#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:19:23 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179055 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/17/4301785.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_4301785
loop_
_publ_author_name
'Zhen-Hong Wei'
'Hong-Xi Li'
'Mei-Ling Cheng'
'Xiao-Yan Tang'
'Yang Chen'
'Yong Zhang'
'Jian-Ping Lang'
_publ_contact_author_address
;         
College of Chemistry, Chemical Engineering and Materials Science 
Suzhou University, Suzhou 215123, Jiangsu, 
P. R. China
;
_publ_contact_author_email       jplang@suda.edu.cn
_publ_contact_author_fax         86-512-65880089
_publ_contact_author_name        'Jian-Ping Lang'
_publ_contact_author_phone       86-512-65882865
_publ_section_title
;
Monomeric, Dimeric and Polymeric W/Cu/S Clusters Based on
[Et4N][Tp*W(μ3-S)3(CuBr)3] and Various Nitrogen Donor Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2808
_journal_page_last               2817
_journal_paper_doi               10.1021/ic8019342
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety
'C33 H40 B Br Cu3 N9 S3 W, C33 H38 B Br Cu3 N9 S3 W, 2(F6 P), C2 H3 N'
_chemical_formula_sum            'C68 H81 B2 Br2 Cu6 F12 N19 P2 S6 W2'
_chemical_formula_weight         2577.28
_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                108.40(3)
_cell_angle_beta                 100.25(3)
_cell_angle_gamma                112.32(3)
_cell_formula_units_Z            2
_cell_length_a                   16.328(3)
_cell_length_b                   17.671(4)
_cell_length_c                   18.614(4)
_cell_measurement_reflns_used    15418
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.3491
_cell_measurement_theta_min      3.0132
_cell_volume                     4435(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics    'Shelxl-97 (Sheldrick, 1997)'
_computing_publication_material  'Shelxl-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_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  0.0645
_diffrn_reflns_av_sigmaI/netI    0.0918
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            39265
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.147
_exptl_absorpt_correction_T_max  0.6271
_exptl_absorpt_correction_T_min  0.2326
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication.'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.93
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2516
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.283
_refine_diff_density_min         -2.165
_refine_diff_density_rms         0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1083
_refine_ls_number_reflns         15760
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0713
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0502P)²+35.6648P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1474
_refine_ls_wR_factor_ref         0.1600
_reflns_number_gt                12506
_reflns_number_total             15760
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8019342_si_002_7.cif
_cod_data_source_block           '[{Tp*W(m3-S)3Cu3(m3-Br)}2(bpe)3](PF6)2.MeCN'
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4301785
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 -0.45960(3) 0.41036(3) -0.21967(3) 0.02156(12) Uani 1 1 d . . .
W2 W 0.31668(3) 0.92763(3) 0.11312(3) 0.02271(13) Uani 1 1 d . . .
Cu1 Cu -0.31190(10) 0.57283(9) -0.13836(9) 0.0325(3) Uani 1 1 d . . .
Cu2 Cu -0.35852(10) 0.43616(10) -0.07721(8) 0.0324(3) Uani 1 1 d . . .
Cu3 Cu -0.28819(10) 0.42306(10) -0.20936(10) 0.0369(4) Uani 1 1 d . . .
Cu4 Cu 0.26753(11) 0.90052(10) 0.23487(9) 0.0360(4) Uani 1 1 d . . .
Cu5 Cu 0.45617(10) 0.95808(10) 0.23592(8) 0.0330(3) Uani 1 1 d . . .
Cu6 Cu 0.37532(11) 1.07863(10) 0.24748(9) 0.0370(4) Uani 1 1 d . . .
S1 S -0.4313(2) 0.51714(18) -0.09501(17) 0.0282(6) Uani 1 1 d . . .
S2 S -0.3547(2) 0.48814(19) -0.26883(17) 0.0293(6) Uani 1 1 d . . .
S3 S -0.4052(2) 0.31682(19) -0.19231(17) 0.0285(6) Uani 1 1 d . . .
S4 S 0.4632(2) 1.04956(19) 0.17300(17) 0.0298(6) Uani 1 1 d . . .
S5 S 0.3272(2) 0.82448(18) 0.16100(16) 0.0272(6) Uani 1 1 d . . .
S6 S 0.2244(2) 0.97668(19) 0.17364(18) 0.0304(6) Uani 1 1 d . . .
Br1 Br -0.17847(8) 0.53779(9) -0.05372(8) 0.0415(3) Uani 1 1 d . . .
Br2 Br 0.42236(11) 1.02514(9) 0.36656(7) 0.0493(4) Uani 1 1 d . . .
C1 C -0.7545(11) 0.1459(11) -0.5160(9) 0.075(5) Uani 1 1 d . . .
H1A H -0.7930 0.1087 -0.4948 0.113 Uiso 1 1 calc R . .
H1B H -0.7568 0.1085 -0.5674 0.113 Uiso 1 1 calc R . .
H1C H -0.7774 0.1869 -0.5223 0.113 Uiso 1 1 calc R . .
C2 C -0.6545(10) 0.1986(8) -0.4590(7) 0.047(4) Uani 1 1 d . . .
C3 C -0.5736(11) 0.1947(10) -0.4690(8) 0.057(4) Uani 1 1 d . . .
H3A H -0.5693 0.1579 -0.5150 0.069 Uiso 1 1 calc R . .
C4 C -0.5024(9) 0.2546(9) -0.3988(7) 0.043(3) Uani 1 1 d . . .
C5 C -0.4051(11) 0.2672(12) -0.3866(9) 0.070(5) Uani 1 1 d . . .
H5A H -0.3650 0.3120 -0.3332 0.104 Uiso 1 1 calc R . .
H5B H -0.3825 0.2866 -0.4251 0.104 Uiso 1 1 calc R . .
H5C H -0.4046 0.2112 -0.3935 0.104 Uiso 1 1 calc R . .
C6 C -0.7736(9) 0.3976(9) -0.4247(7) 0.044(3) Uani 1 1 d . . .
H6A H -0.7707 0.3566 -0.4712 0.066 Uiso 1 1 calc R . .
H6B H -0.7871 0.4409 -0.4379 0.066 Uiso 1 1 calc R . .
H6C H -0.8223 0.3646 -0.4079 0.066 Uiso 1 1 calc R . .
C7 C -0.6807(8) 0.4457(8) -0.3577(7) 0.032(3) Uani 1 1 d . . .
C8 C -0.6178(8) 0.5350(8) -0.3211(7) 0.032(3) Uani 1 1 d . . .
H8A H -0.6250 0.5813 -0.3301 0.039 Uiso 1 1 calc R . .
C9 C -0.5412(8) 0.5428(8) -0.2680(7) 0.030(3) Uani 1 1 d . . .
C10 C -0.4579(9) 0.6307(8) -0.2131(9) 0.051(4) Uani 1 1 d . . .
H10A H -0.4471 0.6369 -0.1587 0.076 Uiso 1 1 calc R . .
H10B H -0.4692 0.6788 -0.2176 0.076 Uiso 1 1 calc R . .
H10C H -0.4037 0.6333 -0.2276 0.076 Uiso 1 1 calc R . .
C11 C -0.8555(8) 0.1966(10) -0.2985(9) 0.057(4) Uani 1 1 d . . .
