#------------------------------------------------------------------------------
#$Date: 2016-03-05 10:27:21 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177699 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/86/7118666.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_7118666
loop_
_publ_author_name
'Zhang, Jinfang'
'Jia, Ding'
'Humphrey, Mark G.'
'Meng, Suci'
'Zaworotko, Michael J.'
'Cifuentes, Marie P.'
'Zhang, Chi'
_publ_section_title
;
 Ammonium-crown ether supramolecular cation-templated assembly of an
 unprecedented heterobicluster-metal coordination polymer with enhanced
 NLO properties.
;
_journal_issue                   19
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3797
_journal_page_last               3800
_journal_paper_doi               10.1039/c5cc10076c
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C111 H220 Cu18 N30 O42 S20 W5'
_chemical_formula_weight         5351.67
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2013-10-21 deposited with the CCDC.
2016-01-28 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 96.49(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.682(3)
_cell_length_b                   21.662(4)
_cell_length_c                   27.674(5)
_cell_measurement_reflns_used    30378
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4932
_cell_measurement_theta_min      2.6315
_cell_volume                     9936(3)
_computing_cell_refinement       'CrystalClear '
_computing_data_collection       'CrystalClear (Rigaku, 2007)'
_computing_data_reduction        'CrystalClear '
_computing_molecular_graphics    'SHELXTL '
_computing_publication_material  'SHELXTL '
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_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  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0609
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            38779
_diffrn_reflns_theta_full        24.60
_diffrn_reflns_theta_max         24.60
_diffrn_reflns_theta_min         3.06
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.037
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku, 2007)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.789
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5286
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.538
_refine_diff_density_min         -1.892
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     919
_refine_ls_number_reflns         16529
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0690
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0539P)²+178.7764P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1510
_refine_ls_wR_factor_ref         0.1586
_reflns_number_gt                14401
_reflns_number_total             16529
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc10076c2.cif
_cod_data_source_block           Z622-21
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7118666.cif.
;
_cod_original_sg_symbol_H-M      P21/m
_cod_database_code               7118666
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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
W1 W -0.23700(3) -0.09600(2) 0.135301(16) 0.03637(14) Uani 1 1 d .
W2 W 0.14338(3) 0.00219(2) 0.415596(15) 0.03141(12) Uani 1 1 d .
W3 W 0.09051(4) 0.2500 0.15521(2) 0.03523(17) Uani 1 2 d S
Cu1 Cu -0.11740(8) -0.01536(7) 0.17032(5) 0.0404(3) Uani 1 1 d .
Cu2 Cu -0.30754(8) -0.06814(7) 0.21319(5) 0.0395(3) Uani 1 1 d .
Cu3 Cu -0.15899(9) -0.11834(9) 0.05928(5) 0.0533(4) Uani 1 1 d .
Cu4 Cu 0.25249(8) 0.02045(7) 0.49208(5) 0.0376(3) Uani 1 1 d .
Cu5 Cu 0.04578(8) -0.01321(7) 0.33377(5) 0.0400(3) Uani 1 1 d .
Cu6 Cu 0.25973(8) 0.02594(7) 0.35512(5) 0.0370(3) Uani 1 1 d .
Cu7 Cu 0.13949(10) 0.16634(7) 0.22166(5) 0.0502(4) Uani 1 1 d .
Cu8 Cu 0.03685(9) 0.15274(7) 0.09400(5) 0.0433(4) Uani 1 1 d .
Cu9 Cu -0.44908(8) -0.02852(7) 0.35889(5) 0.0375(3) Uani 1 1 d .
S1 S -0.25592(18) -0.00096(15) 0.16363(11) 0.0423(7) Uani 1 1 d .
S2 S -0.2919(2) -0.16190(16) 0.18235(12) 0.0489(8) Uani 1 1 d .
S3 S -0.29166(19) -0.1033(2) 0.05891(11) 0.0598(10) Uani 1 1 d .
S4 S -0.10445(17) -0.11299(15) 0.13658(10) 0.0423(7) Uani 1 1 d .
S5 S 0.1576(2) -0.05312(15) 0.48295(11) 0.0474(8) Uani 1 1 d .
S6 S 0.23381(17) 0.07930(13) 0.42533(10) 0.0360(6) Uani 1 1 d .
S7 S 0.16854(17) -0.05595(13) 0.35210(10) 0.0380(6) Uani 1 1 d .
S8 S 0.02061(17) 0.03975(15) 0.39965(11) 0.0421(7) Uani 1 1 d .
S9 S 0.16175(19) 0.16560(15) 0.14354(11) 0.0443(7) Uani 1 1 d .
S10 S 0.0642(3) 0.2500 0.23338(15) 0.0498(11) Uani 1 2 d S
S11 S -0.0224(3) 0.2500 0.10544(15) 0.0396(9) Uani 1 2 d S
N1 N -0.0648(6) 0.0527(5) 0.1384(4) 0.051(3) Uani 1 1 d .
N2 N -0.3617(6) -0.0509(6) 0.2684(4) 0.060(3) Uani 1 1 d .
N3 N -0.0728(7) -0.1420(5) -0.0299(4) 0.055(3) Uani 1 1 d .
N4 N 0.3735(6) 0.0313(5) 0.5815(3) 0.043(2) Uani 1 1 d .
N5 N -0.0647(6) -0.0242(5) 0.2394(3) 0.045(2) Uani 1 1 d .
N6 N 0.3724(7) 0.0021(5) 0.3539(4) 0.049(3) Uani 1 1 d .
N7 N 0.2133(6) 0.0817(5) 0.3012(4) 0.044(2) Uani 1 1 d .
C1 C -0.0280(7) 0.0898(6) 0.1198(4) 0.041(3) Uani 1 1 d .
C2 C -0.3944(6) -0.0414(5) 0.3023(3) 0.030(2) Uani 1 1 d .
C3 C -0.1059(8) -0.1329(7) 0.0046(4) 0.053(3) Uani 1 1 d .
C4 C 0.3285(6) 0.0293(5) 0.5478(4) 0.034(2) Uani 1 1 d .
C5 C -0.0244(7) -0.0217(6) 0.2755(4) 0.042(3) Uani 1 1 d .
C6 C 0.4401(6) -0.0103(5) 0.3560(4) 0.030(2) Uani 1 1 d .
C7 C 0.1818(8) 0.1115(6) 0.2711(5) 0.048(3) Uani 1 1 d .
N8 N 0.2810(7) 0.6257(7) 0.1015(4) 0.072(4) Uani 1 1 d .
O1 O 0.1633(10) 0.5762(11) 0.0209(6) 0.154(7) Uani 1 1 d .
O2 O 0.1324(8) 0.5406(6) 0.1144(6) 0.106(4) Uani 1 1 d .
O3 O 0.2471(7) 0.5606(7) 0.1953(4) 0.096(4) Uani 1 1 d .
O4 O 0.4127(8) 0.5646(8) 0.1792(5) 0.122(5) Uani 1 1 d .
O5 O 0.4406(8) 0.5871(8) 0.0823(5) 0.111(5) Uani 1 1 d .
O6 O 0.3298(9) 0.5748(11) 0.0039(5) 0.159(8) Uani 1 1 d .
C8 C 0.0995(11) 0.5447(12) 0.0255(9) 0.121(9) Uani 1 1 d .
H8A H 0.1102 0.5011 0.0215 0.145 Uiso 1 1 calc R
H8B H 0.0565 0.5569 0.0008 0.145 Uiso 1 1 calc R
C9 C 0.0739(11) 0.5574(10) 0.0781(7) 0.095(6) Uani 1 1 d .
H9A H 0.0624 0.6010 0.0813 0.114 Uiso 1 1 calc R
H9B H 0.0249 0.5347 0.0819 0.114 Uiso 1 1 calc R
C10 C 0.1118(13) 0.5507(11) 0.1612(7) 0.102(7) Uani 1 1 d .
H10A H 0.0619 0.5294 0.1656 0.123 Uiso 1 1 calc R
H10B H 0.1044 0.5944 0.1666 0.123 Uiso 1 1 calc R
C11 C 0.1780(10) 0.5268(11) 0.1954(9) 0.107(7) Uani 1 1 d .
H11A H 0.1616 0.5270 0.2279 0.128 Uiso 1 1 calc R
H11B H 0.1888 0.4844 0.1870 0.128 Uiso 1 1 calc R
C12 C 0.3097(11) 0.5425(12) 0.2268(8) 0.117(8) Uani 1 1 d .
H12A H 0.3199 0.4990 0.2216 0.140 Uiso 1 1 calc R
H12B H 0.2955 0.5471 0.2596 0.140 Uiso 1 1 calc R
C13 C 0.3828(13) 0.5771(10) 0.2222(6) 0.106(7) Uani 1 1 d .
H13A H 0.3715 0.6209 0.2241 0.127 Uiso 1 1 calc R
H13B H 0.4231 0.5667 0.2490 0.127 Uiso 1 1 calc R
C14 C 0.4734(10) 0.5967(13) 0.1667(8) 0.129(10) Uani 1 1 d .
H14A H 0.5182 0.5921 0.1921 0.155 Uiso 1 1 calc R
H14B H 0.4580 0.6399 0.1659 0.155 Uiso 1 1 calc R
C15 C 0.5027(9) 0.5810(11) 0.1193(7) 0.101(7) Uani 1 1 d .
H15A H 0.5467 0.6082 0.1134 0.121 Uiso 1 1 calc R
H15B H 0.5226 0.5389 0.1202 0.121 Uiso 1 1 calc R
C16 C 0.4624(13) 0.5741(10) 0.0367(7) 0.100(7) Uani 1 1 d .
H16A H 0.4808 0.5316 0.0361 0.120 Uiso 1 1 calc R
H16B H 0.5071 0.6005 0.0305 0.120 Uiso 1 1 calc R
C17 C 0.3986(12) 0.5826(15) -0.0003(8) 0.141(11) Uani 1 1 d .
H17A H 0.4030 0.6249 -0.0113 0.170 Uiso 1 1 calc R
H17B H 0.4105 0.5565 -0.0271 0.170 Uiso 1 1 calc R
C18 C 0.2628(12) 0.5790(14) -0.0264(11) 0.172(14) Uani 1 1 d .
H18A H 0.2780 0.5642 -0.0572 0.206 Uiso 1 1 calc R
H18B H 0.2542 0.6231 -0.0306 0.206 Uiso 1 1 calc R
C19 C 0.1889(19) 0.5561(15) -0.0245(12) 0.163(11) Uiso 1 1 d .
H19A H 0.1899 0.5113 -0.0260 0.196 Uiso 1 1 calc R
H19B H 0.1521 0.5712 -0.0516 0.196 Uiso 1 1 calc R
N9 N 0.5197(8) 0.2500 0.5231(6) 0.046(4) Uani 1 2 d S
O7 O 0.4363(14) 0.2500 0.4166(11) 0.171(11) Uani 1 2 d S
O8 O 0.4728(9) 0.1381(7) 0.4651(7) 0.126(5) Uani 1 1 d .
O9 O 0.6193(9) 0.1349(8) 0.5317(5) 0.122(5) Uani 1 1 d .
O10 O 0.6790(15) 0.2500 0.5726(8) 0.189(16) Uani 1 2 d S
C20 C 0.3884(15) 0.1996(12) 0.4078(9) 0.119(8) Uiso 1 1 d .
C21 C 0.4485(16) 0.1432(13) 0.4186(11) 0.126(8) Uiso 1 1 d .
C22 C 0.5177(12) 0.0852(10) 0.4743(7) 0.096(6) Uiso 1 1 d .
C23 C 0.5614(12) 0.0877(10) 0.5274(7) 0.056(5) Uiso 0.70 1 d P
C23' C 0.551(3) 0.126(2) 0.5008(16) 0.047(10) Uiso 0.30 1 d P
C24 C 0.659(3) 0.149(3) 0.5805(19) 0.070(14) Uiso 0.40 1 d P
C24' C 0.667(2) 0.1269(19) 0.5720(16) 0.089(12) Uiso 0.60 1 d P
C25 C 0.7235(15) 0.1916(14) 0.5769(8) 0.139(10) Uani 1 1 d .
