#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:50:16 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180198 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/94/7109446.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_7109446
loop_
_publ_author_name
'Mehdi El Sayed Moussa'
'Fabian Friess'
'Wenting Shen'
'Muriel Hissler'
'Regis Reau'
'Christophe Lescop'
_publ_section_title
;
 Syntheses of CuI polymetallic assemblies from reaction of ligands bearing
 the 2,5-bis(2-pyridyl)phosphole fragment with CuII precursors
;
_journal_name_full               Chem.Commun.
_journal_page_first              6158
_journal_paper_doi               10.1039/c3cc42955e
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C154 H126 Cl0 Cu8 F30 N12 O40 P6 S10 Se6'
_chemical_formula_sum            'C154 H126 Cl0 Cu8 F30 N12 O40 P6 S10 Se6'
_chemical_formula_weight         4843.17
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.916(2)
_cell_angle_beta                 104.980(2)
_cell_angle_gamma                112.985(2)
_cell_formula_units_Z            1
_cell_length_a                   16.945(1)
_cell_length_b                   18.478(1)
_cell_length_c                   20.154(1)
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      1.18
_cell_volume                     4984.7(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       none
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_sigmaI/netI    0.0886
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            46121
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    2.183
_exptl_absorpt_correction_T_max  0.8397
_exptl_absorpt_correction_T_min  0.5922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sheldrick,G.M.(2002).SADABS BrukerAXS Inc.'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2410
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.223
_refine_diff_density_min         -1.128
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1205
_refine_ls_number_reflns         22033
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1005
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0927P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1535
_refine_ls_wR_factor_ref         0.1710
_reflns_number_gt                13554
_reflns_number_total             22033
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc42955e.txt
_cod_data_source_block           revsq
_cod_original_cell_volume        4984.7(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7109446
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
Cu1 Cu 0.23305(5) 0.70055(4) 0.76136(4) 0.02432(16) Uani 1 1 d . . .
Cu2 Cu 0.31814(5) 0.73074(4) 0.54873(4) 0.02481(16) Uani 1 1 d . . .
Cu3 Cu 0.04175(5) 0.56798(4) 0.31538(4) 0.02605(16) Uani 1 1 d . . .
Cu10 Cu 0.10857(5) 0.15271(5) 0.90824(4) 0.03481(19) Uani 1 1 d . . .
Se1 Se 0.27524(5) 0.72014(4) 0.65287(4) 0.03624(17) Uani 1 1 d . . .
Se2 Se 0.16511(4) 0.60001(4) 0.43434(3) 0.02640(14) Uani 1 1 d . . .
Se3 Se 0.10676(4) 0.54348(3) 0.68577(3) 0.02148(13) Uani 1 1 d . . .
N1 N 0.1717(3) 0.7716(3) 0.7865(2) 0.0241(10) Uani 1 1 d . . .
N2 N 0.3386(3) 0.8426(3) 0.5401(2) 0.0222(10) Uani 1 1 d . . .
N11 N 0.4149(3) 0.6916(3) 0.5560(2) 0.0237(10) Uani 1 1 d . . .
N12 N 0.0548(3) 0.5108(3) 0.2190(2) 0.0214(9) Uani 1 1 d . . .
N21 N 0.0235(3) 0.6732(3) 0.3332(3) 0.0268(10) Uani 1 1 d . . .
N22 N 0.3557(3) 0.7206(3) 0.8308(2) 0.0216(9) Uani 1 1 d . . .
P1 P 0.24441(10) 0.82304(9) 0.66115(8) 0.0220(3) Uani 1 1 d . . .
P2 P 0.23207(9) 0.55567(9) 0.36832(7) 0.0183(3) Uani 1 1 d . . .
P3 P 0.19751(9) 0.50338(9) 0.73942(8) 0.0183(3) Uani 1 1 d . . .
C1 C 0.2623(4) 0.8864(3) 0.7568(3) 0.0217(11) Uani 1 1 d . . .
C2 C 0.3366(4) 0.9696(3) 0.7868(3) 0.0251(12) Uani 1 1 d . . .
C3 C 0.3805(5) 1.0392(4) 0.8681(3) 0.0387(15) Uani 1 1 d . . .
H3A H 0.4101 1.0206 0.9020 0.046 Uiso 1 1 calc R . .
H3B H 0.3303 1.0434 0.8806 0.046 Uiso 1 1 calc R . .