H11A H -0.8689 0.2359 -0.3186 0.085 Uiso 1 1 calc R . .
H11B H -0.8943 0.1812 -0.2670 0.085 Uiso 1 1 calc R . .
H11C H -0.8685 0.1427 -0.3429 0.085 Uiso 1 1 calc R . .
C12 C -0.7541(8) 0.2433(9) -0.2472(8) 0.041(3) Uani 1 1 d . . .
C13 C -0.7169(8) 0.2466(8) -0.1730(8) 0.037(3) Uani 1 1 d . . .
H13A H -0.7498 0.2199 -0.1443 0.045 Uiso 1 1 calc R . .
C14 C -0.6199(8) 0.2980(8) -0.1500(7) 0.033(3) Uani 1 1 d . . .
C15 C -0.5522(8) 0.3210(8) -0.0727(7) 0.037(3) Uani 1 1 d . . .
H15A H -0.5058 0.3021 -0.0828 0.056 Uiso 1 1 calc R . .
H15B H -0.5849 0.2909 -0.0440 0.056 Uiso 1 1 calc R . .
H15C H -0.5217 0.3850 -0.0411 0.056 Uiso 1 1 calc R . .
C16 C -0.1784(8) 0.7340(8) -0.1437(7) 0.031(3) Uani 1 1 d . . .
H16A H -0.2042 0.6993 -0.1990 0.037 Uiso 1 1 calc R . .
C17 C -0.1760(8) 0.7501(8) -0.0172(7) 0.035(3) Uani 1 1 d . . .
H17A H -0.1997 0.7268 0.0172 0.043 Uiso 1 1 calc R . .
C18 C -0.1044(8) 0.8178(8) -0.1160(7) 0.035(3) Uani 1 1 d . . .
H18A H -0.0813 0.8383 -0.1521 0.041 Uiso 1 1 calc R . .
C19 C -0.1008(9) 0.8362(8) 0.0155(7) 0.040(3) Uani 1 1 d . . .
H19A H -0.0751 0.8699 0.0710 0.048 Uiso 1 1 calc R . .
C20 C -0.0640(8) 0.8719(7) -0.0348(8) 0.032(3) Uani 1 1 d . . .
C21 C 0.0164(9) 0.9654(8) -0.0002(8) 0.043(3) Uani 1 1 d . . .
H21A H 0.0581 0.9669 -0.0315 0.051 Uiso 1 1 calc R . .
H21B H 0.0519 0.9809 0.0545 0.051 Uiso 1 1 calc R . .
C22 C -0.2635(10) 0.3919(9) 0.0353(8) 0.045(3) Uani 1 1 d . . .
H22A H -0.2639 0.3505 -0.0106 0.054 Uiso 1 1 calc R . .
C23 C -0.3182(8) 0.4885(9) 0.0936(7) 0.040(3) Uani 1 1 d . . .
H23A H -0.3568 0.5152 0.0880 0.048 Uiso 1 1 calc R . .
C24 C -0.2092(8) 0.4090(8) 0.1108(7) 0.037(3) Uani 1 1 d . . .
H24A H -0.1722 0.3804 0.1144 0.044 Uiso 1 1 calc R . .
C25 C -0.2669(9) 0.5081(9) 0.1709(7) 0.040(3) Uani 1 1 d . . .
H25A H -0.2703 0.5473 0.2159 0.048 Uiso 1 1 calc R . .
C26 C -0.2092(8) 0.4660(8) 0.1787(7) 0.033(3) Uani 1 1 d . . .
C27 C -0.1504(8) 0.4880(8) 0.2622(7) 0.035(3) Uani 1 1 d . . .
H27A H -0.1309 0.4420 0.2591 0.043 Uiso 1 1 calc R . .
H27B H -0.1889 0.4865 0.2963 0.043 Uiso 1 1 calc R . .
C28 C -0.1586(8) 0.4376(8) -0.2987(7) 0.035(3) Uani 1 1 d . . .
H28A H -0.1989 0.4506 -0.3288 0.042 Uiso 1 1 calc R . .
C29 C -0.1182(9) 0.4018(9) -0.1964(8) 0.045(3) Uani 1 1 d . . .
H29A H -0.1290 0.3906 -0.1525 0.054 Uiso 1 1 calc R . .
C30 C -0.0820(9) 0.4398(9) -0.3188(7) 0.041(3) Uani 1 1 d . . .
H30A H -0.0711 0.4548 -0.3611 0.049 Uiso 1 1 calc R . .
C31 C -0.0402(9) 0.4006(9) -0.2138(8) 0.047(3) Uani 1 1 d . . .
H31A H -0.0011 0.3869 -0.1832 0.056 Uiso 1 1 calc R . .
C32 C -0.0201(8) 0.4199(8) -0.2770(7) 0.034(3) Uani 1 1 d . . .
C33 C 0.0621(8) 0.4187(9) -0.3013(7) 0.038(3) Uani 1 1 d . . .
H33A H 0.0440 0.3969 -0.3594 0.045 Uiso 1 1 calc R . .
H33B H 0.0777 0.3766 -0.2867 0.045 Uiso 1 1 calc R . .
C34 C 0.3406(9) 0.7497(9) -0.1939(7) 0.045(3) Uani 1 1 d . . .
H34A H 0.2734 0.7135 -0.2148 0.068 Uiso 1 1 calc R . .
H34B H 0.3696 0.7119 -0.2097 0.068 Uiso 1 1 calc R . .
H34C H 0.3581 0.7943 -0.2150 0.068 Uiso 1 1 calc R . .
C35 C 0.3729(8) 0.7954(8) -0.1041(7) 0.034(3) Uani 1 1 d . . .
C36 C 0.4516(9) 0.8072(8) -0.0498(7) 0.038(3) Uani 1 1 d . . .
H36A H 0.4956 0.7889 -0.0623 0.046 Uiso 1 1 calc R . .
C37 C 0.4526(8) 0.8521(8) 0.0275(7) 0.030(3) Uani 1 1 d . . .
C38 C 0.5226(8) 0.8776(9) 0.1037(7) 0.042(3) Uani 1 1 d . . .
H38A H 0.5521 0.9418 0.1343 0.063 Uiso 1 1 calc R . .
H38B H 0.5694 0.8597 0.0929 0.063 Uiso 1 1 calc R . .
H38C H 0.4922 0.8481 0.1339 0.063 Uiso 1 1 calc R . .
C39 C 0.0385(9) 0.6999(10) -0.1959(8) 0.054(4) Uani 1 1 d . . .
H39A H 0.0395 0.7489 -0.2084 0.081 Uiso 1 1 calc R . .
H39B H -0.0252 0.6530 -0.2155 0.081 Uiso 1 1 calc R . .
H39C H 0.0755 0.6768 -0.2211 0.081 Uiso 1 1 calc R . .
C40 C 0.0779(8) 0.7325(8) -0.1076(7) 0.035(3) Uani 1 1 d . . .
C41 C 0.0319(8) 0.7030(8) -0.0577(7) 0.036(3) Uani 1 1 d . . .
H41A H -0.0295 0.6584 -0.0730 0.043 Uiso 1 1 calc R . .
C42 C 0.0976(8) 0.7544(8) 0.0198(7) 0.036(3) Uani 1 1 d . . .
C43 C 0.0789(9) 0.7490(10) 0.0935(8) 0.049(4) Uani 1 1 d . . .