N10 N 0.8235(10) 0.2500 0.3367(5) 0.057(4) Uani 1 2 d S
O11 O 0.8331(15) 0.2500 0.2336(7) 0.121(8) Uani 1 2 d S
O12 O 0.8085(7) 0.1374(5) 0.2791(4) 0.077(3) Uani 1 1 d .
O13 O 0.7433(8) 0.1384(5) 0.3689(5) 0.097(4) Uani 1 1 d .
O14 O 0.7139(12) 0.2500 0.4133(6) 0.091(6) Uani 1 2 d S
C26 C 0.8536(14) 0.1963(8) 0.2157(9) 0.111(7) Uani 1 1 d .
H26A H 0.9109 0.1984 0.2127 0.133 Uiso 1 1 calc R
H26B H 0.8262 0.1935 0.1829 0.133 Uiso 1 1 calc R
C27 C 0.840(2) 0.1389(10) 0.2393(8) 0.161(13) Uani 1 1 d .
H27A H 0.8057 0.1140 0.2162 0.193 Uiso 1 1 calc R
H27B H 0.8913 0.1180 0.2449 0.193 Uiso 1 1 calc R
C28 C 0.7927(19) 0.0845(8) 0.3028(9) 0.145(12) Uani 1 1 d .
H28A H 0.8425 0.0610 0.3070 0.175 Uiso 1 1 calc R
H28B H 0.7547 0.0610 0.2809 0.175 Uiso 1 1 calc R
C29 C 0.7623(13) 0.0856(9) 0.3486(10) 0.115(8) Uani 1 1 d .
H29A H 0.7142 0.0601 0.3456 0.139 Uiso 1 1 calc R
H29B H 0.8018 0.0652 0.3715 0.139 Uiso 1 1 calc R
C30 C 0.7154(15) 0.1402(10) 0.4110(8) 0.112(8) Uani 1 1 d .
H30A H 0.7551 0.1203 0.4342 0.134 Uiso 1 1 calc R
H30B H 0.6674 0.1146 0.4084 0.134 Uiso 1 1 calc R
C31 C 0.6953(17) 0.1967(9) 0.4315(9) 0.134(10) Uani 1 1 d .
H31A H 0.6373 0.1966 0.4320 0.161 Uiso 1 1 calc R
H31B H 0.7191 0.1963 0.4651 0.161 Uiso 1 1 calc R
N11 N 0.4767(19) 0.2500 0.1841(11) 0.144(11) Uiso 1 2 d S
O15 O 0.6087(14) 0.2500 0.1273(7) 0.123(7) Uani 1 2 d S
O16 O 0.5819(10) 0.1394(8) 0.1780(6) 0.133(6) Uani 1 1 d .
O17 O 0.4507(10) 0.1369(7) 0.2334(7) 0.137(6) Uani 1 1 d .
O18 O 0.4020(14) 0.2500 0.2722(10) 0.138(9) Uani 1 2 d S
C32 C 0.654(2) 0.1966(12) 0.1191(13) 0.200(17) Uani 1 1 d .
H32A H 0.7066 0.1986 0.1377 0.240 Uiso 1 1 calc R
H32B H 0.6609 0.1933 0.0849 0.240 Uiso 1 1 calc R
C33 C 0.6063(17) 0.1407(14) 0.1351(11) 0.146(10) Uiso 1 1 d .
H33A H 0.5590 0.1360 0.1116 0.175 Uiso 1 1 calc R
H33B H 0.6396 0.1045 0.1323 0.175 Uiso 1 1 calc R
C34 C 0.5402(16) 0.0823(14) 0.1911(10) 0.139(9) Uiso 1 1 d .
H34A H 0.4951 0.0733 0.1668 0.166 Uiso 1 1 calc R
H34B H 0.5771 0.0476 0.1928 0.166 Uiso 1 1 calc R
C35 C 0.5114(16) 0.0928(11) 0.2385(9) 0.136(10) Uani 1 1 d .
H35A H 0.4909 0.0546 0.2506 0.164 Uiso 1 1 calc R
H35B H 0.5556 0.1070 0.2617 0.164 Uiso 1 1 calc R
C36 C 0.4105(15) 0.1398(12) 0.2751(8) 0.121(8) Uani 1 1 d .
H36A H 0.4489 0.1443 0.3039 0.145 Uiso 1 1 calc R
H36B H 0.3793 0.1026 0.2783 0.145 Uiso 1 1 calc R
C37 C 0.3561(14) 0.1950(10) 0.2688(9) 0.119(8) Uani 1 1 d .
H37A H 0.3240 0.1931 0.2373 0.143 Uiso 1 1 calc R
H37B H 0.3196 0.1948 0.2937 0.143 Uiso 1 1 calc R
N12 N 0.0617(8) 0.2500 0.6045(5) 0.040(3) Uani 1 2 d S
O19 O 0.0081(9) 0.2256(7) 0.4973(6) 0.043(4) Uiso 0.50 1 d P
O20 O 0.0339(9) 0.1510(7) 0.5352(6) 0.040(4) Uiso 0.50 1 d P
O20' O 0.0651(10) 0.1264(8) 0.5621(6) 0.044(4) Uiso 0.50 1 d P
O21 O 0.1659(10) 0.1326(8) 0.6038(6) 0.047(4) Uiso 0.50 1 d P
O21' O 0.1862(11) 0.1505(9) 0.6370(7) 0.056(5) Uiso 0.50 1 d P
O22 O 0.2049(11) 0.2270(7) 0.6703(7) 0.057(5) Uiso 0.50 1 d P
C38 C -0.0481(16) 0.2733(11) 0.4839(9) 0.052(7) Uiso 0.50 1 d P
C38' C 0.206(2) 0.1639(15) 0.6838(12) 0.066(8) Uiso 0.50 1 d P
C39 C -0.0136(12) 0.1661(9) 0.4898(7) 0.090(5) Uiso 1 1 d .
C40 C 0.0320(16) 0.1181(13) 0.5104(10) 0.051(6) Uiso 0.50 1 d P
C40' C 0.0754(16) 0.0944(13) 0.5359(10) 0.052(7) Uiso 0.50 1 d P
C41 C 0.1177(9) 0.0830(7) 0.5817(6) 0.066(4) Uiso 1 1 d .
C42 C 0.201(2) 0.1177(17) 0.6532(13) 0.071(9) Uiso 0.50 1 d P
C42' C 0.1485(19) 0.0899(15) 0.6290(12) 0.070(8) Uiso 0.50 1 d P
C43 C 0.256(2) 0.2205(16) 0.6882(13) 0.079(10) Uiso 0.50 1 d P
C43' C 0.2548(19) 0.1738(15) 0.6703(11) 0.061(7) Uiso 0.50 1 d P
O23 O 0.4131(16) 0.7500 0.1079(10) 0.151(9) Uiso 1 2 d S
N13 N 0.5050(12) 0.7500 0.0495(7) 0.076(5) Uiso 1 2 d S
C44 C 0.428(2) 0.7500 0.0619(13) 0.118(11) Uiso 1 2 d S
C45 C 0.5102(19) 0.7500 -0.0024(12) 0.107(9) Uiso 1 2 d S
C46 C 0.5733(19) 0.7500 0.0857(11) 0.106(9) Uiso 1 2 d S
N14 N 0.2581(18) 0.2500 0.0342(11) 0.130(9) Uiso 1 2 d S
C47 C 0.308(2) 0.2500 0.0718(14) 0.114(10) Uiso 1 2 d S
C48 C 0.354(3) 0.2500 0.1103(16) 0.149(14) Uiso 1 2 d S
N15 N 0.4208(19) 0.4010(14) 0.0635(11) 0.192(11) Uiso 1 1 d .
C49 C 0.3604(17) 0.4161(13) 0.0783(10) 0.128(8) Uiso 1 1 d .
C50 C 0.2937(15) 0.4485(12) 0.0870(9) 0.123(8) Uiso 1 1 d .
N16 N 0.081(2) 0.7500 0.0306(12) 0.159(12) Uiso 1 2 d S
C51 C 0.173(3) 0.7500 0.0195(16) 0.153(15) Uiso 1 2 d S
C52 C 0.239(3) 0.7500 0.0046(19) 0.189(19) Uiso 1 2 d S
O24 O 0.081(3) 0.7500 0.1677(15) 0.242(17) Uiso 1 2 d S
N17 N -0.012(4) 0.7500 0.220(2) 0.25(2) Uiso 1 2 d S
C53 C -0.088(3) 0.7500 0.2297(15) 0.147(14) Uiso 1 2 d S
C54 C 0.018(3) 0.671(3) 0.243(2) 0.145(19) Uiso 0.50 1 d P
C55 C 0.017(3) 0.7500 0.1843(17) 0.136(13) Uiso 1 2 d S
O25 O 0.341(2) 0.7500 0.2251(12) 0.187(12) Uiso 1 2 d S
N18 N 0.479(5) 0.7500 0.260(3) 0.33(3) Uiso 1 2 d S
C56 C 0.419(3) 0.7500 0.214(2) 0.189(19) Uiso 1 2 d SD
C57 C 0.468(6) 0.7500 0.319(4) 0.38(5) Uiso 1 2 d S
C58 C 0.559(4) 0.7500 0.247(3) 0.29(4) Uiso 1 2 d SD
O26 O 0.1806(14) 0.2500 0.3624(9) 0.132(8) Uiso 1 2 d S
C59 C 0.0922(9) 0.2500 0.3642(6) 0.037(4) Uiso 1 2 d S
N19 N 0.0539(11) 0.3062(9) 0.3630(7) 0.041(5) Uiso 0.50 1 d P
C60 C -0.0224(14) 0.2996(11) 0.3707(8) 0.113(7) Uiso 1 1 d .
O27 O 0.789(2) 0.7500 0.4836(12) 0.193(12) Uiso 1 2 d S
C61 C 0.7067(10) 0.7500 0.4570(6) 0.041(4) Uiso 1 2 d S
N20 N 0.6730(15) 0.6917(12) 0.4470(9) 0.072(7) Uiso 0.50 1 d P
C62 C 0.5943(14) 0.7106(10) 0.4165(8) 0.118(7) Uiso 1 1 d .
N21 N 0.0669(10) 0.7500 0.3422(7) 0.066(5) Uiso 1 2 d S
C63 C 0.163(2) 0.7166(15) 0.2874(12) 0.079(9) Uiso 0.50 1 d P
C64 C 0.088(2) 0.7088(17) 0.3125(13) 0.086(10) Uiso 0.50 1 d P
O28 O 0.2350(13) 0.7500 0.1412(8) 0.123(7) Uiso 1 2 d S
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'
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'
S S 0.1246 0.1234 '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
S2 W1 S3 111.45(14) . .
S2 W1 S1 107.77(11) . .
S3 W1 S1 109.94(14) . .
S2 W1 S4 111.12(13) . .
S3 W1 S4 107.66(12) . .
S1 W1 S4 108.90(11) . .
S2 W1 Cu2 53.95(9) . .
S3 W1 Cu2 128.55(9) . .
S1 W1 Cu2 53.85(8) . .
S4 W1 Cu2 123.75(8) . .
S2 W1 Cu3 128.90(10) . .
S3 W1 Cu3 54.01(9) . .
S1 W1 Cu3 123.32(9) . .
S4 W1 Cu3 53.66(8) . .
Cu2 W1 Cu3 176.17(5) . .
S2 W1 Cu1 122.57(9) . .
S3 W1 Cu1 125.98(11) . .
S1 W1 Cu1 54.30(8) . .
S4 W1 Cu1 54.66(9) . .
Cu2 W1 Cu1 86.53(5) . .
Cu3 W1 Cu1 89.65(5) . .
S8 W2 S5 112.24(13) . .
S8 W2 S7 107.64(11) . .
S5 W2 S7 110.23(12) . .
S8 W2 S6 110.25(11) . .
S5 W2 S6 107.23(11) . .