C4 C 0.4547(5) 1.1312(4) 0.8854(4) 0.0446(17) Uani 1 1 d . . .
H4A H 0.4231 1.1604 0.8684 0.053 Uiso 1 1 calc R . .
H4B H 0.4938 1.1665 0.9407 0.053 Uiso 1 1 calc R . .
C5 C 0.5169(4) 1.1250(4) 0.8448(3) 0.0360(14) Uani 1 1 d . . .
H5A H 0.5464 1.0935 0.8601 0.043 Uiso 1 1 calc R . .
H5B H 0.5669 1.1840 0.8598 0.043 Uiso 1 1 calc R . .
C6 C 0.4585(4) 1.0767(3) 0.7576(3) 0.0273(12) Uani 1 1 d . . .
H6A H 0.4349 1.1118 0.7419 0.033 Uiso 1 1 calc R . .
H6B H 0.4988 1.0702 0.7326 0.033 Uiso 1 1 calc R . .
C7 C 0.3749(4) 0.9858(3) 0.7310(3) 0.0210(11) Uani 1 1 d . . .
C8 C 0.3321(4) 0.9165(3) 0.6613(3) 0.0206(11) Uani 1 1 d . . .
C9 C 0.3459(4) 0.9149(3) 0.5909(3) 0.0206(11) Uani 1 1 d . . .
C10 C 0.3612(4) 0.9872(4) 0.5757(3) 0.0284(13) Uani 1 1 d . . .
H10 H 0.3627 1.0355 0.6097 0.034 Uiso 1 1 calc R . .
C11 C 0.3740(4) 0.9873(4) 0.5111(3) 0.0344(14) Uani 1 1 d . . .
H11 H 0.3852 1.0356 0.5015 0.041 Uiso 1 1 calc R . .
C12 C 0.3698(4) 0.9139(4) 0.4608(3) 0.0331(14) Uani 1 1 d . . .
H12 H 0.3796 0.9121 0.4171 0.040 Uiso 1 1 calc R . .
C13 C 0.3509(4) 0.8442(4) 0.4773(3) 0.0277(12) Uani 1 1 d . . .
H13 H 0.3461 0.7943 0.4425 0.033 Uiso 1 1 calc R . .
C14 C 0.1918(4) 0.8493(4) 0.7860(3) 0.0258(12) Uani 1 1 d . . .
C15 C 0.1452(4) 0.8927(4) 0.8069(3) 0.0339(14) Uani 1 1 d . . .
H15 H 0.1618 0.9468 0.8065 0.041 Uiso 1 1 calc R . .
C16 C 0.0743(5) 0.8565(4) 0.8281(4) 0.0393(15) Uani 1 1 d . . .
H16 H 0.0421 0.8850 0.8418 0.047 Uiso 1 1 calc R . .
C17 C 0.0527(4) 0.7772(4) 0.8282(4) 0.0395(16) Uani 1 1 d . . .
H17 H 0.0055 0.7507 0.8427 0.047 Uiso 1 1 calc R . .
C18 C 0.1010(4) 0.7372(4) 0.8069(3) 0.0301(13) Uani 1 1 d . . .
H18 H 0.0843 0.6826 0.8064 0.036 Uiso 1 1 calc R . .
C19 C 0.1268(4) 0.7853(4) 0.5937(3) 0.0285(13) Uani 1 1 d . . .
C20 C 0.1019(5) 0.8487(5) 0.5940(4) 0.0469(17) Uani 1 1 d . . .
H20 H 0.1458 0.9084 0.6270 0.056 Uiso 1 1 calc R . .
C21 C 0.0103(5) 0.8219(6) 0.5442(4) 0.057(2) Uani 1 1 d . . .
H21 H -0.0077 0.8634 0.5443 0.068 Uiso 1 1 calc R . .
C22 C -0.0522(5) 0.7345(6) 0.4956(4) 0.063(2) Uani 1 1 d . . .
H22 H -0.1125 0.7166 0.4609 0.076 Uiso 1 1 calc R . .
C23 C -0.0273(6) 0.6714(6) 0.4969(5) 0.076(3) Uani 1 1 d . . .
H23 H -0.0721 0.6117 0.4648 0.092 Uiso 1 1 calc R . .
C24 C 0.0631(4) 0.6963(5) 0.5453(4) 0.0453(18) Uani 1 1 d . . .
H24 H 0.0805 0.6543 0.5453 0.054 Uiso 1 1 calc R . .