H43A H 0.1274 0.7421 0.1241 0.073 Uiso 1 1 calc R . .
H43B H 0.0190 0.6981 0.0788 0.073 Uiso 1 1 calc R . .
H43C H 0.0783 0.8032 0.1255 0.073 Uiso 1 1 calc R . .
C44 C 0.2373(9) 0.9594(9) -0.1833(7) 0.045(3) Uani 1 1 d . . .
H44A H 0.2783 0.9349 -0.1979 0.067 Uiso 1 1 calc R . .
H44B H 0.2473 1.0086 -0.1982 0.067 Uiso 1 1 calc R . .
H44C H 0.1730 0.9134 -0.2108 0.067 Uiso 1 1 calc R . .
C45 C 0.2576(8) 0.9922(9) -0.0950(7) 0.035(3) Uani 1 1 d . . .
C46 C 0.2713(9) 1.0712(8) -0.0380(8) 0.041(3) Uani 1 1 d . . .
H46A H 0.2672 1.1185 -0.0474 0.050 Uiso 1 1 calc R . .
C47 C 0.2920(8) 1.0682(8) 0.0351(7) 0.032(3) Uani 1 1 d . . .
C48 C 0.3112(10) 1.1398(8) 0.1125(7) 0.044(3) Uani 1 1 d . . .
H48A H 0.3091 1.1899 0.1041 0.067 Uiso 1 1 calc R . .
H48B H 0.3725 1.1591 0.1483 0.067 Uiso 1 1 calc R . .
H48C H 0.2647 1.1170 0.1358 0.067 Uiso 1 1 calc R . .
C49 C 0.1384(8) 0.8958(9) 0.3199(7) 0.040(3) Uani 1 1 d . . .
H49A H 0.1222 0.9246 0.2902 0.048 Uiso 1 1 calc R . .
C50 C 0.2206(10) 0.8247(9) 0.3494(8) 0.044(3) Uani 1 1 d . . .
H50A H 0.2632 0.8031 0.3398 0.053 Uiso 1 1 calc R . .
C51 C 0.0988(8) 0.8878(8) 0.3786(7) 0.034(3) Uani 1 1 d . . .
H51A H 0.0568 0.9105 0.3868 0.040 Uiso 1 1 calc R . .
C52 C 0.1854(9) 0.8140(9) 0.4079(7) 0.040(3) Uani 1 1 d . . .
H52A H 0.2036 0.7853 0.4368 0.048 Uiso 1 1 calc R . .
C53 C 0.1213(7) 0.8462(8) 0.4252(7) 0.033(3) Uani 1 1 d . . .
C54 C 0.0819(8) 0.8416(9) 0.4908(7) 0.042(3) Uani 1 1 d . . .
H54A H 0.0891 0.7964 0.5063 0.051 Uiso 1 1 calc R . .
H54B H 0.0152 0.8231 0.4709 0.051 Uiso 1 1 calc R . .
C55 C 0.1306(9) 0.9325(9) 0.5649(7) 0.044(3) Uani 1 1 d . . .
H55A H 0.1290 0.9785 0.5477 0.053 Uiso 1 1 calc R . .
H55B H 0.0950 0.9289 0.6013 0.053 Uiso 1 1 calc R . .
C56 C 0.6484(9) 1.0694(9) 0.3335(8) 0.047(3) Uani 1 1 d . . .
H56A H 0.6312 1.1121 0.3273 0.057 Uiso 1 1 calc R . .
C57 C 0.6117(9) 0.9243(9) 0.3085(8) 0.044(3) Uani 1 1 d . . .
H57A H 0.5681 0.8635 0.2840 0.053 Uiso 1 1 calc R . .
C58 C 0.7401(9) 1.0994(9) 0.3785(8) 0.048(4) Uani 1 1 d . . .
H58A H 0.7828 1.1605 0.4015 0.057 Uiso 1 1 calc R . .
C59 C 0.7002(9) 0.9486(9) 0.3522(8) 0.045(3) Uani 1 1 d . . .
H59A H 0.7156 0.9045 0.3574 0.054 Uiso 1 1 calc R . .
C60 C 0.7683(8) 1.0381(8) 0.3894(7) 0.033(3) Uani 1 1 d . . .
C61 C 0.3496(10) 1.2337(8) 0.3341(8) 0.043(3) Uani 1 1 d . . .
H61A H 0.2874 1.1972 0.3001 0.051 Uiso 1 1 calc R . .
C62 C 0.4997(9) 1.2581(8) 0.3761(7) 0.039(3) Uani 1 1 d . . .
H62A H 0.5447 1.2385 0.3716 0.047 Uiso 1 1 calc R . .
C63 C 0.3728(10) 1.3178(9) 0.3926(9) 0.049(4) Uani 1 1 d . . .
H63A H 0.3268 1.3363 0.3957 0.059 Uiso 1 1 calc R . .
C64 C 0.5276(10) 1.3406(8) 0.4347(7) 0.041(3) Uani 1 1 d . . .
H64A H 0.5904 1.3755 0.4678 0.049 Uiso 1 1 calc R . .
C65 C 0.4640(10) 1.3739(8) 0.4462(7) 0.041(3) Uani 1 1 d . . .
C66 C 0.4923(13) 1.4636(10) 0.5166(9) 0.068(5) Uani 1 1 d . . .
C67 C 0.0436(12) 0.3411(13) 0.4014(10) 0.078(5) Uani 1 1 d . . .
H67A H -0.0032 0.3470 0.3676 0.118 Uiso 1 1 calc R . .
H67B H 0.0618 0.3826 0.4562 0.118 Uiso 1 1 calc R . .
H67C H 0.0182 0.2806 0.3973 0.118 Uiso 1 1 calc R . .
C68 C 0.1252(14) 0.3609(12) 0.3758(9) 0.067(5) Uani 1 1 d . . .
N1 N -0.6281(7) 0.2631(6) -0.3847(5) 0.031(2) Uani 1 1 d . . .
N2 N -0.5324(6) 0.2990(6) -0.3468(5) 0.028(2) Uani 1 1 d . . .
N3 N -0.6442(6) 0.4005(6) -0.3276(5) 0.026(2) Uani 1 1 d . . .
N4 N -0.5556(6) 0.4616(6) -0.2707(5) 0.027(2) Uani 1 1 d . . .
N5 N -0.6823(6) 0.2898(6) -0.2671(6) 0.029(2) Uani 1 1 d . . .
N6 N -0.5986(6) 0.3239(6) -0.2078(5) 0.027(2) Uani 1 1 d . . .
N7 N -0.2160(6) 0.6988(6) -0.0978(6) 0.030(2) Uani 1 1 d . . .
N8 N -0.3151(7) 0.4343(6) 0.0278(5) 0.032(2) Uani 1 1 d . . .
N9 N -0.1798(7) 0.4182(7) -0.2391(6) 0.037(2) Uani 1 1 d . . .
N10 N 0.3288(6) 0.8307(6) -0.0617(5) 0.029(2) Uani 1 1 d . . .
N11 N 0.3758(6) 0.8665(6) 0.0204(5) 0.028(2) Uani 1 1 d . . .
N12 N 0.1658(6) 0.7927(6) -0.0631(5) 0.027(2) Uani 1 1 d . . .