S7 W2 S6 109.23(11) . .
S8 W2 Cu5 53.76(8) . .
S5 W2 Cu5 130.46(9) . .
S7 W2 Cu5 53.97(8) . .
S6 W2 Cu5 122.28(8) . .
S8 W2 Cu4 129.92(8) . .
S5 W2 Cu4 53.86(9) . .
S7 W2 Cu4 122.40(8) . .
S6 W2 Cu4 53.44(8) . .
Cu5 W2 Cu4 174.34(5) . .
S8 W2 Cu6 120.88(9) . .
S5 W2 Cu6 126.87(10) . .
S7 W2 Cu6 54.57(8) . .
S6 W2 Cu6 54.79(8) . .
Cu5 W2 Cu6 84.92(5) . .
Cu4 W2 Cu6 89.42(5) . .
S11 W3 S9 110.01(10) . .
S11 W3 S9 110.01(10) . 4_565
S9 W3 S9 110.59(17) . 4_565
S11 W3 S10 110.73(17) . .
S9 W3 S10 107.73(11) . .
S9 W3 S10 107.73(11) 4_565 .
S11 W3 Cu7 127.56(7) . .
S9 W3 Cu7 53.81(9) . .
S9 W3 Cu7 122.42(9) 4_565 .
S10 W3 Cu7 53.94(8) . .
S11 W3 Cu7 127.56(7) . 4_565
S9 W3 Cu7 122.42(9) . 4_565
S9 W3 Cu7 53.81(9) 4_565 4_565
S10 W3 Cu7 53.94(8) . 4_565
Cu7 W3 Cu7 86.51(7) . 4_565
S11 W3 Cu8 55.05(5) . .
S9 W3 Cu8 55.28(9) . .
S9 W3 Cu8 132.33(9) 4_565 .
S10 W3 Cu8 119.93(7) . .
Cu7 W3 Cu8 87.56(5) . .
Cu7 W3 Cu8 173.45(5) 4_565 .
S11 W3 Cu8 55.05(5) . 4_565
S9 W3 Cu8 132.33(9) . 4_565
S9 W3 Cu8 55.28(9) 4_565 4_565
S10 W3 Cu8 119.93(7) . 4_565
Cu7 W3 Cu8 173.45(5) . 4_565
Cu7 W3 Cu8 87.56(5) 4_565 4_565
Cu8 W3 Cu8 98.22(7) . 4_565
N1 Cu1 N5 109.1(4) . .
N1 Cu1 S1 110.7(3) . .
N5 Cu1 S1 114.3(3) . .
N1 Cu1 S4 115.6(3) . .
N5 Cu1 S4 104.0(3) . .
S1 Cu1 S4 103.10(12) . .
N1 Cu1 W1 131.2(3) . .
N5 Cu1 W1 119.6(3) . .
S1 Cu1 W1 51.63(9) . .
S4 Cu1 W1 51.53(8) . .
N2 Cu2 S2 125.0(4) . .
N2 Cu2 S1 128.1(4) . .
S2 Cu2 S1 106.73(12) . .
N2 Cu2 W1 177.4(4) . .
S2 Cu2 W1 52.90(8) . .
S1 Cu2 W1 53.86(8) . .
C3 Cu3 S4 127.4(4) . .
C3 Cu3 S3 125.6(4) . .
S4 Cu3 S3 107.04(12) . .
C3 Cu3 W1 178.5(5) . .
S4 Cu3 W1 53.91(8) . .
S3 Cu3 W1 53.14(9) . .
C4 Cu4 S6 129.3(4) . .
C4 Cu4 S5 124.3(4) . .
S6 Cu4 S5 106.35(12) . .
C4 Cu4 W2 176.9(4) . .
S6 Cu4 W2 53.76(8) . .
S5 Cu4 W2 52.65(8) . .
C5 Cu5 S8 126.2(4) . .
C5 Cu5 S7 127.7(4) . .
S8 Cu5 S7 106.10(12) . .
C5 Cu5 W2 178.4(4) . .
S8 Cu5 W2 52.66(8) . .
S7 Cu5 W2 53.53(8) . .
N6 Cu6 N7 116.0(4) . .
N6 Cu6 S7 115.0(3) . .
N7 Cu6 S7 103.6(3) . .
N6 Cu6 S6 114.4(3) . .
N7 Cu6 S6 103.2(3) . .
S7 Cu6 S6 102.95(11) . .
N6 Cu6 W2 135.0(3) . .
N7 Cu6 W2 109.0(3) . .
S7 Cu6 W2 51.48(7) . .
S6 Cu6 W2 51.58(7) . .
C7 Cu7 S9 127.4(4) . .
C7 Cu7 S10 124.9(4) . .
S9 Cu7 S10 107.56(14) . .
C7 Cu7 W3 174.9(4) . .
S9 Cu7 W3 53.43(9) . .
S10 Cu7 W3 54.16(11) . .
C1 Cu8 N3 119.8(5) . 3
C1 Cu8 S11 108.7(4) . .
N3 Cu8 S11 113.9(4) 3 .
C1 Cu8 S9 111.2(4) . .
N3 Cu8 S9 101.5(3) 3 .
S11 Cu8 S9 99.84(13) . .
C1 Cu8 W3 117.7(3) . .
N3 Cu8 W3 122.2(3) 3 .
S11 Cu8 W3 49.85(10) . .
S9 Cu8 W3 50.26(8) . .
C6 Cu9 C2 123.4(4) 1_455 .
C6 Cu9 N4 125.2(4) 1_455 3_556
C2 Cu9 N4 111.2(4) . 3_556
Cu2 S1 W1 72.28(10) . .
Cu2 S1 Cu1 108.22(14) . .
W1 S1 Cu1 74.07(10) . .
W1 S2 Cu2 73.15(11) . .
W1 S3 Cu3 72.85(11) . .
Cu3 S4 W1 72.44(10) . .
Cu3 S4 Cu1 112.64(15) . .
W1 S4 Cu1 73.80(10) . .
W2 S5 Cu4 73.50(10) . .
Cu4 S6 W2 72.80(10) . .
Cu4 S6 Cu6 112.47(13) . .
W2 S6 Cu6 73.63(9) . .
W2 S7 Cu5 72.51(10) . .
W2 S7 Cu6 73.95(9) . .
Cu5 S7 Cu6 105.56(13) . .
W2 S8 Cu5 73.58(10) . .
W3 S9 Cu7 72.76(10) . .
W3 S9 Cu8 74.47(10) . .
Cu7 S9 Cu8 109.15(14) . .
Cu7 S10 Cu7 107.4(2) . 4_565
Cu7 S10 W3 71.90(12) . .
Cu7 S10 W3 71.90(12) 4_565 .
W3 S11 Cu8 75.10(11) . .
W3 S11 Cu8 75.10(11) . 4_565
Cu8 S11 Cu8 126.08(19) . 4_565
C1 N1 Cu1 174.3(10) . .
C2 N2 Cu2 179.0(12) . .
C3 N3 Cu8 169.3(11) . 3
C4 N4 Cu9 175.6(11) . 3_556
C5 N5 Cu1 167.0(10) . .
C6 N6 Cu6 175.8(10) . .
C7 N7 Cu6 175.1(11) . .
N1 C1 Cu8 175.6(11) . .
N2 C2 Cu9 178.0(11) . .
N3 C3 Cu3 179.7(16) . .
N4 C4 Cu4 176.4(11) . .
N5 C5 Cu5 176.3(11) . .
N6 C6 Cu9 178.7(11) . 1_655
N7 C7 Cu7 173.9(12) . .
C8 O1 C19 105(2) . .
C9 O2 C10 114.1(17) . .
C12 O3 C11 115.8(17) . .
C14 O4 C13 119.6(19) . .
C15 O5 C16 113.9(16) . .
C17 O6 C18 134(2) . .
O1 C8 C9 108.0(17) . .
O1 C8 H8A 110.1 . .
C9 C8 H8A 110.1 . .
O1 C8 H8B 110.1 . .
C9 C8 H8B 110.1 . .
H8A C8 H8B 108.4 . .
O2 C9 C8 112.5(16) . .
O2 C9 H9A 109.1 . .
C8 C9 H9A 109.1 . .
O2 C9 H9B 109.1 . .
C8 C9 H9B 109.1 . .
H9A C9 H9B 107.8 . .
O2 C10 C11 107.3(17) . .
O2 C10 H10A 110.3 . .
C11 C10 H10A 110.3 . .
O2 C10 H10B 110.3 . .
C11 C10 H10B 110.3 . .
H10A C10 H10B 108.5 . .
O3 C11 C10 112.5(19) . .
O3 C11 H11A 109.1 . .
C10 C11 H11A 109.1 . .
O3 C11 H11B 109.1 . .
C10 C11 H11B 109.1 . .
H11A C11 H11B 107.8 . .
O3 C12 C13 113.1(19) . .
O3 C12 H12A 109.0 . .
C13 C12 H12A 109.0 . .
O3 C12 H12B 109.0 . .
C13 C12 H12B 109.0 . .
H12A C12 H12B 107.8 . .
O4 C13 C12 111.5(18) . .
O4 C13 H13A 109.3 . .
C12 C13 H13A 109.3 . .
O4 C13 H13B 109.3 . .
C12 C13 H13B 109.3 . .
H13A C13 H13B 108.0 . .
O4 C14 C15 117(2) . .
O4 C14 H14A 108.1 . .
C15 C14 H14A 108.1 . .
O4 C14 H14B 108.1 . .
C15 C14 H14B 108.1 . .
H14A C14 H14B 107.3 . .
O5 C15 C14 109.7(15) . .
O5 C15 H15A 109.7 . .
C14 C15 H15A 109.7 . .
O5 C15 H15B 109.7 . .
C14 C15 H15B 109.7 . .
H15A C15 H15B 108.2 . .
O5 C16 C17 112.5(18) . .
O5 C16 H16A 109.1 . .
C17 C16 H16A 109.1 . .
O5 C16 H16B 109.1 . .
C17 C16 H16B 109.1 . .
H16A C16 H16B 107.8 . .
O6 C17 C16 125(2) . .
O6 C17 H17A 106.0 . .
C16 C17 H17A 106.0 . .
O6 C17 H17B 106.0 . .
C16 C17 H17B 106.0 . .
H17A C17 H17B 106.3 . .
O6 C18 C19 132(3) . .
O6 C18 H18A 104.3 . .
C19 C18 H18A 104.3 . .
O6 C18 H18B 104.3 . .
C19 C18 H18B 104.3 . .
H18A C18 H18B 105.6 . .
C18 C19 O1 107(3) . .
C18 C19 H19A 110.4 . .
O1 C19 H19A 110.4 . .
C18 C19 H19B 110.4 . .
O1 C19 H19B 110.4 . .
H19A C19 H19B 108.6 . .
C20 O7 C20 107(3) . 4_565
C21 O8 C22 111(2) . .
C21 O8 C23' 141(2) . .
C22 O8 C23' 48.9(18) . .
C24' O9 C23' 155(3) . .
C24' O9 C23 109(2) . .
C23' O9 C23 47(2) . .
C24' O9 C24 22(3) . .
C23' O9 C24 150(3) . .
C23 O9 C24 118(3) . .
C25 O10 C25 119(3) . 4_565
O7 C20 C21 103.8(19) . .
O8 C21 C20 112(2) . .
C23' C22 O8 73(3) . .
C23' C22 C23 44(2) . .
O8 C22 C23 109.3(18) . .
C23' C23 O9 65(3) . .
C23' C23 C22 51(3) . .
O9 C23 C22 110.4(17) . .
C23 C23' C22 84(3) . .
C23 C23' O9 68(3) . .
C22 C23' O9 140(4) . .
C23 C23' O8 128(4) . .
C22 C23' O8 58(2) . .
O9 C23' O8 162(4) . .
C24' C24 C25 107(9) . .
C24' C24 O9 63(8) . .
C25 C24 O9 110(4) . .
C24 C24' O9 95(9) . .
C24 C24' C25 54(8) . .
O9 C24' C25 104(3) . .