OW2 O 0.0011(3) 0.0568(3) 0.9065(2) 0.0375(10) Uani 1 1 d . . .
C31 C 0.3597(3) 0.6247(3) 0.4166(3) 0.0190(10) Uani 1 1 d . . .
C32 C 0.3893(4) 0.6569(3) 0.3707(3) 0.0206(11) Uani 1 1 d . . .
C33 C 0.4910(4) 0.7248(4) 0.3940(4) 0.0360(14) Uani 1 1 d . . .
H33A H 0.5036 0.7829 0.4262 0.043 Uiso 1 1 calc R . .
H33B H 0.5334 0.7124 0.4248 0.043 Uiso 1 1 calc R . .
C34 C 0.5125(4) 0.7266(4) 0.3277(4) 0.0415(16) Uani 1 1 d . . .
H34A H 0.5147 0.6741 0.3021 0.050 Uiso 1 1 calc R . .
H34B H 0.5745 0.7779 0.3464 0.050 Uiso 1 1 calc R . .
C35 C 0.4384(4) 0.7305(4) 0.2702(4) 0.0363(15) Uani 1 1 d . . .
H35A H 0.4566 0.7355 0.2293 0.044 Uiso 1 1 calc R . .
H35B H 0.4357 0.7828 0.2960 0.044 Uiso 1 1 calc R . .
C36 C 0.3405(4) 0.6487(4) 0.2352(3) 0.0296(13) Uani 1 1 d . . .
H36A H 0.2935 0.6587 0.2067 0.035 Uiso 1 1 calc R . .
H36B H 0.3391 0.5990 0.1987 0.035 Uiso 1 1 calc R . .
C37 C 0.3136(4) 0.6249(3) 0.2941(3) 0.0203(11) Uani 1 1 d . . .
C38 C 0.2246(4) 0.5712(3) 0.2836(3) 0.0187(10) Uani 1 1 d . . .
C39 C 0.1351(4) 0.5203(3) 0.2112(3) 0.0184(10) Uani 1 1 d . . .
C40 C 0.1339(4) 0.4818(4) 0.1415(3) 0.0336(14) Uani 1 1 d . . .
H40 H 0.1898 0.4873 0.1389 0.040 Uiso 1 1 calc R . .
C41 C 0.0500(4) 0.4341(4) 0.0738(3) 0.0368(15) Uani 1 1 d . . .
H41 H 0.0489 0.4093 0.0256 0.044 Uiso 1 1 calc R . .
C42 C -0.0322(4) 0.4253(4) 0.0815(3) 0.0353(14) Uani 1 1 d . . .
H42 H -0.0901 0.3942 0.0381 0.042 Uiso 1 1 calc R . .
C43 C -0.0264(4) 0.4628(4) 0.1531(3) 0.0278(12) Uani 1 1 d . . .
H43 H -0.0823 0.4548 0.1572 0.033 Uiso 1 1 calc R . .
C44 C 0.4209(4) 0.6433(3) 0.4939(3) 0.0225(11) Uani 1 1 d . . .
C45 C 0.4847(4) 0.6137(4) 0.5014(4) 0.0367(15) Uani 1 1 d . . .
H45 H 0.4852 0.5778 0.4577 0.044 Uiso 1 1 calc R . .
C46 C 0.5482(5) 0.6382(5) 0.5750(4) 0.0425(16) Uani 1 1 d . . .
H46 H 0.5924 0.6199 0.5812 0.051 Uiso 1 1 calc R . .
C47 C 0.5442(5) 0.6892(5) 0.6374(4) 0.0415(16) Uani 1 1 d . . .
H47 H 0.5868 0.7080 0.6872 0.050 Uiso 1 1 calc R . .
C48 C 0.4759(4) 0.7126(4) 0.6255(3) 0.0327(14) Uani 1 1 d . . .
H48 H 0.4719 0.7451 0.6687 0.039 Uiso 1 1 calc R . .
C49 C 0.2008(4) 0.4420(3) 0.3422(3) 0.0258(12) Uani 1 1 d . . .
C50 C 0.1544(5) 0.3974(4) 0.3760(3) 0.0439(17) Uani 1 1 d . . .
H50 H 0.1342 0.4226 0.4104 0.053 Uiso 1 1 calc R . .
C51 C 0.1388(7) 0.3111(5) 0.3560(5) 0.072(3) Uani 1 1 d . . .
H51 H 0.1081 0.2793 0.3784 0.087 Uiso 1 1 calc R . .