N13 N 0.1790(6) 0.8100(6) 0.0166(5) 0.027(2) Uani 1 1 d . . .
N14 N 0.2675(6) 0.9415(6) -0.0549(5) 0.028(2) Uani 1 1 d . . .
N15 N 0.2890(6) 0.9868(6) 0.0259(5) 0.026(2) Uani 1 1 d . . .
N16 N 0.1979(7) 0.8649(7) 0.3038(5) 0.034(2) Uani 1 1 d . . .
N17 N 0.5833(7) 0.9843(6) 0.2986(6) 0.034(2) Uani 1 1 d . . .
N18 N 0.4113(7) 1.2026(6) 0.3240(6) 0.035(2) Uani 1 1 d . . .
N19 N 0.1881(11) 0.3752(13) 0.3550(9) 0.091(5) Uani 1 1 d . . .
P1 P -0.0082(3) 0.9570(3) 0.7341(2) 0.0534(10) Uani 1 1 d . . .
P2 P 0.1900(3) 0.6354(2) 0.5640(2) 0.0435(9) Uani 1 1 d . . .
F1 F -0.1114(7) 0.8978(10) 0.7265(8) 0.125(5) Uani 1 1 d . . .
F2 F -0.0138(8) 1.0470(8) 0.7831(6) 0.110(4) Uani 1 1 d . . .
F3 F 0.0031(8) 0.8744(7) 0.6883(7) 0.095(3) Uani 1 1 d . . .
F4 F 0.0303(7) 0.9529(8) 0.8166(6) 0.093(3) Uani 1 1 d . . .
F5 F -0.0449(7) 0.9646(7) 0.6528(6) 0.085(3) Uani 1 1 d . . .
F6 F 0.0967(6) 1.0202(6) 0.7433(5) 0.069(2) Uani 1 1 d . . .
F7 F 0.1114(9) 0.5593(9) 0.5775(9) 0.126(4) Uani 1 1 d . . .
F8 F 0.2676(8) 0.7106(8) 0.5550(10) 0.134(5) Uani 1 1 d . . .
F9 F 0.1891(10) 0.5648(7) 0.4893(5) 0.112(5) Uani 1 1 d . . .
F10 F 0.2639(8) 0.6220(8) 0.6173(6) 0.106(4) Uani 1 1 d . . .
F11 F 0.1143(8) 0.6501(8) 0.5125(6) 0.097(4) Uani 1 1 d . . .
F12 F 0.1881(8) 0.7053(8) 0.6403(6) 0.100(4) Uani 1 1 d . . .
B1 B -0.6840(9) 0.3025(10) -0.3445(9) 0.038(3) Uani 1 1 d . . .
H1 H -0.7494 0.2707 -0.3809 0.045 Uiso 1 1 calc R . .
B2 B 0.2425(9) 0.8419(9) -0.0908(8) 0.034(3) Uani 1 1 d . . .
H2 H 0.2201 0.8175 -0.1497 0.041 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
F F 0.0171 0.0103 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 W1 S2 86.6(3) . . ?
N2 W1 S3 84.8(2) . . ?
S2 W1 S3 104.51(10) . . ?
N2 W1 N4 81.3(3) . . ?
S2 W1 N4 86.0(2) . . ?
S3 W1 N4 162.0(2) . . ?
N2 W1 N6 80.3(3) . . ?
S2 W1 N6 161.5(2) . . ?
S3 W1 N6 87.4(2) . . ?
N4 W1 N6 79.2(3) . . ?
N2 W1 S1 162.7(2) . . ?
S2 W1 S1 104.25(11) . . ?
S3 W1 S1 105.01(10) . . ?
N4 W1 S1 86.0(2) . . ?
N6 W1 S1 85.9(2) . . ?
N2 W1 Cu1 139.4(2) . . ?
S2 W1 Cu1 52.79(8) . . ?
S3 W1 Cu1 103.45(8) . . ?
N4 W1 Cu1 94.5(2) . . ?
N6 W1 Cu1 138.9(2) . . ?
S1 W1 Cu1 53.11(9) . . ?
N2 W1 Cu2 137.4(2) . . ?
S2 W1 Cu2 106.13(8) . . ?
S3 W1 Cu2 52.83(8) . . ?
N4 W1 Cu2 138.8(2) . . ?
N6 W1 Cu2 92.4(2) . . ?
S1 W1 Cu2 53.02(8) . . ?
Cu1 W1 Cu2 65.90(6) . . ?
N2 W1 Cu3 94.9(2) . . ?
S2 W1 Cu3 52.98(8) . . ?
S3 W1 Cu3 53.44(8) . . ?
N4 W1 Cu3 139.0(2) . . ?
N6 W1 Cu3 140.8(2) . . ?
S1 W1 Cu3 102.39(9) . . ?
Cu1 W1 Cu3 62.36(5) . . ?
Cu2 W1 Cu3 65.07(5) . . ?
N15 W2 S4 86.7(2) . . ?
N15 W2 N13 78.5(3) . . ?
S4 W2 N13 161.3(2) . . ?
N15 W2 S6 87.4(2) . . ?
S4 W2 S6 104.19(11) . . ?
N13 W2 S6 86.6(2) . . ?
N15 W2 N11 80.9(3) . . ?
S4 W2 N11 86.2(2) . . ?
N13 W2 N11 80.3(3) . . ?
S6 W2 N11 163.9(2) . . ?
N15 W2 S5 160.2(2) . . ?
S4 W2 S5 105.17(10) . . ?
N13 W2 S5 86.3(2) . . ?
S6 W2 S5 104.47(10) . . ?
N11 W2 S5 84.1(2) . . ?
N15 W2 Cu4 140.4(2) . . ?
S4 W2 Cu4 104.42(9) . . ?
N13 W2 Cu4 94.2(2) . . ?
S6 W2 Cu4 53.16(8) . . ?
N11 W2 Cu4 136.7(2) . . ?
S5 W2 Cu4 52.67(8) . . ?
N15 W2 Cu5 140.0(2) . . ?
S4 W2 Cu5 53.50(8) . . ?
N13 W2 Cu5 139.2(2) . . ?
S6 W2 Cu5 104.09(8) . . ?
N11 W2 Cu5 92.0(2) . . ?
S5 W2 Cu5 52.98(8) . . ?
Cu4 W2 Cu5 64.62(5) . . ?
N15 W2 Cu6 95.7(2) . . ?
S4 W2 Cu6 52.86(9) . . ?
N13 W2 Cu6 139.4(2) . . ?
S6 W2 Cu6 52.83(9) . . ?
N11 W2 Cu6 139.1(2) . . ?
S5 W2 Cu6 104.10(8) . . ?
Cu4 W2 Cu6 64.82(5) . . ?
Cu5 W2 Cu6 64.76(6) . . ?
N7 Cu1 S2 116.5(3) . . ?
N7 Cu1 S1 127.8(3) . . ?
S2 Cu1 S1 108.86(12) . . ?
N7 Cu1 W1 166.8(3) . . ?
S2 Cu1 W1 55.04(9) . . ?
S1 Cu1 W1 55.61(8) . . ?
N7 Cu1 Cu3 125.6(3) . . ?
S2 Cu1 Cu3 52.19(9) . . ?
S1 Cu1 Cu3 101.94(9) . . ?
W1 Cu1 Cu3 59.41(5) . . ?