C24 C25 O10 100(3) . .
C24 C25 C24' 19(3) . .
O10 C25 C24' 116(2) . .
C26 O11 C26 123(2) . 4_565
C27 O12 C28 124.0(15) . .
C30 O13 C29 122.1(16) . .
C31 O14 C31 124(2) . 4_565
O11 C26 C27 121.9(18) . .
O11 C26 H26A 106.9 . .
C27 C26 H26A 106.9 . .
O11 C26 H26B 106.9 . .
C27 C26 H26B 106.9 . .
H26A C26 H26B 106.7 . .
O12 C27 C26 121.3(18) . .
O12 C27 H27A 107.0 . .
C26 C27 H27A 107.0 . .
O12 C27 H27B 107.0 . .
C26 C27 H27B 107.0 . .
H27A C27 H27B 106.7 . .
O12 C28 C29 121.6(16) . .
O12 C28 H28A 106.9 . .
C29 C28 H28A 106.9 . .
O12 C28 H28B 106.9 . .
C29 C28 H28B 106.9 . .
H28A C28 H28B 106.7 . .
O13 C29 C28 121.3(16) . .
O13 C29 H29A 107.0 . .
C28 C29 H29A 107.0 . .
O13 C29 H29B 107.0 . .
C28 C29 H29B 107.0 . .
H29A C29 H29B 106.7 . .
O13 C30 C31 120.8(17) . .
O13 C30 H30A 107.1 . .
C31 C30 H30A 107.1 . .
O13 C30 H30B 107.1 . .
C31 C30 H30B 107.1 . .
H30A C30 H30B 106.8 . .
O14 C31 C30 122.3(18) . .
O14 C31 H31A 106.7 . .
C30 C31 H31A 106.7 . .
O14 C31 H31B 106.7 . .
C30 C31 H31B 106.7 . .
H31A C31 H31B 106.6 . .
C32 O15 C32 110(3) . 4_565
C33 O16 C34 116(2) . .
C35 O17 C36 111.1(19) . .
C37 O18 C37 115(3) . 4_565
O15 C32 C33 107(2) . .
O15 C32 H32A 110.3 . .
C33 C32 H32A 110.3 . .
O15 C32 H32B 110.3 . .
C33 C32 H32B 110.3 . .
H32A C32 H32B 108.5 . .
O16 C33 C32 120(3) . .
O16 C33 H33A 107.2 . .
C32 C33 H33A 107.2 . .
O16 C33 H33B 107.2 . .
C32 C33 H33B 107.2 . .
H33A C33 H33B 106.8 . .
C35 C34 O16 107(2) . .
C35 C34 H34A 110.2 . .
O16 C34 H34A 110.2 . .
C35 C34 H34B 110.2 . .
O16 C34 H34B 110.2 . .
H34A C34 H34B 108.5 . .
O17 C35 C34 109(2) . .
O17 C35 H35A 109.9 . .
C34 C35 H35A 109.9 . .
O17 C35 H35B 109.9 . .
C34 C35 H35B 109.9 . .
H35A C35 H35B 108.3 . .
O17 C36 C37 106(2) . .
O17 C36 H36A 110.5 . .
C37 C36 H36A 110.5 . .
O17 C36 H36B 110.5 . .
C37 C36 H36B 110.5 . .
H36A C36 H36B 108.7 . .
O18 C37 C36 110(2) . .
O18 C37 H37A 109.6 . .
C36 C37 H37A 109.6 . .
O18 C37 H37B 109.6 . .
C36 C37 H37B 109.6 . .
H37A C37 H37B 108.1 . .
C38 O19 O19 88.5(17) 4_565 4_565
C38 O19 C39 74.6(19) 4_565 .
O19 O19 C39 162.9(11) 4_565 .
C38 O19 C38 45(2) 4_565 .
O19 O19 C38 43.2(11) 4_565 .
C39 O19 C38 119.9(16) . .
C40 O20 O20' 96(2) . .
C40 O20 C40' 50(2) . .
O20' O20 C40' 47.1(15) . .
C40 O20 C39 66(2) . .
O20' O20 C39 161(2) . .
C40' O20 C39 115.4(18) . .
O20 O20' C40' 87(2) . .
O20 O20' C41 156(2) . .
C40' O20' C41 70(2) . .
O20 O20' C40 41.4(14) . .
C40' O20' C40 46.8(19) . .
C41 O20' C40 117.1(18) . .
O21' O21 C42' 81(2) . .
O21' O21 C41 141(2) . .
C42' O21 C41 61.1(18) . .
O21' O21 C42 35.2(17) . .
C42' O21 C42 52(2) . .
C41 O21 C42 112.2(19) . .
C42 O21' O21 102(3) . .
C42 O21' C38' 69(3) . .
O21 O21' C38' 169(3) . .
C42 O21' C42' 55(3) . .
O21 O21' C42' 55.2(18) . .
C38' O21' C42' 113(2) . .
C42 O21' C43' 79(3) . .
O21 O21' C43' 148(2) . .
C38' O21' C43' 39.5(16) . .
C42' O21' C43' 134(2) . .
C43 O22 O22 99(2) . 4_565
C43 O22 C38' 75(3) . .
O22 O22 C38' 164.8(15) 4_565 .
C43 O22 C43' 52(2) . .
O22 O22 C43' 144.2(15) 4_565 .
C38' O22 C43' 39.5(16) . .
C43 O22 C43 59(3) . 4_565
O22 O22 C43 39.4(14) 4_565 4_565
C38' O22 C43 132(2) . 4_565
C43' O22 C43 108(2) . 4_565
O19 C38 C38 91.5(17) 4_565 4_565
O19 C38 O19 48.3(17) 4_565 .
C38 C38 O19 43.2(11) 4_565 .
O19 C38 C39 64.8(18) 4_565 4_565
C38 C38 C39 156.1(13) 4_565 4_565
O19 C38 C39 113.1(19) . 4_565
C43' C38' C42 85(3) . .
C43' C38' O21' 78(3) . .
C42 C38' O21' 38.0(17) . .
C43' C38' O22 71(3) . .
C42 C38' O22 125(3) . .
O21' C38' O22 88(2) . .
C43' C38' C43 50(3) . .
C42 C38' C43 133(3) . .
O21' C38' C43 110(3) . .
O22 C38' C43 37.9(16) . .
O19 C39 C40 122.2(19) . .
O19 C39 C38 40.6(12) . 4_565
C40 C39 C38 159(2) . 4_565
O19 C39 O20 88.4(15) . .
C40 C39 O20 40.9(13) . .
C38 C39 O20 118.6(19) 4_565 .
O20 C40 C40' 86(3) . .
O20 C40 C39 73(2) . .
C40' C40 C39 158(3) . .
O20 C40 O20' 42.6(15) . .
C40' C40 O20' 44.0(18) . .
C39 C40 O20' 116(2) . .
O20' C40' C40 89(3) . .
O20' C40' C41 65.7(19) . .
C40 C40' C41 155(3) . .
O20' C40' O20 45.8(15) . .
C40 C40' O20 44.4(18) . .
C41 C40' O20 111(2) . .
O20' C41 C42' 117.8(19) . .
O20' C41 C40' 43.9(13) . .
C42' C41 C40' 162(2) . .
O20' C41 O21 87.6(13) . .
C42' C41 O21 51.3(16) . .
C40' C41 O21 117.0(17) . .
O21' C42 C42' 89(4) . .
O21' C42 C38' 73(3) . .
C42' C42 C38' 137(4) . .
O21' C42 O21 43(2) . .
C42' C42 O21 53(2) . .
C38' C42 O21 115(3) . .
O21' C42 C43' 68(3) . .
C42' C42 C43' 157(4) . .
C38' C42 C43' 37.9(18) . .
O21 C42 C43' 106(3) . .
C42 C42' O21 75(3) . .
C42 C42' C41 140(3) . .
O21 C42' C41 68(2) . .
C42 C42' O21' 36.1(19) . .
O21 C42' O21' 43.7(15) . .
C41 C42' O21' 111(3) . .
O22 C43 C43' 86(3) . .
O22 C43 C43 81(2) . 4_565
C43' C43 C43 154(2) . 4_565
O22 C43 O22 42(2) . 4_565
C43' C43 O22 125(3) . 4_565
C43 C43 O22 39.4(14) 4_565 4_565
O22 C43 C38' 67(3) . .
C43' C43 C38' 40(2) . .
C43 C43 C38' 146.1(19) 4_565 .
O22 C43 C38' 108(3) 4_565 .
C38' C43' C43 90(4) . .
C38' C43' O22 70(3) . .
C43 C43' O22 41(2) . .
C38' C43' O21' 62(3) . .
C43 C43' O21' 124(3) . .
O22 C43' O21' 82.3(19) . .
C38' C43' C42 57(3) . .
C43 C43' C42 145(4) . .
O22 C43' C42 108(2) . .
O21' C43' C42 32.9(14) . .
C44 N13 C46 121(2) . .
C44 N13 C45 114(2) . .
C46 N13 C45 124(2) . .
O23 C44 N13 122(3) . .
C48 C47 N14 176(4) . .
N15 C49 C50 163(3) . .
C52 C51 N16 171(5) . .
C55 N17 C53 132(6) . .
N17 C55 O24 143(6) . .
C58 N18 C56 109(6) . .
C58 N18 C57 118(8) . .
C56 N18 C57 133(7) . .
O25 C56 N18 112(5) . .
N19 C59 N19 125(2) 4_565 .
N19 C59 O26 117.5(10) 4_565 .
N19 C59 O26 117.5(10) . .
C60 N19 C59 110.8(18) . .
N20 C61 N20 129(2) . 4_575
N20 C61 O27 115.4(12) . .
N20 C61 O27 115.4(13) 4_575 .
C61 N20 C62 99.7(19) . .
N20 C62 C62 105.5(13) . 4_575
C64 N21 C64 88(4) . 4_575
C63 C63 C64 96.5(19) 4_575 .
N21 C64 C63 121(3) . .
N21 C64 C64 46.1(18) . 4_575
C63 C64 C64 83.5(19) . 4_575
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 S2 2.200(3) .
W1 S3 2.211(3) .
W1 S1 2.238(3) .
W1 S4 2.238(3) .
W1 Cu2 2.6397(15) .
W1 Cu3 2.6406(16) .
W1 Cu1 2.7449(16) .
W2 S8 2.202(3) .
W2 S5 2.206(3) .
W2 S7 2.240(3) .
W2 S6 2.246(3) .
W2 Cu5 2.6564(16) .
W2 Cu4 2.6605(16) .
W2 Cu6 2.7508(16) .
W3 S11 2.204(4) .
W3 S9 2.224(3) .
W3 S9 2.224(3) 4_565
W3 S10 2.255(4) .
W3 Cu7 2.6447(16) .
W3 Cu7 2.6447(16) 4_565
W3 Cu8 2.7868(16) .
W3 Cu8 2.7868(16) 4_565
Cu1 N1 1.976(12) .
Cu1 N5 2.021(10) .
Cu1 S1 2.318(3) .
Cu1 S4 2.332(3) .
Cu2 N2 1.898(13) .
Cu2 S2 2.230(4) .
Cu2 S1 2.238(3) .
Cu3 C3 1.864(12) .
Cu3 S4 2.231(3) .
Cu3 S3 2.236(4) .
Cu4 C4 1.892(12) .
Cu4 S6 2.237(3) .
Cu4 S5 2.241(4) .
Cu5 C5 1.891(12) .
Cu5 S8 2.234(3) .
Cu5 S7 2.252(3) .
Cu6 N6 1.954(11) .
Cu6 N7 2.006(10) .
Cu6 S7 2.332(3) .
Cu6 S6 2.343(3) .
Cu7 C7 1.888(13) .
Cu7 S9 2.235(3) .
Cu7 S10 2.249(3) .
Cu8 C1 1.927(12) .
Cu8 N3 1.950(11) 3
Cu8 S11 2.364(2) .
Cu8 S9 2.377(4) .
Cu9 C6 1.883(11) 1_455
Cu9 C2 1.921(9) .
