 C1 1.33(3) .
N1 C5 1.39(4) .
N2 C10 1.30(4) .
N2 C6 1.33(4) .
N3 C15 1.36(3) .
N3 C11 1.37(4) .
N4 C20 1.32(3) .
N4 C16 1.35(3) .
N5 C25 1.30(3) .
N5 C21 1.34(3) .
N5 Cu3 1.93(2) 2_457
N6 C30 1.24(5) .
N6 C26 1.34(5) .
N7 C35 1.31(3) .
N7 C31 1.34(3) .
C1 C2 1.30(3) .
C1 H1 0.9300 .
C2 C3 1.39(3) .
C2 H2 0.9300 .
C3 C4 1.39(4) .
C3 C8 1.44(4) .
C4 C5 1.33(5) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 C7 1.37(5) .
C6 H6 0.9300 .
C7 C8 1.38(4) .
C7 H7 0.9300 .
C8 C9 1.41(4) .
C9 C10 1.38(4) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 C12 1.37(4) .
C11 H11 0.9300 .
C12 C13 1.35(4) .
C12 H12 0.9300 .
C13 C14 1.39(3) .
C13 C18 1.49(3) .
C14 C15 1.33(3) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 C17 1.34(4) .
C16 H16 0.9300 .
C17 C18 1.31(4) .
C17 H17 0.9300 .
C18 C19 1.39(4) .
C19 C20 1.43(4) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 C22 1.38(4) .
C21 H21 0.9300 .
C22 C23 1.34(4) .
C22 H22 0.9300 .
C23 C24 1.42(4) .
C23 C28 1.52(3) .
C24 C25 1.37(4) .
C24 H24 0.9300 .
C25 H25 0.9300 .
C26 C27 1.39(5) .
C26 H26 0.9300 .
C27 C28 1.45(5) .
C27 H27 0.9300 .
C28 C29 1.34(4) .
C29 C30 1.41(5) .
C29 H29 0.9300 .
C30 H30 0.9300 .
C31 C32 1.33(4) .
C31 H31 0.9300 .
C32 C33 1.40(4) .
C32 H32 0.9300 .
C33 C34 1.36(4) .
C33 C33 1.51(5) 2
C34 C35 1.42(4) .
C34 H34 0.9300 .
C35 H35 0.9300 .