N7 Cu1 Br1 89.4(3) . . ?
S2 Cu1 Br1 107.96(10) . . ?
S1 Cu1 Br1 100.26(9) . . ?
W1 Cu1 Br1 102.74(6) . . ?
Cu3 Cu1 Br1 58.10(6) . . ?
N7 Cu1 Cu2 135.8(3) . . ?
S2 Cu1 Cu2 100.71(9) . . ?
S1 Cu1 Cu2 49.84(8) . . ?
W1 Cu1 Cu2 57.13(5) . . ?
Cu3 Cu1 Cu2 61.07(5) . . ?
Br1 Cu1 Cu2 55.45(5) . . ?
N8 Cu2 S3 121.4(3) . . ?
N8 Cu2 S1 122.4(3) . . ?
S3 Cu2 S1 109.78(11) . . ?
N8 Cu2 W1 165.3(3) . . ?
S3 Cu2 W1 55.16(8) . . ?
S1 Cu2 W1 55.55(8) . . ?
N8 Cu2 Br1 87.3(3) . . ?
S3 Cu2 Br1 103.70(11) . . ?
S1 Cu2 Br1 105.56(10) . . ?
W1 Cu2 Br1 107.37(7) . . ?
N8 Cu2 Cu3 133.2(3) . . ?
S3 Cu2 Cu3 50.85(9) . . ?
S1 Cu2 Cu3 98.71(9) . . ?
W1 Cu2 Cu3 57.95(4) . . ?
Br1 Cu2 Cu3 58.67(6) . . ?
N8 Cu2 Cu1 135.0(3) . . ?
S3 Cu2 Cu1 98.16(9) . . ?
S1 Cu2 Cu1 49.87(8) . . ?
W1 Cu2 Cu1 56.97(5) . . ?
Br1 Cu2 Cu1 61.20(6) . . ?
Cu3 Cu2 Cu1 57.34(5) . . ?
N9 Cu3 S2 114.1(3) . . ?
N9 Cu3 S3 128.9(3) . . ?
S2 Cu3 S3 106.65(11) . . ?
N9 Cu3 W1 161.7(3) . . ?
S2 Cu3 W1 54.28(8) . . ?
S3 Cu3 W1 54.37(8) . . ?
N9 Cu3 Br1 92.3(3) . . ?
S2 Cu3 Br1 111.07(10) . . ?
S3 Cu3 Br1 100.88(10) . . ?
W1 Cu3 Br1 104.95(7) . . ?
N9 Cu3 Cu1 128.5(3) . . ?
S2 Cu3 Cu1 51.32(9) . . ?
S3 Cu3 Cu1 100.80(9) . . ?
W1 Cu3 Cu1 58.23(6) . . ?
Br1 Cu3 Cu1 62.19(6) . . ?
N9 Cu3 Cu2 140.7(3) . . ?
S2 Cu3 Cu2 100.48(9) . . ?
S3 Cu3 Cu2 49.62(9) . . ?
W1 Cu3 Cu2 56.98(5) . . ?
Br1 Cu3 Cu2 56.77(5) . . ?
Cu1 Cu3 Cu2 61.60(6) . . ?
N16 Cu4 S5 126.8(3) . . ?
N16 Cu4 S6 116.3(3) . . ?
S5 Cu4 S6 109.48(12) . . ?
N16 Cu4 W2 164.8(3) . . ?
S5 Cu4 W2 55.78(8) . . ?
S6 Cu4 W2 55.18(8) . . ?
N16 Cu4 Br2 90.5(3) . . ?
S5 Cu4 Br2 101.43(10) . . ?
S6 Cu4 Br2 106.63(10) . . ?
W2 Cu4 Br2 103.84(7) . . ?
N16 Cu4 Cu5 136.7(3) . . ?
S5 Cu4 Cu5 50.80(9) . . ?
S6 Cu4 Cu5 100.32(10) . . ?
W2 Cu4 Cu5 57.99(5) . . ?
Br2 Cu4 Cu5 55.68(6) . . ?
N16 Cu4 Cu6 128.4(3) . . ?
S5 Cu4 Cu6 101.26(10) . . ?
S6 Cu4 Cu6 50.46(9) . . ?
W2 Cu4 Cu6 58.33(5) . . ?
Br2 Cu4 Cu6 59.29(6) . . ?
Cu5 Cu4 Cu6 60.41(6) . . ?
N17 Cu5 S5 129.4(3) . . ?
N17 Cu5 S4 112.1(3) . . ?
S5 Cu5 S4 108.37(12) . . ?
N17 Cu5 Br2 91.9(3) . . ?
S5 Cu5 Br2 104.52(10) . . ?
S4 Cu5 Br2 106.55(10) . . ?
N17 Cu5 W2 159.3(3) . . ?
S5 Cu5 W2 55.31(8) . . ?
S4 Cu5 W2 54.46(8) . . ?
Br2 Cu5 W2 106.69(6) . . ?
N17 Cu5 Cu4 143.0(3) . . ?
S5 Cu5 Cu4 50.12(8) . . ?
S4 Cu5 Cu4 99.35(9) . . ?
Br2 Cu5 Cu4 59.71(7) . . ?
W2 Cu5 Cu4 57.40(5) . . ?
N17 Cu5 Cu6 128.7(3) . . ?
S5 Cu5 Cu6 100.51(9) . . ?
S4 Cu5 Cu6 50.21(9) . . ?
Br2 Cu5 Cu6 60.45(6) . . ?
W2 Cu5 Cu6 58.07(5) . . ?
Cu4 Cu5 Cu6 60.18(6) . . ?
N18 Cu6 S4 122.0(3) . . ?
N18 Cu6 S6 122.1(3) . . ?
S4 Cu6 S6 106.90(12) . . ?
N18 Cu6 W2 164.1(3) . . ?
S4 Cu6 W2 54.10(8) . . ?
S6 Cu6 W2 54.36(9) . . ?
N18 Cu6 Br2 94.4(3) . . ?
S4 Cu6 Br2 101.59(10) . . ?
S6 Cu6 Br2 104.75(10) . . ?
W2 Cu6 Br2 101.44(6) . . ?
N18 Cu6 Cu4 135.4(3) . . ?
S4 Cu6 Cu4 98.91(10) . . ?
S6 Cu6 Cu4 50.07(9) . . ?
W2 Cu6 Cu4 56.85(5) . . ?
Br2 Cu6 Cu4 57.69(6) . . ?
N18 Cu6 Cu5 134.9(3) . . ?
S4 Cu6 Cu5 50.48(8) . . ?
S6 Cu6 Cu5 99.15(9) . . ?
W2 Cu6 Cu5 57.17(5) . . ?
Br2 Cu6 Cu5 54.88(5) . . ?
Cu4 Cu6 Cu5 59.41(5) . . ?
Cu2 S1 Cu1 80.30(11) . . ?
Cu2 S1 W1 71.43(9) . . ?
Cu1 S1 W1 71.28(10) . . ?
Cu1 S2 Cu3 76.49(11) . . ?
Cu1 S2 W1 72.17(10) . . ?
Cu3 S2 W1 72.73(9) . . ?
Cu2 S3 Cu3 79.53(11) . . ?
Cu2 S3 W1 72.01(9) . . ?
Cu3 S3 W1 72.19(9) . . ?