Cu9 N4 1.962(10) 3_556
S10 Cu7 2.249(3) 4_565
S11 Cu8 2.364(2) 4_565
N1 C1 1.165(15) .
N2 C2 1.154(14) .
N3 C3 1.173(15) .
N3 Cu8 1.950(11) 3
N4 C4 1.130(13) .
N4 Cu9 1.962(10) 3_556
N5 C5 1.142(14) .
N6 C6 1.155(14) .
N7 C7 1.135(15) .
C6 Cu9 1.883(11) 1_655
O1 C8 1.28(3) .
O1 C19 1.44(3) .
O2 C9 1.368(19) .
O2 C10 1.40(2) .
O3 C12 1.34(2) .
O3 C11 1.366(19) .
O4 C14 1.31(2) .
O4 C13 1.37(2) .
O5 C15 1.377(19) .
O5 C16 1.382(19) .
O6 C17 1.18(2) .
O6 C18 1.32(2) .
C8 C9 1.59(3) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.46(3) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C13 1.45(3) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C15 1.49(3) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C17 1.40(3) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 C19 1.34(3) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
O7 C20 1.36(3) .
O7 C20 1.36(3) 4_565
O8 C21 1.31(3) .
O8 C22 1.38(2) .
O8 C23' 1.56(5) .
O9 C24' 1.31(4) .
O9 C23' 1.36(5) .
O9 C23 1.40(2) .
O9 C24 1.47(5) .
O10 C25 1.47(2) .
O10 C25 1.47(2) 4_565
C20 C21 1.59(3) .
C22 C23' 1.23(5) .
C22 C23 1.56(3) .
C23 C23' 1.10(5) .
C24 C24' 0.56(6) .
C24 C25 1.43(6) .
C24' C25 1.68(5) .
O11 C26 1.324(19) .
O11 C26 1.324(19) 4_565
O12 C27 1.27(2) .
O12 C28 1.36(2) .
O13 C30 1.302(19) .
O13 C29 1.33(2) .
O14 C31 1.31(2) .
O14 C31 1.31(2) 4_565
C26 C27 1.44(3) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 C29 1.42(3) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 C31 1.41(3) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
O15 C32 1.41(3) .
O15 C32 1.41(3) 4_565
O16 C33 1.30(3) .
O16 C34 1.48(3) .
O17 C35 1.39(2) .
O17 C36 1.40(2) .
O18 C37 1.41(2) .
O18 C37 1.41(2) 4_565
C32 C33 1.54(4) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 C35 1.47(3) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 C37 1.50(3) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
O19 C38 0.97(3) 4_565
O19 O19 1.06(3) 4_565
O19 C39 1.35(2) .
O19 C38 1.42(3) .
O20 C40 0.99(3) .
O20 O20' 1.011(19) .
O20 C40' 1.41(3) .
O20 C39 1.44(2) .
O20' C40' 1.03(3) .
O20' C41 1.36(2) .
O20' C40 1.48(3) .
O21 O21' 1.02(2) .
O21 C42' 1.21(3) .
O21 C41 1.44(2) .
O21 C42 1.46(4) .
O21' C42 0.86(3) .
O21' C38' 1.33(4) .
O21' C42' 1.46(4) .
O21' C43' 1.48(4) .
O22 C43 0.94(3) .
O22 O22 1.00(3) 4_565
O22 C38' 1.42(4) .
O22 C43' 1.42(3) .
O22 C43 1.47(3) 4_565
C38 O19 0.97(3) 4_565
C38 C38 1.01(5) 4_565
C38 C39 1.44(3) 4_565
C38' C43' 0.96(4) .
C38' C42 1.31(4) .
C38' C43 1.48(5) .
C39 C40 1.37(3) .
C39 C38 1.44(3) 4_565
C40 C40' 1.08(3) .
C40' C41 1.40(3) .
C41 C42' 1.36(3) .
C42 C42' 1.20(4) .
C42 C43' 1.55(5) .
C43 C43' 1.13(4) .
C43 C43 1.28(7) 4_565
C43 O22 1.47(3) 4_565
O23 C44 1.33(4) .
N13 C44 1.36(4) .
N13 C46 1.43(3) .
N13 C45 1.45(3) .
N14 C47 1.26(4) .
C47 C48 1.24(5) .
N15 C49 1.18(3) .
C49 C50 1.36(3) .
N16 C51 1.61(5) .
C51 C52 1.22(6) .
O24 C55 1.21(5) .
N17 C55 1.15(6) .
N17 C53 1.34(6) .
O25 C56 1.37(5) .
N18 C58 1.41(8) .
N18 C56 1.53(8) .
N18 C57 1.66(10) .
O26 C59 1.48(3) .
C59 N19 1.37(2) 4_565
C59 N19 1.37(2) .
N19 C60 1.32(3) .
O27 C61 1.48(3) .
C61 N20 1.40(3) .
C61 N20 1.40(3) 4_575
N20 C62 1.53(3) .
C62 C62 1.71(5) 4_575
N21 C64 1.29(4) .
N21 C64 1.29(4) 4_575
C63 C63 1.45(7) 4_575
C63 C64 1.51(5) .
C64 C64 1.78(7) 4_575
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
S2 W1 Cu1 N1 -173.8(4) . .
S3 W1 Cu1 N1 5.3(4) . .
S1 W1 Cu1 N1 -84.5(4) . .
S4 W1 Cu1 N1 92.1(4) . .
Cu2 W1 Cu1 N1 -131.4(4) . .
Cu3 W1 Cu1 N1 48.4(4) . .
S2 W1 Cu1 N5 9.6(4) . .
S3 W1 Cu1 N5 -171.3(4) . .
S1 W1 Cu1 N5 98.8(4) . .
S4 W1 Cu1 N5 -84.5(4) . .
Cu2 W1 Cu1 N5 52.0(3) . .
Cu3 W1 Cu1 N5 -128.3(3) . .
S2 W1 Cu1 S1 -89.25(15) . .
S3 W1 Cu1 S1 89.84(16) . .
S4 W1 Cu1 S1 176.68(14) . .
Cu2 W1 Cu1 S1 -46.84(10) . .
Cu3 W1 Cu1 S1 132.91(11) . .
S2 W1 Cu1 S4 94.08(15) . .
S3 W1 Cu1 S4 -86.83(16) . .
S1 W1 Cu1 S4 -176.68(14) . .
Cu2 W1 Cu1 S4 136.49(11) . .
Cu3 W1 Cu1 S4 -43.77(11) . .
S2 W1 Cu2 N2 -37(8) . .
S3 W1 Cu2 N2 53(8) . .
S1 W1 Cu2 N2 140(8) . .
S4 W1 Cu2 N2 -130(8) . .
Cu3 W1 Cu2 N2 -176(8) . .
Cu1 W1 Cu2 N2 -173(8) . .
S3 W1 Cu2 S2 89.90(19) . .
S1 W1 Cu2 S2 177.48(15) . .
S4 W1 Cu2 S2 -92.84(16) . .
Cu3 W1 Cu2 S2 -139.2(8) . .
Cu1 W1 Cu2 S2 -135.34(12) . .
S2 W1 Cu2 S1 -177.48(15) . .
S3 W1 Cu2 S1 -87.58(18) . .
S4 W1 Cu2 S1 89.68(15) . .
Cu3 W1 Cu2 S1 43.4(9) . .
Cu1 W1 Cu2 S1 47.19(10) . .
S2 W1 Cu3 C3 120(17) . .
S3 W1 Cu3 C3 30(17) . .
S1 W1 Cu3 C3 -62(17) . .
S4 W1 Cu3 C3 -152(17) . .
Cu2 W1 Cu3 C3 -103(17) . .
Cu1 W1 Cu3 C3 -107(17) . .
S2 W1 Cu3 S4 -88.91(16) . .
S3 W1 Cu3 S4 -178.60(19) . .
S1 W1 Cu3 S4 89.86(15) . .
Cu2 W1 Cu3 S4 48.3(9) . .
Cu1 W1 Cu3 S4 44.47(12) . .
S2 W1 Cu3 S3 89.69(19) . .
S1 W1 Cu3 S3 -91.54(18) . .
S4 W1 Cu3 S3 178.60(19) . .
Cu2 W1 Cu3 S3 -133.1(8) . .
Cu1 W1 Cu3 S3 -136.93(15) . .
S8 W2 Cu4 C4 101(6) . .
S5 W2 Cu4 C4 11(6) . .
S7 W2 Cu4 C4 -81(6) . .
S6 W2 Cu4 C4 -172(6) . .
Cu5 W2 Cu4 C4 -130(6) . .
Cu6 W2 Cu4 C4 -128(6) . .
S8 W2 Cu4 S6 -86.63(15) . .
S5 W2 Cu4 S6 -176.63(15) . .
S7 W2 Cu4 S6 90.86(13) . .
Cu5 W2 Cu4 S6 42.3(5) . .
Cu6 W2 Cu4 S6 44.74(10) . .
S8 W2 Cu4 S5 90.00(16) . .
S7 W2 Cu4 S5 -92.50(15) . .
S6 W2 Cu4 S5 176.63(15) . .
Cu5 W2 Cu4 S5 -141.1(5) . .
Cu6 W2 Cu4 S5 -138.63(12) . .
S8 W2 Cu5 C5 46(12) . .
S5 W2 Cu5 C5 136(12) . .
S7 W2 Cu5 C5 -138(12) . .
S6 W2 Cu5 C5 -46(12) . .
Cu4 W2 Cu5 C5 -86(12) . .
Cu6 W2 Cu5 C5 -89(12) . .
S5 W2 Cu5 S8 89.52(17) . .
S7 W2 Cu5 S8 176.18(15) . .
S6 W2 Cu5 S8 -92.55(14) . .
Cu4 W2 Cu5 S8 -132.3(5) . .
Cu6 W2 Cu5 S8 -134.75(11) . .
S8 W2 Cu5 S7 -176.18(15) . .
S5 W2 Cu5 S7 -86.65(16) . .
S6 W2 Cu5 S7 91.27(13) . .
Cu4 W2 Cu5 S7 51.6(5) . .
Cu6 W2 Cu5 S7 49.07(10) . .
S8 W2 Cu6 N6 -178.7(5) . .
S5 W2 Cu6 N6 1.6(5) . .
S7 W2 Cu6 N6 -88.2(5) . .
S6 W2 Cu6 N6 87.2(5) . .
Cu5 W2 Cu6 N6 -136.8(4) . .
Cu4 W2 Cu6 N6 43.4(4) . .
S8 W2 Cu6 N7 2.1(3) . .
S5 W2 Cu6 N7 -177.6(3) . .
S7 W2 Cu6 N7 92.6(3) . .
S6 W2 Cu6 N7 -92.0(3) . .
Cu5 W2 Cu6 N7 44.0(3) . .
Cu4 W2 Cu6 N7 -135.8(3) . .
S8 W2 Cu6 S7 -90.45(13) . .
S5 W2 Cu6 S7 89.82(14) . .
S6 W2 Cu6 S7 175.45(13) . .
Cu5 W2 Cu6 S7 -48.58(10) . .
Cu4 W2 Cu6 S7 131.67(10) . .
S8 W2 Cu6 S6 94.10(13) . .
S5 W2 Cu6 S6 -85.63(14) . .
S7 W2 Cu6 S6 -175.45(13) . .
Cu5 W2 Cu6 S6 135.97(10) . .
Cu4 W2 Cu6 S6 -43.78(10) . .
S11 W3 Cu7 C7 -170(5) . .
S9 W3 Cu7 C7 102(5) . .
S9 W3 Cu7 C7 9(5) 4_565 .
S10 W3 Cu7 C7 -80(5) . .
Cu7 W3 Cu7 C7 -34(5) 4_565 .
Cu8 W3 Cu7 C7 149(5) . .
Cu8 W3 Cu7 C7 -59(5) 4_565 .
S11 W3 Cu7 S9 88.41(16) . .
S9 W3 Cu7 S9 -92.95(18) 4_565 .
S10 W3 Cu7 S9 177.98(18) . .