OW6 O 0.0984(3) 0.0613(3) 0.8182(2) 0.0366(10) Uani 1 1 d . . .
C52 C 0.1669(6) 0.2730(5) 0.3056(5) 0.066(3) Uani 1 1 d . . .
H52 H 0.1554 0.2159 0.2931 0.079 Uiso 1 1 calc R . .
OW4 O 0.0055(3) 0.1724(3) 0.8309(3) 0.0411(11) Uani 1 1 d . . .
C53 C 0.2123(6) 0.3203(5) 0.2735(5) 0.059(2) Uani 1 1 d . . .
H53 H 0.2326 0.2950 0.2391 0.071 Uiso 1 1 calc R . .
C54 C 0.2289(5) 0.4040(4) 0.2906(4) 0.0449(17) Uani 1 1 d . . .
H54 H 0.2590 0.4347 0.2674 0.054 Uiso 1 1 calc R . .
C61 C 0.1396(4) 0.4209(3) 0.7666(3) 0.0222(11) Uani 1 1 d . . .
C62 C 0.1836(4) 0.4535(3) 0.8430(3) 0.0248(12) Uani 1 1 d . . .
C63 C 0.1486(5) 0.4083(4) 0.8901(3) 0.0360(14) Uani 1 1 d . . .
H63A H 0.0931 0.4110 0.8917 0.043 Uiso 1 1 calc R . .
H63B H 0.1293 0.3464 0.8641 0.043 Uiso 1 1 calc R . .
C64 C 0.2225(5) 0.4494(4) 0.9718(3) 0.0394(16) Uani 1 1 d . . .
H64A H 0.2694 0.4319 0.9710 0.047 Uiso 1 1 calc R . .
H64B H 0.1922 0.4271 1.0016 0.047 Uiso 1 1 calc R . .
C65 C 0.2721(5) 0.5497(4) 1.0109(4) 0.0404(16) Uani 1 1 d . . .
H65A H 0.2253 0.5678 1.0096 0.048 Uiso 1 1 calc R . .
H65B H 0.3147 0.5733 1.0645 0.048 Uiso 1 1 calc R . .
C66 C 0.3279(5) 0.5857(4) 0.9694(3) 0.0346(14) Uani 1 1 d . . .
H66A H 0.3541 0.6492 0.9917 0.042 Uiso 1 1 calc R . .
H66B H 0.3806 0.5753 0.9780 0.042 Uiso 1 1 calc R . .
C67 C 0.2693(4) 0.5450(3) 0.8836(3) 0.0223(11) Uani 1 1 d . . .
C69 C 0.3704(4) 0.6665(3) 0.8578(3) 0.0179(10) Uani 1 1 d . . .
C70 C 0.4609(4) 0.6873(4) 0.9035(3) 0.0251(12) Uani 1 1 d . . .
H70 H 0.4688 0.6476 0.9198 0.030 Uiso 1 1 calc R . .
C71 C 0.5380(4) 0.7664(4) 0.9242(3) 0.0313(13) Uani 1 1 d . . .
H71 H 0.5988 0.7812 0.9550 0.038 Uiso 1 1 calc R . .
C72 C 0.5248(4) 0.8234(4) 0.8992(3) 0.0324(14) Uani 1 1 d . . .
H72 H 0.5762 0.8779 0.9133 0.039 Uiso 1 1 calc R . .
C73 C 0.4330(4) 0.7986(3) 0.8524(3) 0.0271(12) Uani 1 1 d . . .
H73 H 0.4245 0.8375 0.8351 0.033 Uiso 1 1 calc R . .
C74 C 0.0559(4) 0.3315(4) 0.7102(3) 0.0257(12) Uani 1 1 d . . .
C75 C 0.0604(5) 0.2564(4) 0.7022(4) 0.0347(14) Uani 1 1 d . . .
H75 H 0.1156 0.2611 0.7325 0.042 Uiso 1 1 calc R . .
C76 C -0.0168(5) 0.1756(4) 0.6496(4) 0.0457(17) Uani 1 1 d . . .
H76 H -0.0153 0.1246 0.6451 0.055 Uiso 1 1 calc R . .
C77 C -0.0965(5) 0.1691(4) 0.6035(4) 0.0412(16) Uani 1 1 d . . .
H77 H -0.1488 0.1142 0.5661 0.049 Uiso 1 1 calc R . .