Cu6 S4 Cu5 79.31(11) . . ?
Cu6 S4 W2 73.04(10) . . ?
Cu5 S4 W2 72.04(10) . . ?
Cu4 S5 Cu5 79.08(11) . . ?
Cu4 S5 W2 71.55(9) . . ?
Cu5 S5 W2 71.71(9) . . ?
Cu4 S6 Cu6 79.47(11) . . ?
Cu4 S6 W2 71.66(9) . . ?
Cu6 S6 W2 72.81(10) . . ?
Cu2 Br1 Cu3 64.56(6) . . ?
Cu2 Br1 Cu1 63.35(5) . . ?
Cu3 Br1 Cu1 59.70(5) . . ?
Cu5 Br2 Cu4 64.60(6) . . ?
Cu5 Br2 Cu6 64.67(5) . . ?
Cu4 Br2 Cu6 63.03(6) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 106.8(11) . . ?
N1 C2 C1 122.9(13) . . ?
C3 C2 C1 130.3(13) . . ?
C4 C3 C2 106.7(12) . . ?
C4 C3 H3A 126.6 . . ?
C2 C3 H3A 126.6 . . ?
N2 C4 C3 110.9(12) . . ?
N2 C4 C5 127.2(11) . . ?
C3 C4 C5 121.9(12) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C7 C8 108.8(10) . . ?
N3 C7 C6 121.9(11) . . ?
C8 C7 C6 129.2(10) . . ?
C7 C8 C9 106.0(10) . . ?
C7 C8 H8A 127.0 . . ?
C9 C8 H8A 127.0 . . ?
N4 C9 C8 110.6(10) . . ?
N4 C9 C10 126.2(10) . . ?
C8 C9 C10 123.1(10) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N5 C12 C13 107.8(10) . . ?
N5 C12 C11 124.6(11) . . ?
C13 C12 C11 127.5(12) . . ?
C12 C13 C14 105.8(10) . . ?
C12 C13 H13A 127.1 . . ?
C14 C13 H13A 127.1 . . ?
N6 C14 C13 109.8(10) . . ?
N6 C14 C15 126.0(10) . . ?
C13 C14 C15 124.2(11) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N7 C16 C18 124.6(11) . . ?
N7 C16 H16A 117.7 . . ?
C18 C16 H16A 117.7 . . ?
N7 C17 C19 122.2(11) . . ?
N7 C17 H17A 118.9 . . ?
C19 C17 H17A 118.9 . . ?
C16 C18 C20 120.0(11) . . ?
C16 C18 H18A 120.0 . . ?
C20 C18 H18A 120.0 . . ?
C17 C19 C20 119.7(11) . . ?
C17 C19 H19A 120.2 . . ?
C20 C19 H19A 120.2 . . ?
C18 C20 C19 117.0(10) . . ?
C18 C20 C21 122.9(11) . . ?
C19 C20 C21 120.2(11) . . ?
C20 C21 C21 112.2(13) . 2_575 ?
C20 C21 H21A 109.2 . . ?
C21 C21 H21A 109.2 2_575 . ?
C20 C21 H21B 109.2 . . ?
C21 C21 H21B 109.2 2_575 . ?
H21A C21 H21B 107.9 . . ?
N8 C22 C24 120.9(12) . . ?
N8 C22 H22A 119.5 . . ?
C24 C22 H22A 119.5 . . ?
N8 C23 C25 123.7(11) . . ?
N8 C23 H23A 118.1 . . ?
C25 C23 H23A 118.1 . . ?
C26 C24 C22 121.4(11) . . ?
C26 C24 H24A 119.3 . . ?
C22 C24 H24A 119.3 . . ?
C23 C25 C26 117.6(11) . . ?
C23 C25 H25A 121.2 . . ?
C26 C25 H25A 121.2 . . ?
C24 C26 C25 117.6(10) . . ?
C24 C26 C27 123.6(11) . . ?
C25 C26 C27 118.8(11) . . ?
C26 C27 C33 113.2(10) . 2_565 ?
C26 C27 H27A 108.9 . . ?
C33 C27 H27A 108.9 2_565 . ?
C26 C27 H27B 108.9 . . ?
C33 C27 H27B 108.9 2_565 . ?
H27A C27 H27B 107.7 . . ?
N9 C28 C30 124.4(11) . . ?
N9 C28 H28A 117.8 . . ?
C30 C28 H28A 117.8 . . ?
N9 C29 C31 123.9(12) . . ?
N9 C29 H29A 118.0 . . ?
C31 C29 H29A 118.0 . . ?
C28 C30 C32 120.5(12) . . ?
C28 C30 H30A 119.7 . . ?
C32 C30 H30A 119.7 . . ?
C29 C31 C32 119.7(12) . . ?
C29 C31 H31A 120.2 . . ?
C32 C31 H31A 120.2 . . ?
C31 C32 C30 116.0(11) . . ?
C31 C32 C33 123.5(11) . . ?
C30 C32 C33 120.5(11) . . ?
C32 C33 C27 113.6(10) . 2_565 ?
C32 C33 H33A 108.8 . . ?
C27 C33 H33A 108.8 2_565 . ?
C32 C33 H33B 108.8 . . ?
C27 C33 H33B 108.8 2_565 . ?
H33A C33 H33B 107.7 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N10 C35 C36 107.3(10) . . ?
N10 C35 C34 125.4(11) . . ?
C36 C35 C34 127.3(11) . . ?
C35 C36 C37 107.2(10) . . ?
C35 C36 H36A 126.4 . . ?
C37 C36 H36A 126.4 . . ?
N11 C37 C36 108.5(10) . . ?
N11 C37 C38 125.2(10) . . ?
C36 C37 C38 126.3(11) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N12 C40 C41 108.2(10) . . ?
N12 C40 C39 124.6(11) . . ?
C41 C40 C39 127.2(11) . . ?
C42 C41 C40 105.5(10) . . ?
C42 C41 H41A 127.2 . . ?
C40 C41 H41A 127.2 . . ?
N13 C42 C41 109.1(10) . . ?
N13 C42 C43 126.1(10) . . ?
C41 C42 C43 124.8(11) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C45 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 N14 106.2(10) . . ?
C46 C45 C44 131.9(12) . . ?
N14 C45 C44 121.9(11) . . ?
C47 C46 C45 107.9(11) . . ?
C47 C46 H46A 126.1 . . ?
C45 C46 H46A 126.1 . . ?
C46 C47 N15 110.1(10) . . ?
C46 C47 C48 125.5(11) . . ?
N15 C47 C48 124.3(10) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N16 C49 C51 123.6(11) . . ?
N16 C49 H49A 118.2 . . ?
C51 C49 H49A 118.2 . . ?
C52 C50 N16 124.2(12) . . ?
C52 C50 H50A 117.9 . . ?
N16 C50 H50A 117.9 . . ?
C49 C51 C53 120.6(11) . . ?
C49 C51 H51A 119.7 . . ?
C53 C51 H51A 119.7 . . ?
C50 C52 C53 120.1(11) . . ?
C50 C52 H52A 119.9 . . ?
C53 C52 H52A 119.9 . . ?
C51 C53 C52 115.3(11) . . ?
C51 C53 C54 120.3(11) . . ?
C52 C53 C54 124.4(11) . . ?
C53 C54 C55 112.1(11) . . ?