Cu7 W3 Cu7 S9 -135.25(11) 4_565 .
Cu8 W3 Cu7 S9 47.53(11) . .
Cu8 W3 Cu7 S9 -160.4(5) 4_565 .
S11 W3 Cu7 S10 -89.58(19) . .
S9 W3 Cu7 S10 -177.98(18) . .
S9 W3 Cu7 S10 89.06(18) 4_565 .
Cu7 W3 Cu7 S10 46.76(15) 4_565 .
Cu8 W3 Cu7 S10 -130.46(15) . .
Cu8 W3 Cu7 S10 21.6(5) 4_565 .
S11 W3 Cu8 C1 -91.7(4) . .
S9 W3 Cu8 C1 95.4(4) . .
S9 W3 Cu8 C1 -177.6(4) 4_565 .
S10 W3 Cu8 C1 3.8(4) . .
Cu7 W3 Cu8 C1 49.0(4) . .
Cu7 W3 Cu8 C1 23.9(7) 4_565 .
Cu8 W3 Cu8 C1 -127.9(4) 4_565 .
S11 W3 Cu8 N3 95.4(4) . 3
S9 W3 Cu8 N3 -77.4(4) . 3
S9 W3 Cu8 N3 9.6(4) 4_565 3
S10 W3 Cu8 N3 -169.1(4) . 3
Cu7 W3 Cu8 N3 -123.8(4) . 3
Cu7 W3 Cu8 N3 -149.0(6) 4_565 3
Cu8 W3 Cu8 N3 59.3(4) 4_565 3
S9 W3 Cu8 S11 -172.86(16) . .
S9 W3 Cu8 S11 -85.87(17) 4_565 .
S10 W3 Cu8 S11 95.51(18) . .
Cu7 W3 Cu8 S11 140.73(13) . .
Cu7 W3 Cu8 S11 115.6(5) 4_565 .
Cu8 W3 Cu8 S11 -36.18(13) 4_565 .
S11 W3 Cu8 S9 172.86(16) . .
S9 W3 Cu8 S9 86.99(19) 4_565 .
S10 W3 Cu8 S9 -91.63(17) . .
Cu7 W3 Cu8 S9 -46.41(11) . .
Cu7 W3 Cu8 S9 -71.5(5) 4_565 .
Cu8 W3 Cu8 S9 136.69(11) 4_565 .
N2 Cu2 S1 W1 -177.9(4) . .
S2 Cu2 S1 W1 -2.10(13) . .
N2 Cu2 S1 Cu1 116.2(4) . .
S2 Cu2 S1 Cu1 -67.99(17) . .
W1 Cu2 S1 Cu1 -65.89(11) . .
S2 W1 S1 Cu2 2.14(13) . .
S3 W1 S1 Cu2 123.78(11) . .
S4 W1 S1 Cu2 -118.49(11) . .
Cu3 W1 S1 Cu2 -176.86(6) . .
Cu1 W1 S1 Cu2 -115.63(11) . .
S2 W1 S1 Cu1 117.77(12) . .
S3 W1 S1 Cu1 -120.59(11) . .
S4 W1 S1 Cu1 -2.86(12) . .
Cu2 W1 S1 Cu1 115.63(11) . .
Cu3 W1 S1 Cu1 -61.23(11) . .
N1 Cu1 S1 Cu2 -168.4(3) . .
N5 Cu1 S1 Cu2 -44.8(4) . .
S4 Cu1 S1 Cu2 67.38(15) . .
W1 Cu1 S1 Cu2 64.71(11) . .
N1 Cu1 S1 W1 126.9(3) . .
N5 Cu1 S1 W1 -109.5(3) . .
S4 Cu1 S1 W1 2.67(11) . .
S3 W1 S2 Cu2 -122.84(13) . .
S1 W1 S2 Cu2 -2.14(13) . .
S4 W1 S2 Cu2 117.09(11) . .
Cu3 W1 S2 Cu2 176.78(6) . .
Cu1 W1 S2 Cu2 56.37(12) . .
N2 Cu2 S2 W1 178.1(4) . .
S1 Cu2 S2 W1 2.13(13) . .
S2 W1 S3 Cu3 -123.27(13) . .
S1 W1 S3 Cu3 117.31(12) . .
S4 W1 S3 Cu3 -1.18(16) . .
Cu2 W1 S3 Cu3 176.43(7) . .
Cu1 W1 S3 Cu3 57.55(16) . .
C3 Cu3 S3 W1 -179.1(6) . .
S4 Cu3 S3 W1 1.18(16) . .
C3 Cu3 S4 W1 179.1(6) . .
S3 Cu3 S4 W1 -1.17(16) . .
C3 Cu3 S4 Cu1 115.8(6) . .
S3 Cu3 S4 Cu1 -64.49(19) . .
W1 Cu3 S4 Cu1 -63.32(11) . .
S2 W1 S4 Cu3 123.48(12) . .
S3 W1 S4 Cu3 1.19(16) . .
S1 W1 S4 Cu3 -117.97(11) . .
Cu2 W1 S4 Cu3 -176.56(7) . .
Cu1 W1 S4 Cu3 -120.82(12) . .
S2 W1 S4 Cu1 -115.70(11) . .
S3 W1 S4 Cu1 122.01(14) . .
S1 W1 S4 Cu1 2.85(12) . .
Cu2 W1 S4 Cu1 -55.75(12) . .
Cu3 W1 S4 Cu1 120.82(12) . .
N1 Cu1 S4 Cu3 -61.1(4) . .
N5 Cu1 S4 Cu3 179.4(3) . .
S1 Cu1 S4 Cu3 59.84(16) . .
W1 Cu1 S4 Cu3 62.51(11) . .
N1 Cu1 S4 W1 -123.6(3) . .
N5 Cu1 S4 W1 116.9(3) . .
S1 Cu1 S4 W1 -2.67(11) . .
S8 W2 S5 Cu4 -124.05(11) . .
S7 W2 S5 Cu4 115.97(11) . .
S6 W2 S5 Cu4 -2.83(13) . .
Cu5 W2 S5 Cu4 175.33(6) . .
Cu6 W2 S5 Cu4 55.70(13) . .
C4 Cu4 S5 W2 -179.3(4) . .
S6 Cu4 S5 W2 2.83(13) . .
C4 Cu4 S6 W2 179.5(4) . .
S5 Cu4 S6 W2 -2.79(13) . .
C4 Cu4 S6 Cu6 116.0(4) . .
S5 Cu4 S6 Cu6 -66.21(16) . .
W2 Cu4 S6 Cu6 -63.43(10) . .
S8 W2 S6 Cu4 125.31(10) . .
S5 W2 S6 Cu4 2.85(13) . .
S7 W2 S6 Cu4 -116.60(10) . .
Cu5 W2 S6 Cu4 -175.50(6) . .
Cu6 W2 S6 Cu4 -120.53(11) . .
S8 W2 S6 Cu6 -114.16(10) . .
S5 W2 S6 Cu6 123.37(11) . .
S7 W2 S6 Cu6 3.92(12) . .
Cu5 W2 S6 Cu6 -54.97(10) . .
Cu4 W2 S6 Cu6 120.53(11) . .
N6 Cu6 S6 Cu4 -66.2(4) . .
N7 Cu6 S6 Cu4 166.9(3) . .
S7 Cu6 S6 Cu4 59.28(15) . .
W2 Cu6 S6 Cu4 62.93(11) . .
N6 Cu6 S6 W2 -129.2(3) . .
N7 Cu6 S6 W2 103.9(3) . .
S7 Cu6 S6 W2 -3.65(11) . .
S8 W2 S7 Cu5 3.23(13) . .
S5 W2 S7 Cu5 125.95(11) . .
S6 W2 S7 Cu5 -116.47(10) . .
Cu4 W2 S7 Cu5 -174.75(6) . .
Cu6 W2 S7 Cu5 -112.54(11) . .
S8 W2 S7 Cu6 115.77(11) . .
S5 W2 S7 Cu6 -121.51(11) . .
S6 W2 S7 Cu6 -3.94(12) . .
Cu5 W2 S7 Cu6 112.54(11) . .
Cu4 W2 S7 Cu6 -62.21(10) . .
C5 Cu5 S7 W2 178.6(5) . .
S8 Cu5 S7 W2 -3.16(12) . .
C5 Cu5 S7 Cu6 111.5(5) . .
S8 Cu5 S7 Cu6 -70.29(15) . .
W2 Cu5 S7 Cu6 -67.13(9) . .
N6 Cu6 S7 W2 128.7(3) . .
N7 Cu6 S7 W2 -103.6(3) . .
S6 Cu6 S7 W2 3.66(11) . .
N6 Cu6 S7 Cu5 -165.1(3) . .
N7 Cu6 S7 Cu5 -37.4(3) . .
S6 Cu6 S7 Cu5 69.78(14) . .
W2 Cu6 S7 Cu5 66.12(10) . .
S5 W2 S8 Cu5 -124.72(11) . .
S7 W2 S8 Cu5 -3.24(13) . .
S6 W2 S8 Cu5 115.81(10) . .
Cu4 W2 S8 Cu5 174.54(6) . .
Cu6 W2 S8 Cu5 55.51(11) . .
C5 Cu5 S8 W2 -178.5(5) . .
S7 Cu5 S8 W2 3.20(12) . .
S11 W3 S9 Cu7 -122.50(12) . .
S9 W3 S9 Cu7 115.78(12) 4_565 .
S10 W3 S9 Cu7 -1.71(16) . .
Cu7 W3 S9 Cu7 56.35(12) 4_565 .
Cu8 W3 S9 Cu7 -116.28(12) . .
Cu8 W3 S9 Cu7 177.03(7) 4_565 .
S11 W3 S9 Cu8 -6.22(14) . .
S9 W3 S9 Cu8 -127.94(10) 4_565 .
S10 W3 S9 Cu8 114.57(14) . .
Cu7 W3 S9 Cu8 116.28(12) . .
Cu7 W3 S9 Cu8 172.63(6) 4_565 .
Cu8 W3 S9 Cu8 -66.68(13) 4_565 .
C7 Cu7 S9 W3 -173.7(5) . .
S10 Cu7 S9 W3 1.71(15) . .
C7 Cu7 S9 Cu8 120.1(5) . .
S10 Cu7 S9 Cu8 -64.42(19) . .
W3 Cu7 S9 Cu8 -66.13(11) . .
C1 Cu8 S9 W3 -109.0(4) . .
N3 Cu8 S9 W3 122.5(4) 3 .
S11 Cu8 S9 W3 5.53(12) . .
C1 Cu8 S9 Cu7 -44.0(4) . .
N3 Cu8 S9 Cu7 -172.4(4) 3 .
S11 Cu8 S9 Cu7 70.56(16) . .
W3 Cu8 S9 Cu7 65.03(11) . .
C7 Cu7 S10 Cu7 110.3(5) . 4_565
S9 Cu7 S10 Cu7 -65.3(2) . 4_565
W3 Cu7 S10 Cu7 -63.61(14) . 4_565
C7 Cu7 S10 W3 173.9(5) . .
S9 Cu7 S10 W3 -1.70(15) . .
S11 W3 S10 Cu7 122.04(9) . .
S9 W3 S10 Cu7 1.71(15) . .
S9 W3 S10 Cu7 -117.62(11) 4_565 .
Cu7 W3 S10 Cu7 -115.91(19) 4_565 .
Cu8 W3 S10 Cu7 61.31(16) . .
Cu8 W3 S10 Cu7 -177.22(7) 4_565 .
S11 W3 S10 Cu7 -122.04(9) . 4_565
S9 W3 S10 Cu7 117.62(11) . 4_565
S9 W3 S10 Cu7 -1.71(15) 4_565 4_565
Cu7 W3 S10 Cu7 115.91(19) . 4_565
Cu8 W3 S10 Cu7 177.22(7) . 4_565
Cu8 W3 S10 Cu7 -61.31(16) 4_565 4_565
S9 W3 S11 Cu8 6.24(14) . .
S9 W3 S11 Cu8 128.30(10) 4_565 .