OW5 O 0.2272(3) 0.2441(3) 0.9185(3) 0.0512(13) Uani 1 1 d . . .
C780 C -0.0976(4) 0.2460(4) 0.6137(4) 0.0346(14) Uani 1 1 d . . .
H780 H -0.1519 0.2418 0.5825 0.042 Uiso 1 1 calc R . .
C79 C 0.2525(4) 0.4667(3) 0.6815(3) 0.0230(11) Uani 1 1 d . . .
C80 C 0.2695(4) 0.4998(4) 0.6304(3) 0.0301(13) Uani 1 1 d . . .
H80 H 0.2551 0.5427 0.6273 0.036 Uiso 1 1 calc R . .
C81 C 0.3084(4) 0.4684(5) 0.5836(4) 0.0451(17) Uani 1 1 d . . .
H81 H 0.3200 0.4905 0.5493 0.054 Uiso 1 1 calc R . .
C82 C 0.3297(4) 0.4048(5) 0.5882(4) 0.0477(18) Uani 1 1 d . . .
H82 H 0.3550 0.3834 0.5565 0.057 Uiso 1 1 calc R . .
C83 C 0.3136(5) 0.3734(5) 0.6391(4) 0.0485(18) Uani 1 1 d . . .
H83 H 0.3293 0.3314 0.6425 0.058 Uiso 1 1 calc R . .
C84 C 0.2746(4) 0.4026(4) 0.6857(4) 0.0381(15) Uani 1 1 d . . .
H84 H 0.2631 0.3798 0.7196 0.046 Uiso 1 1 calc R . .
OW3 O 0.1143(3) 0.2406(3) 0.9993(3) 0.0516(12) Uani 1 1 d . . .
C100 C 0.4325(5) 0.4201(5) 0.2121(4) 0.0493(18) Uani 1 1 d . . .
C200 C 0.2202(5) 0.1051(5) 0.1196(4) 0.0488(18) Uani 1 1 d . . .
C300 C 0.8045(7) 0.8916(5) 0.5757(6) 0.067(2) Uani 1 1 d . . .
C400 C 0.2139(5) 0.7892(4) 0.2384(4) 0.0406(16) Uani 1 1 d . . .
S10 S 0.36053(14) 0.41859(13) 0.12817(10) 0.0460(4) Uani 1 1 d . . .
S20 S 0.18928(11) 0.05316(10) 0.01731(9) 0.0310(3) Uani 1 1 d . . .
S30 S 0.83799(13) 0.92911(11) 0.67884(12) 0.0472(4) Uani 1 1 d . . .
S40 S 0.16032(11) 0.74737(10) 0.13346(9) 0.0331(3) Uani 1 1 d . . .
O10 O 0.3676(3) 0.3621(3) 0.0662(3) 0.0511(12) Uani 1 1 d . . .
O11 O 0.4080(6) 0.5091(4) 0.1437(4) 0.114(3) Uani 1 1 d . . .
O12 O 0.2708(4) 0.3890(5) 0.1275(3) 0.087(2) Uani 1 1 d . . .
O20 O 0.8491(4) 1.0152(3) 0.7056(3) 0.0653(16) Uani 1 1 d . . .
O21 O 0.9246(3) 0.9278(3) 0.7062(3) 0.0536(13) Uani 1 1 d . . .
O22 O 0.7574(4) 0.8620(3) 0.6787(3) 0.0619(15) Uani 1 1 d . . .
O30 O 0.2137(3) 0.1231(3) -0.0038(3) 0.0506(12) Uani 1 1 d . . .
O31 O 0.0877(3) -0.0082(3) -0.0153(2) 0.0357(10) Uani 1 1 d . . .
O32 O 0.2439(4) 0.0110(3) 0.0129(3) 0.0548(14) Uani 1 1 d . . .
O40 O 0.1997(4) 0.8248(3) 0.1235(3) 0.0489(12) Uani 1 1 d . . .
O41 O 0.0596(3) 0.7107(3) 0.1146(3) 0.0511(12) Uani 1 1 d . . .
O42 O 0.1870(3) 0.6834(3) 0.1056(2) 0.0465(12) Uani 1 1 d . . .
F100 F 0.5181(3) 0.4454(4) 0.2206(3) 0.107(2) Uani 1 1 d . . .
F101 F 0.3959(5) 0.3419(4) 0.2078(3) 0.119(3) Uani 1 1 d . . .
F102 F 0.4363(3) 0.4751(3) 0.2764(2) 0.0716(14) Uani 1 1 d . . .