C53 C54 H54A 109.2 . . ?
C55 C54 H54A 109.2 . . ?
C53 C54 H54B 109.2 . . ?
C55 C54 H54B 109.2 . . ?
H54A C54 H54B 107.9 . . ?
C60 C55 C54 114.8(11) 2_676 . ?
C60 C55 H55A 108.6 2_676 . ?
C54 C55 H55A 108.6 . . ?
C60 C55 H55B 108.6 2_676 . ?
C54 C55 H55B 108.6 . . ?
H55A C55 H55B 107.5 . . ?
N17 C56 C58 124.4(12) . . ?
N17 C56 H56A 117.8 . . ?
C58 C56 H56A 117.8 . . ?
C59 C57 N17 123.3(12) . . ?
C59 C57 H57A 118.4 . . ?
N17 C57 H57A 118.4 . . ?
C56 C58 C60 119.5(12) . . ?
C56 C58 H58A 120.2 . . ?
C60 C58 H58A 120.2 . . ?
C57 C59 C60 120.9(12) . . ?
C57 C59 H59A 119.5 . . ?
C60 C59 H59A 119.6 . . ?
C59 C60 C58 116.1(11) . . ?
C59 C60 C55 122.5(11) . 2_676 ?
C58 C60 C55 121.3(12) . 2_676 ?
N18 C61 C63 123.9(13) . . ?
N18 C61 H61A 118.1 . . ?
C63 C61 H61A 118.1 . . ?
N18 C62 C64 124.5(12) . . ?
N18 C62 H62A 117.7 . . ?
C64 C62 H62A 117.7 . . ?
C65 C63 C61 120.4(12) . . ?
C65 C63 H63A 119.8 . . ?
C61 C63 H63A 119.8 . . ?
C62 C64 C65 121.1(12) . . ?
C62 C64 H64A 119.5 . . ?
C65 C64 H64A 119.4 . . ?
C63 C65 C64 115.0(11) . . ?
C63 C65 C66 123.0(13) . . ?
C64 C65 C66 121.9(13) . . ?
C65 C66 C66 108.0(15) . 2_686 ?
C68 C67 H67A 109.5 . . ?
C68 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C68 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N19 C68 C67 179(2) . . ?
C2 N1 N2 109.5(10) . . ?
C2 N1 B1 130.1(10) . . ?
N2 N1 B1 120.2(9) . . ?
C4 N2 N1 106.0(9) . . ?
C4 N2 W1 133.3(8) . . ?
N1 N2 W1 120.6(6) . . ?
C7 N3 N4 108.8(9) . . ?
C7 N3 B1 131.2(9) . . ?
N4 N3 B1 119.9(8) . . ?
C9 N4 N3 105.8(8) . . ?
C9 N4 W1 133.4(7) . . ?
N3 N4 W1 119.9(6) . . ?
C12 N5 N6 110.3(9) . . ?
C12 N5 B1 129.2(9) . . ?
N6 N5 B1 120.4(9) . . ?
C14 N6 N5 106.3(8) . . ?
C14 N6 W1 133.4(7) . . ?
N5 N6 W1 120.2(6) . . ?
C16 N7 C17 116.5(10) . . ?
C16 N7 Cu1 123.4(8) . . ?
C17 N7 Cu1 119.4(8) . . ?
C23 N8 C22 118.5(10) . . ?
C23 N8 Cu2 121.4(8) . . ?
C22 N8 Cu2 118.5(9) . . ?
C28 N9 C29 115.4(10) . . ?
C28 N9 Cu3 122.2(8) . . ?
C29 N9 Cu3 122.2(8) . . ?
C35 N10 N11 111.3(9) . . ?
C35 N10 B2 129.4(10) . . ?
N11 N10 B2 119.1(9) . . ?
C37 N11 N10 105.7(9) . . ?
C37 N11 W2 132.9(7) . . ?
N10 N11 W2 121.3(7) . . ?
C40 N12 N13 110.1(9) . . ?
C40 N12 B2 127.3(10) . . ?
N13 N12 B2 122.5(9) . . ?
C42 N13 N12 107.0(8) . . ?
C42 N13 W2 133.3(7) . . ?
N12 N13 W2 119.4(6) . . ?
N15 N14 C45 111.3(9) . . ?
N15 N14 B2 120.1(9) . . ?
C45 N14 B2 127.8(9) . . ?
N14 N15 C47 104.5(8) . . ?
N14 N15 W2 121.9(6) . . ?
C47 N15 W2 133.6(8) . . ?
C49 N16 C50 116.2(10) . . ?
C49 N16 Cu4 119.6(8) . . ?
C50 N16 Cu4 122.9(8) . . ?
C56 N17 C57 115.8(10) . . ?
C56 N17 Cu5 116.7(8) . . ?
C57 N17 Cu5 127.5(8) . . ?
C61 N18 C62 115.0(10) . . ?
C61 N18 Cu6 123.4(9) . . ?
C62 N18 Cu6 121.1(8) . . ?
F3 P1 F1 93.0(8) . . ?
F3 P1 F4 90.1(6) . . ?
F1 P1 F4 90.4(6) . . ?
F3 P1 F6 88.9(6) . . ?
F1 P1 F6 178.1(8) . . ?
F4 P1 F6 89.7(5) . . ?
F3 P1 F5 91.4(6) . . ?
F1 P1 F5 90.7(6) . . ?
F4 P1 F5 178.1(7) . . ?
F6 P1 F5 89.2(5) . . ?
F3 P1 F2 176.7(7) . . ?
F1 P1 F2 90.3(8) . . ?
F4 P1 F2 89.5(6) . . ?
F6 P1 F2 87.8(6) . . ?
F5 P1 F2 88.9(6) . . ?
F8 P2 F9 90.1(8) . . ?
F8 P2 F10 91.6(8) . . ?
F9 P2 F10 88.6(6) . . ?
F8 P2 F12 91.5(8) . . ?
F9 P2 F12 178.3(8) . . ?
F10 P2 F12 91.6(5) . . ?
F8 P2 F11 89.2(7) . . ?
F9 P2 F11 93.1(6) . . ?
F10 P2 F11 178.1(6) . . ?
F12 P2 F11 86.6(5) . . ?
F8 P2 F7 177.5(9) . . ?
F9 P2 F7 91.8(8) . . ?
F10 P2 F7 86.9(7) . . ?
F12 P2 F7 86.5(7) . . ?
F11 P2 F7 92.3(7) . . ?
N3 B1 N1 109.6(10) . . ?
N3 B1 N5 110.9(10) . . ?
N1 B1 N5 109.8(11) . . ?
N3 B1 H1 108.9 . . ?
N1 B1 H1 108.8 . . ?
N5 B1 H1 108.8 . . ?
N12 B2 N10 109.6(9) . . ?
N12 B2 N14 108.1(10) . . ?
N10 B2 N14 109.8(9) . . ?
N12 B2 H2 109.8 . . ?
N10 B2 H2 109.8 . . ?
N14 B2 H2 109.8 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 N2 2.273(9) . ?
W1 S2 2.285(3) . ?
W1 S3 2.295(3) . ?
W1 N4 2.297(8) . ?
W1 N6 2.301(9) . ?
W1 S1 2.313(3) . ?
W1 Cu1 2.655(2) . ?