S10 W3 S11 Cu8 -112.73(8) . .
Cu7 W3 S11 Cu8 -52.92(15) . .
Cu7 W3 S11 Cu8 -172.54(6) 4_565 .
Cu8 W3 S11 Cu8 134.54(15) 4_565 .
S9 W3 S11 Cu8 -128.30(10) . 4_565
S9 W3 S11 Cu8 -6.24(14) 4_565 4_565
S10 W3 S11 Cu8 112.73(8) . 4_565
Cu7 W3 S11 Cu8 172.54(6) . 4_565
Cu7 W3 S11 Cu8 52.92(15) 4_565 4_565
Cu8 W3 S11 Cu8 -134.54(15) . 4_565
C1 Cu8 S11 W3 110.9(4) . .
N3 Cu8 S11 W3 -112.9(4) 3 .
S9 Cu8 S11 W3 -5.56(12) . .
C1 Cu8 S11 Cu8 169.3(4) . 4_565
N3 Cu8 S11 Cu8 -54.4(4) 3 4_565
S9 Cu8 S11 Cu8 52.9(2) . 4_565
W3 Cu8 S11 Cu8 58.46(18) . 4_565
N5 Cu1 N1 C1 67(10) . .
S1 Cu1 N1 C1 -167(10) . .
S4 Cu1 N1 C1 -50(10) . .
W1 Cu1 N1 C1 -110(10) . .
S2 Cu2 N2 C2 27(63) . .
S1 Cu2 N2 C2 -158(63) . .
W1 Cu2 N2 C2 63(65) . .
N1 Cu1 N5 C5 -11(5) . .
S1 Cu1 N5 C5 -135(5) . .
S4 Cu1 N5 C5 113(5) . .
W1 Cu1 N5 C5 166(5) . .
N7 Cu6 N6 C6 119(14) . .
S7 Cu6 N6 C6 -120(14) . .
S6 Cu6 N6 C6 -1(14) . .
W2 Cu6 N6 C6 -60(14) . .
N6 Cu6 N7 C7 153(13) . .
S7 Cu6 N7 C7 26(13) . .
S6 Cu6 N7 C7 -81(13) . .
W2 Cu6 N7 C7 -28(13) . .
Cu1 N1 C1 Cu8 -77(19) . .
N3 Cu8 C1 N1 146(14) 3 .
S11 Cu8 C1 N1 -80(15) . .
S9 Cu8 C1 N1 29(15) . .
W3 Cu8 C1 N1 -27(15) . .
Cu2 N2 C2 Cu9 -21(86) . .
C6 Cu9 C2 N2 -98(28) 1_455 .
N4 Cu9 C2 N2 86(28) 3_556 .
Cu8 N3 C3 Cu3 -7(100) 3 .
S4 Cu3 C3 N3 -162(100) . .
S3 Cu3 C3 N3 18(100) . .
W1 Cu3 C3 N3 -11(100) . .
Cu9 N4 C4 Cu4 -10(27) 3_556 .
S6 Cu4 C4 N4 -157(15) . .
S5 Cu4 C4 N4 26(16) . .
W2 Cu4 C4 N4 15(21) . .
Cu1 N5 C5 Cu5 13(23) . .
S8 Cu5 C5 N5 93(19) . .
S7 Cu5 C5 N5 -89(19) . .
W2 Cu5 C5 N5 48(27) . .
Cu6 N6 C6 Cu9 -79(48) . 1_655
Cu6 N7 C7 Cu7 164(6) . .
S9 Cu7 C7 N7 82(11) . .
S10 Cu7 C7 N7 -93(11) . .
W3 Cu7 C7 N7 -16(15) . .
C19 O1 C8 C9 172.4(19) . .
C10 O2 C9 C8 -179.6(18) . .
O1 C8 C9 O2 -60(3) . .
C9 O2 C10 C11 176.4(17) . .
C12 O3 C11 C10 178.2(19) . .
O2 C10 C11 O3 68(2) . .
C11 O3 C12 C13 175.4(19) . .
C14 O4 C13 C12 173(2) . .
O3 C12 C13 O4 -68(3) . .
C13 O4 C14 C15 -179.7(19) . .
C16 O5 C15 C14 179.4(19) . .
O4 C14 C15 O5 58(3) . .
C15 O5 C16 C17 -178(2) . .
C18 O6 C17 C16 -178(3) . .
O5 C16 C17 O6 -32(4) . .
C17 O6 C18 C19 161(4) . .
O6 C18 C19 O1 55(4) . .
C8 O1 C19 C18 -169(3) . .
C20 O7 C20 C21 179.8(18) 4_565 .
C22 O8 C21 C20 173.5(18) . .
C23' O8 C21 C20 -137(3) . .
O7 C20 C21 O8 70(3) . .
C21 O8 C22 C23' 141(3) . .
C21 O8 C22 C23 167.6(19) . .
C23' O8 C22 C23 27(2) . .
C24' O9 C23 C23' 171(3) . .
C24 O9 C23 C23' 148(4) . .
C24' O9 C23 C22 -165(2) . .
C23' O9 C23 C22 24(3) . .
C24 O9 C23 C22 172(3) . .
O8 C22 C23 C23' -38(3) . .
C23' C22 C23 O9 -28(3) . .
O8 C22 C23 O9 -67(2) . .
O9 C23 C23' C22 150(3) . .
C22 C23 C23' O9 -150(3) . .
O9 C23 C23' O8 -169(5) . .
C22 C23 C23' O8 40(3) . .
O8 C22 C23' C23 142(3) . .
O8 C22 C23' O9 -172(6) . .
C23 C22 C23' O9 45(5) . .
C23 C22 C23' O8 -142(3) . .
C24' O9 C23' C23 -21(8) . .
C24 O9 C23' C23 -70(7) . .
C24' O9 C23' C22 -71(9) . .
C23 O9 C23' C22 -50(5) . .
C24 O9 C23' C22 -120(7) . .
C24' O9 C23' O8 130(10) . .
C23 O9 C23' O8 152(12) . .
C24 O9 C23' O8 82(13) . .
C21 O8 C23' C23 -120(5) . .
C22 O8 C23' C23 -50(4) . .
C21 O8 C23' C22 -71(4) . .
C21 O8 C23' O9 93(11) . .
C22 O8 C23' O9 164(12) . .
C23' O9 C24 C24' 123(9) . .
C23 O9 C24 C24' 72(9) . .
C24' O9 C24 C25 100(9) . .
C23' O9 C24 C25 -137(5) . .
C23 O9 C24 C25 172(3) . .
C25 C24 C24' O9 -104(5) . .
O9 C24 C24' C25 104(5) . .
C23' O9 C24' C24 -101(10) . .
C23 O9 C24' C24 -117(8) . .
C23' O9 C24' C25 -155(6) . .
C23 O9 C24' C25 -171.5(19) . .
C24 O9 C24' C25 -54(8) . .
C24' C24 C25 O10 149(9) . .
O9 C24 C25 O10 82(4) . .
O9 C24 C25 C24' -67(9) . .
C25 O10 C25 C24 169(3) 4_565 .
C25 O10 C25 C24' 179(2) 4_565 .
O9 C24' C25 C24 86(10) . .
C24 C24' C25 O10 -35(10) . .
O9 C24' C25 O10 51(4) . .
C26 O11 C26 C27 172(2) 4_565 .
C28 O12 C27 C26 179(3) . .
O11 C26 C27 O12 -1(5) . .
C27 O12 C28 C29 176(3) . .
C30 O13 C29 C28 -180(2) . .
O12 C28 C29 O13 4(4) . .
C29 O13 C30 C31 -180(2) . .
C31 O14 C31 C30 179.4(17) 4_565 .
O13 C30 C31 O14 -10(5) . .
C32 O15 C32 C33 172.6(15) 4_565 .
C34 O16 C33 C32 -177(3) . .
O15 C32 C33 O16 -52(4) . .
C33 O16 C34 C35 -175(2) . .
C36 O17 C35 C34 168(2) . .
O16 C34 C35 O17 68(3) . .
C35 O17 C36 C37 171(2) . .
C37 O18 C37 C36 -177.5(16) 4_565 .
O17 C36 C37 O18 -70(3) . .
C40 O20 O20' C40' 11(3) . .
C39 O20 O20' C40' 25(6) . .
C40 O20 O20' C41 29(6) . .
C40' O20 O20' C41 17(4) . .
C39 O20 O20' C41 43(9) . .
C40' O20 O20' C40 -11(3) . .
C39 O20 O20' C40 14(5) . .
C42' O21 O21' C42 31(3) . .
C41 O21 O21' C42 44(5) . .
C42' O21 O21' C38' -7(14) . .
C41 O21 O21' C38' 6(16) . .
C42 O21 O21' C38' -38(12) . .
C41 O21 O21' C42' 12(3) . .
C42 O21 O21' C42' -31(3) . .
C42' O21 O21' C43' 119(5) . .
C41 O21 O21' C43' 131(4) . .
C42 O21 O21' C43' 87(5) . .
C38 O19 C38 O19 179.999(3) 4_565 4_565
C39 O19 C38 O19 -176.9(12) . 4_565
O19 O19 C38 C38 180.001(5) 4_565 4_565
C39 O19 C38 C38 3.1(12) . 4_565
C38 O19 C38 C39 -177.3(10) 4_565 4_565
O19 O19 C38 C39 2.7(10) 4_565 4_565
C39 O19 C38 C39 -174(2) . 4_565
C42 O21' C38' C43' 97(4) . .
O21 O21' C38' C43' 137(13) . .
C42' O21' C38' C43' 131(3) . .
O21 O21' C38' C42 40(13) . .
C42' O21' C38' C42 34(3) . .
C43' O21' C38' C42 -97(4) . .
C42 O21' C38' O22 168(4) . .
O21 O21' C38' O22 -152(13) . .
C42' O21' C38' O22 -158(2) . .
C43' O21' C38' O22 71(3) . .
C42 O21' C38' C43 136(4) . .
O21 O21' C38' C43 176(12) . .
C42' O21' C38' C43 170(3) . .
C43' O21' C38' C43 39(3) . .
C43 O22 C38' C43' -48(3) . .
O22 O22 C38' C43' -113(6) 4_565 .
C43 O22 C38' C43' -64(4) 4_565 .
C43 O22 C38' C42 -118(4) . .
O22 O22 C38' C42 177(4) 4_565 .
C43' O22 C38' C42 -69(4) . .
C43 O22 C38' C42 -134(4) 4_565 .
C43 O22 C38' O21' -127(3) . .
O22 O22 C38' O21' 168(5) 4_565 .
C43' O22 C38' O21' -78(3) . .
C43 O22 C38' O21' -143(3) 4_565 .
O22 O22 C38' C43 -65(6) 4_565 .
C43' O22 C38' C43 48(3) . .
C43 O22 C38' C43 -16(2) 4_565 .
C38 O19 C39 C40 -164(3) 4_565 .
O19 O19 C39 C40 -174(3) 4_565 .
C38 O19 C39 C40 -167(2) . .
O19 O19 C39 C38 -9(4) 4_565 4_565
C38 O19 C39 C38 -2.3(9) . 4_565
C38 O19 C39 O20 -140(2) 4_565 .
O19 O19 C39 O20 -150(3) 4_565 .
C38 O19 C39 O20 -142.5(19) . .
C40 O20 C39 O19 -148(2) . .
O20' O20 C39 O19 -163(6) . .
C40' O20 C39 O19 -143.0(18) . .
O20' O20 C39 C40 -15(6) . .
C40' O20 C39 C40 5(2) . .
C40 O20 C39 C38 -176(3) . 4_565
O20' O20 C39 C38 168(5) . 4_565
C40' O20 C39 C38 -171(2) . 4_565
O20' O20 C40 C40' -11(3) . .
C39 O20 C40 C40' 174(3) . .
O20' O20 C40 C39 175.1(18) . .
C40' O20 C40 C39 -174(3) . .
C40' O20 C40 O20' 11(3) . .
C39 O20 C40 O20' -175.1(18) . .
O19 C39 C40 O20 39(3) . .
C38 C39 C40 O20 9(7) 4_565 .
O19 C39 C40 C40' 23(9) . .
C38 C39 C40 C40' -7(13) 4_565 .
O20 C39 C40 C40' -16(7) . .
O19 C39 C40 O20' 43(3) . .
C38 C39 C40 O20' 13(7) 4_565 .
O20 C39 C40 O20' 3.7(14) . .
C40' O20' C40 O20 -164(4) . .
C41 O20' C40 O20 -167(3) . .
O20 O20' C40 C40' 164(4) . .
C41 O20' C40 C40' -3(3) . .
O20 O20' C40 C39 -5(2) . .
C40' O20' C40 C39 -170(4) . .
C41 O20' C40 C39 -172.7(19) . .
O20 O20' C40' C40 -10(2) . .
C41 O20' C40' C40 177(3) . .
O20 O20' C40' C41 172.7(18) . .
C40 O20' C40' C41 -177(3) . .
C41 O20' C40' O20 -172.7(18) . .
C40 O20' C40' O20 10(2) . .
O20 C40 C40' O20' 11(3) . .
C39 C40 C40' O20' 26(9) . .
O20 C40 C40' C41 17(8) . .
C39 C40 C40' C41 32(13) . .
O20' C40 C40' C41 6(6) . .
C39 C40 C40' O20 15(7) . .
O20' C40 C40' O20 -11(3) . .
C40 O20 C40' O20' -165(4) . .
C39 O20 C40' O20' -171(2) . .
O20' O20 C40' C40 165(4) . .
C39 O20 C40' C40 -6(3) . .
C40 O20 C40' C41 -172(3) . .
O20' O20 C40' C41 -7.2(18) . .
C39 O20 C40' C41 -178.3(17) . .
O20 O20' C41 C42' 159(5) . .
C40' O20' C41 C42' 178(3) . .
C40 O20' C41 C42' -180(2) . .
O20 O20' C41 C40' -19(5) . .
C40 O20' C41 C40' 2(2) . .
O20 O20' C41 O21 116(5) . .
C40' O20' C41 O21 134(2) . .
C40 O20' C41 O21 136.8(17) . .
C40 C40' C41 O20' -7(6) . .
O20 C40' C41 O20' 5.6(14) . .
O20' C40' C41 C42' -7(7) . .
C40 C40' C41 C42' -14(12) . .
O20 C40' C41 C42' -1(8) . .
O20' C40' C41 O21 -53(2) . .
C40 C40' C41 O21 -60(7) . .
O20 C40' C41 O21 -48(3) . .
O21' O21 C41 O20' 115(3) . .
C42' O21 C41 O20' 129(2) . .
C42 O21 C41 O20' 140.6(19) . .
O21' O21 C41 C42' -14(3) . .
C42 O21 C41 C42' 11(2) . .
O21' O21 C41 C40' 149(3) . .
C42' O21 C41 C40' 163(3) . .
C42 O21 C41 C40' 174(2) . .
O21 O21' C42 C42' -31(3) . .
C38' O21' C42 C42' 141(3) . .
C43' O21' C42 C42' -179(3) . .
O21 O21' C42 C38' -173(3) . .
C42' O21' C42 C38' -141(3) . .
C43' O21' C42 C38' 40.1(18) . .
C38' O21' C42 O21 173(3) . .
C42' O21' C42 O21 31(3) . .
C43' O21' C42 O21 -147(2) . .
O21 O21' C42 C43' 147(2) . .
C38' O21' C42 C43' -40.1(18) . .
C42' O21' C42 C43' 179(3) . .
C43' C38' C42 O21' -77(4) . .
O22 C38' C42 O21' -15(4) . .
C43 C38' C42 O21' -63(5) . .
C43' C38' C42 C42' -145(6) . .
O21' C38' C42 C42' -68(5) . .
O22 C38' C42 C42' -83(6) . .
C43 C38' C42 C42' -131(5) . .
C43' C38' C42 O21 -83(4) . .
O21' C38' C42 O21 -5.6(19) . .
O22 C38' C42 O21 -21(5) . .
C43 C38' C42 O21 -69(5) . .
O21' C38' C42 C43' 77(4) . .
O22 C38' C42 C43' 62(3) . .
C43 C38' C42 C43' 14(3) . .
C42' O21 C42 O21' -139(4) . .
C41 O21 C42 O21' -152(3) . .
O21' O21 C42 C42' 139(4) . .
C41 O21 C42 C42' -13(3) . .
O21' O21 C42 C38' 8(3) . .
C42' O21 C42 C38' -132(4) . .
C41 O21 C42 C38' -144(3) . .
O21' O21 C42 C43' -31(3) . .
C42' O21 C42 C43' -171(4) . .
C41 O21 C42 C43' 177(2) . .
O21' C42 C42' O21 26(3) . .
C38' C42 C42' O21 88(6) . .
C43' C42 C42' O21 23(9) . .
O21' C42 C42' C41 46(6) . .
C38' C42 C42' C41 108(6) . .
O21 C42 C42' C41 19(4) . .
C43' C42 C42' C41 43(12) . .
C38' C42 C42' O21' 62(5) . .
O21 C42 C42' O21' -26(3) . .
C43' C42 C42' O21' -3(7) . .
O21' O21 C42' C42 -22(2) . .
C41 O21 C42' C42 167(3) . .
O21' O21 C42' C41 171(2) . .
C42 O21 C42' C41 -167(3) . .
C41 O21 C42' O21' -171(2) . .
C42 O21 C42' O21' 22(2) . .
O20' C41 C42' C42 -81(5) . .
C40' C41 C42' C42 -76(9) . .
O21 C41 C42' C42 -20(4) . .
O20' C41 C42' O21 -61(2) . .
C40' C41 C42' O21 -56(7) . .
O20' C41 C42' O21' -55(3) . .
C40' C41 C42' O21' -49(8) . .
O21 C41 C42' O21' 6.5(15) . .
O21 O21' C42' C42 142(4) . .
C38' O21' C42' C42 -40(4) . .
C43' O21' C42' C42 2(4) . .
C42 O21' C42' O21 -142(4) . .
C38' O21' C42' O21 179(3) . .
C43' O21' C42' O21 -140(3) . .
C42 O21' C42' C41 -150(4) . .
O21 O21' C42' C41 -9(2) . .
C38' O21' C42' C41 170(2) . .
C43' O21' C42' C41 -149(3) . .
O22 O22 C43 C43' -157(2) 4_565 .
C38' O22 C43 C43' 37(2) . .
C43 O22 C43 C43' -157(2) 4_565 .
O22 O22 C43 C43 0.000(6) 4_565 4_565
C38' O22 C43 C43 -166.1(15) . 4_565
C43' O22 C43 C43 157(2) . 4_565
C38' O22 C43 O22 -166.1(15) . 4_565
C43' O22 C43 O22 157(2) . 4_565
C43 O22 C43 O22 0.000(12) 4_565 4_565
O22 O22 C43 C38' 166.1(15) 4_565 .
C43' O22 C43 C38' -37(2) . .
C43 O22 C43 C38' 166.1(15) 4_565 .
C43' C38' C43 O22 112(4) . .
C42 C38' C43 O22 94(5) . .
O21' C38' C43 O22 58(3) . .
C42 C38' C43 C43' -18(4) . .
O21' C38' C43 C43' -54(3) . .
O22 C38' C43 C43' -112(4) . .
C43' C38' C43 C43 137(4) . 4_565
C42 C38' C43 C43 119(4) . 4_565
O21' C38' C43 C43 83(4) . 4_565
O22 C38' C43 C43 25(3) . 4_565
C43' C38' C43 O22 122(4) . 4_565
C42 C38' C43 O22 104(4) . 4_565
O21' C38' C43 O22 68(3) . 4_565
O22 C38' C43 O22 9.8(12) . 4_565
C42 C38' C43' C43 167(3) . .
O21' C38' C43' C43 129(3) . .
O22 C38' C43' C43 37(2) . .
C42 C38' C43' O22 130(3) . .
O21' C38' C43' O22 91.8(18) . .
C43 C38' C43' O22 -37(2) . .
C42 C38' C43' O21' 37.8(17) . .
O22 C38' C43' O21' -91.8(18) . .
C43 C38' C43' O21' -129(3) . .
O21' C38' C43' C42 -37.8(17) . .
O22 C38' C43' C42 -130(3) . .
C43 C38' C43' C42 -167(3) . .
O22 C43 C43' C38' -59(4) . .
C43 C43 C43' C38' -121(5) 4_565 .
O22 C43 C43' C38' -77(4) 4_565 .
C43 C43 C43' O22 -62(5) 4_565 .
O22 C43 C43' O22 -18.6(18) 4_565 .
C38' C43 C43' O22 59(4) . .
O22 C43 C43' O21' -3(4) . .
C43 C43 C43' O21' -65(7) 4_565 .
O22 C43 C43' O21' -22(6) 4_565 .
C38' C43 C43' O21' 56(3) . .
O22 C43 C43' C42 -39(7) . .
C43 C43 C43' C42 -101(7) 4_565 .
O22 C43 C43' C42 -58(7) 4_565 .
C38' C43 C43' C42 20(5) . .
C43 O22 C43' C38' 114(4) . .
O22 O22 C43' C38' 156(2) 4_565 .
C43 O22 C43' C38' 135(3) 4_565 .
O22 O22 C43' C43 41(4) 4_565 .
C38' O22 C43' C43 -114(4) . .
C43 O22 C43' C43 21(2) 4_565 .
C43 O22 C43' O21' 177(4) . .
O22 O22 C43' O21' -141.1(18) 4_565 .
C38' O22 C43' O21' 63(3) . .
C43 O22 C43' O21' -162(2) 4_565 .
C43 O22 C43' C42 157(4) . .
O22 O22 C43' C42 -161.4(17) 4_565 .
C38' O22 C43' C42 43(3) . .
C43 O22 C43' C42 178(3) 4_565 .
C42 O21' C43' C38' -71(4) . .
O21 O21' C43' C38' -165(5) . .
C42' O21' C43' C38' -73(4) . .
C42 O21' C43' C43 -141(5) . .
O21 O21' C43' C43 125(5) . .
C38' O21' C43' C43 -69(4) . .
C42' O21' C43' C43 -142(4) . .
C42 O21' C43' O22 -143(3) . .
O21 O21' C43' O22 123(4) . .
C38' O21' C43' O22 -71(3) . .
C42' O21' C43' O22 -144(3) . .
O21 O21' C43' C42 -94(5) . .
C38' O21' C43' C42 71(4) . .
C42' O21' C43' C42 -1(3) . .
O21' C42 C43' C38' 89(4) . .
C42' C42 C43' C38' 92(9) . .
O21 C42 C43' C38' 111(4) . .
O21' C42 C43' C43 66(7) . .
C42' C42 C43' C43 69(12) . .
C38' C42 C43' C43 -23(6) . .
O21 C42 C43' C43 88(6) . .
O21' C42 C43' O22 39(3) . .
C42' C42 C43' O22 43(10) . .
C38' C42 C43' O22 -50(3) . .
O21 C42 C43' O22 62(3) . .
C42' C42 C43' O21' 3(7) . .
C38' C42 C43' O21' -89(4) . .
O21 C42 C43' O21' 22.5(19) . .
C46 N13 C44 O23 0.000(3) . .
C45 N13 C44 O23 180.000(3) . .
C53 N17 C55 O24 180.000(8) . .
C58 N18 C56 O25 180.000(7) . .
C57 N18 C56 O25 0.000(9) . .
N19 C59 N19 C60 13(3) 4_565 .
O26 C59 N19 C60 -172.6(18) . .
N20 C61 N20 C62 7(4) 4_575 .
O27 C61 N20 C62 -175(2) . .
C61 N20 C62 C62 -3.0(17) . 4_575
C64 N21 C64 C63 40(4) 4_575 .
C63 C63 C64 N21 -28(3) 4_575 .
C63 C63 C64 C64 0.000(7) 4_575 4_575