W1 Cu2 2.6594(17) . ?
W1 Cu3 2.6881(15) . ?
W2 N15 2.259(8) . ?
W2 S4 2.286(3) . ?
W2 N13 2.294(9) . ?
W2 S6 2.296(3) . ?
W2 N11 2.299(9) . ?
W2 S5 2.314(3) . ?
W2 Cu4 2.6551(16) . ?
W2 Cu5 2.6725(18) . ?
W2 Cu6 2.699(2) . ?
Cu1 N7 1.961(9) . ?
Cu1 S2 2.221(3) . ?
Cu1 S1 2.242(3) . ?
Cu1 Cu3 2.766(2) . ?
Cu1 Br1 2.834(2) . ?
Cu1 Cu2 2.890(2) . ?
Cu2 N8 1.971(9) . ?
Cu2 S3 2.228(3) . ?
Cu2 S1 2.241(3) . ?
Cu2 Br1 2.664(2) . ?
Cu2 Cu3 2.876(2) . ?
Cu3 N9 1.970(10) . ?
Cu3 S2 2.248(3) . ?
Cu3 S3 2.268(3) . ?
Cu3 Br1 2.720(3) . ?
Cu4 N16 1.955(9) . ?
Cu4 S5 2.226(3) . ?
Cu4 S6 2.238(3) . ?
Cu4 Br2 2.722(3) . ?
Cu4 Cu5 2.848(2) . ?
Cu4 Cu6 2.870(2) . ?
Cu5 N17 1.988(10) . ?
Cu5 S5 2.247(3) . ?
Cu5 S4 2.258(3) . ?
Cu5 Br2 2.603(2) . ?
Cu5 Cu6 2.877(2) . ?
Cu6 N18 1.982(9) . ?
Cu6 S4 2.249(3) . ?
Cu6 S6 2.251(4) . ?
Cu6 Br2 2.769(2) . ?
C1 C2 1.505(19) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 N1 1.349(15) . ?
C2 C3 1.390(19) . ?
C3 C4 1.353(18) . ?
C3 H3A 0.9300 . ?
C4 N2 1.333(15) . ?
C4 C5 1.483(18) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.502(16) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 N3 1.354(13) . ?
C7 C8 1.360(16) . ?
C8 C9 1.380(15) . ?
C8 H8A 0.9300 . ?
C9 N4 1.345(13) . ?
C9 C10 1.484(17) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.496(16) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 N5 1.342(15) . ?
C12 C13 1.380(17) . ?
C13 C14 1.391(16) . ?
C13 H13A 0.9300 . ?
C14 N6 1.346(14) . ?
C14 C15 1.477(15) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 N7 1.314(14) . ?
C16 C18 1.361(16) . ?
C16 H16A 0.9300 . ?
C17 N7 1.357(15) . ?
C17 C19 1.387(16) . ?
C17 H17A 0.9300 . ?
C18 C20 1.374(16) . ?
C18 H18A 0.9300 . ?
C19 C20 1.386(17) . ?
C19 H19A 0.9300 . ?
C20 C21 1.500(16) . ?
C21 C21 1.51(2) 2_575 ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 N8 1.340(15) . ?
C22 C24 1.393(17) . ?
C22 H22A 0.9300 . ?
C23 N8 1.319(15) . ?
C23 C25 1.387(16) . ?
C23 H23A 0.9300 . ?
C24 C26 1.344(16) . ?
C24 H24A 0.9300 . ?
C25 C26 1.420(16) . ?
C25 H25A 0.9300 . ?
C26 C27 1.513(15) . ?
C27 C33 1.546(17) 2_565 ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 N9 1.325(14) . ?
C28 C30 1.358(16) . ?
C28 H28A 0.9300 . ?
C29 N9 1.345(15) . ?
C29 C31 1.375(17) . ?
C29 H29A 0.9300 . ?
C30 C32 1.384(16) . ?
C30 H30A 0.9300 . ?
C31 C32 1.384(17) . ?
C31 H31A 0.9300 . ?
C32 C33 1.495(16) . ?
C33 C27 1.546(17) 2_565 ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.496(15) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 N10 1.327(14) . ?
C35 C36 1.385(16) . ?
C36 C37 1.399(16) . ?
C36 H36A 0.9300 . ?
C37 N11 1.364(14) . ?
C37 C38 1.467(15) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C40 1.480(17) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 N12 1.318(14) . ?
C40 C41 1.398(17) . ?
C41 C42 1.392(16) . ?
C41 H41A 0.9300 . ?
C42 N13 1.345(14) . ?
C42 C43 1.482(17) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 C45 1.485(16) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C46 1.366(17) . ?
C45 N14 1.370(14) . ?
C46 C47 1.364(16) . ?
C46 H46A 0.9300 . ?
C47 N15 1.375(14) . ?
C47 C48 1.471(16) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 N16 1.316(14) . ?
C49 C51 1.382(16) . ?
C49 H49A 0.9300 . ?
C50 C52 1.349(17) . ?
C50 N16 1.353(15) . ?
C50 H50A 0.9300 . ?
C51 C53 1.387(16) . ?
C51 H51A 0.9300 . ?
C52 C53 1.407(17) . ?
C52 H52A 0.9300 . ?
C53 C54 1.487(17) . ?
C54 C55 1.535(18) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 C60 1.512(16) 2_676 ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 N17 1.318(16) . ?
C56 C58 1.377(17) . ?
C56 H56A 0.9300 . ?
C57 C59 1.350(17) . ?
C57 N17 1.356(15) . ?
C57 H57A 0.9300 . ?
C58 C60 1.383(17) . ?
C58 H58A 0.9300 . ?
C59 C60 1.384(17) . ?
C59 H59A 0.9300 . ?
C60 C55 1.512(16) 2_676 ?
C61 N18 1.333(15) . ?
C61 C63 1.392(17) . ?
C61 H61A 0.9300 . ?
C62 N18 1.346(15) . ?
C62 C64 1.355(16) . ?
C62 H62A 0.9300 . ?
C63 C65 1.386(19) . ?
C63 H63A 0.9300 . ?
C64 C65 1.392(18) . ?
C64 H64A 0.9300 . ?
C65 C66 1.536(18) . ?
C66 C66 1.55(3) 2_686 ?
C67 C68 1.45(2) . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 N19 1.13(2) . ?
N1 N2 1.382(12) . ?
N1 B1 1.508(17) . ?
N3 N4 1.387(11) . ?
N3 B1 1.500(17) . ?
N5 N6 1.367(11) . ?
N5 B1 1.523(17) . ?
N10 N11 1.389(12) . ?
N10 B2 1.525(16) . ?
N12 N13 1.373(12) . ?
N12 B2 1.509(17) . ?
N14 N15 1.365(12) . ?
N14 B2 1.525(17) . ?
P1 F3 1.538(10) . ?
P1 F1 1.561(11) . ?
P1 F4 1.587(9) . ?
P1 F6 1.591(9) . ?
P1 F5 1.591(10) . ?
P1 F2 1.610(11) . ?
P2 F8 1.529(11) . ?
P2 F9 1.541(9) . ?
P2 F10 1.561(9) . ?
P2 F12 1.577(10) . ?
P2 F11 1.578(9) . ?
P2 F7 1.591(13) . ?
B1 H1 0.9800 . ?
B2 H2 0.9800 . ?