F200 F 0.1681(4) 0.1399(4) 0.1325(3) 0.0890(17) Uani 1 1 d . . .
F201 F 0.3130(3) 0.1689(3) 0.1596(3) 0.0761(15) Uani 1 1 d . . .
F202 F 0.2064(3) 0.0459(3) 0.1465(2) 0.0708(14) Uani 1 1 d . . .
F300 F 0.8757(4) 0.9476(3) 0.5654(3) 0.0941(18) Uani 1 1 d . . .
F301 F 0.7922(4) 0.8131(3) 0.5420(3) 0.0859(16) Uani 1 1 d . . .
F302 F 0.7279(4) 0.8915(4) 0.5417(3) 0.104(2) Uani 1 1 d . . .
F400 F 0.3094(3) 0.8287(3) 0.2644(2) 0.0622(12) Uani 1 1 d . . .
F401 F 0.1951(3) 0.8479(2) 0.2735(2) 0.0449(9) Uani 1 1 d . . .
F402 F 0.1877(4) 0.7252(3) 0.2580(2) 0.0662(13) Uani 1 1 d . . .
C68 C 0.2871(3) 0.5821(3) 0.8371(3) 0.0174(10) Uani 1 1 d . . .
F500 F 0.8283(6) 0.8385(4) 0.3966(4) 0.131(3) Uani 1 1 d . A .
O52 O 0.6635(7) 0.7988(6) 0.2596(6) 0.153(4) Uani 1 1 d . . .
O51 O 0.7959(10) 0.8139(12) 0.2412(7) 0.268(9) Uani 1 1 d . . .
O50 O 0.7672(6) 0.9288(5) 0.2617(6) 0.179(5) Uani 1 1 d . . .
F502 F 0.9086(7) 0.9537(7) 0.3994(8) 0.256(7) Uani 1 1 d . A .
F501 F 0.7902(10) 0.9364(7) 0.4124(5) 0.231(6) Uani 1 1 d . A .
C501 C 0.8109 0.8903 0.3654 0.148(7) Uani 1 1 d . . .
S50 S 0.7673(4) 0.8683(4) 0.2896(3) 0.0310(11) Uani 0.50 1 d P A 1
S51 S 0.7385(5) 0.8395(5) 0.2549(4) 0.0641(19) Uani 0.50 1 d P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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'
O O 0.0106 0.0060 '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'
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
N1 Cu1 N22 126.95(18) . .
N1 Cu1 Se3 107.74(13) . .
N22 Cu1 Se3 113.67(13) . .
N1 Cu1 Se1 106.55(13) . .
N22 Cu1 Se1 99.32(12) . .
Se3 Cu1 Se1 97.75(3) . .
N11 Cu2 N2 123.20(18) . .
N11 Cu2 Se1 104.22(12) . .
N2 Cu2 Se1 113.59(12) . .
N11 Cu2 Se2 105.30(13) . .
N2 Cu2 Se2 108.59(12) . .
Se1 Cu2 Se2 99.03(4) . .
N12 Cu3 N21 119.48(18) . .
N12 Cu3 Se2 113.32(13) . .
N21 Cu3 Se2 109.38(14) . .
N12 Cu3 Se3 109.28(12) . 2_566
N21 Cu3 Se3 102.30(13) . 2_566
Se2 Cu3 Se3 100.86(4) . 2_566
OW5 Cu10 OW2 171.9(2) . .
OW5 Cu10 OW6 91.97(18) . .
OW2 Cu10 OW6 87.24(18) . .
OW5 Cu10 OW3 90.5(2) . .
OW2 Cu10 OW3 90.20(19) . .
OW6 Cu10 OW3 177.43(19) . .
OW5 Cu10 OW4 98.62(19) . .
OW2 Cu10 OW4 89.43(17) . .
OW6 Cu10 OW4 91.40(17) . .
OW3 Cu10 OW4 88.79(18) . .
P1 Se1 Cu2 89.49(4) . .
P1 Se1 Cu1 94.51(4) . .
Cu2 Se1 Cu1 175.99(3) . .
P2 Se2 Cu3 89.63(5) . .
P2 Se2 Cu2 95.91(5) . .
Cu3 Se2 Cu2 139.52(4) . .
P3 Se3 Cu1 91.71(5) . .
P3 Se3 Cu3 94.92(5) . 2_566
Cu1 Se3 Cu3 140.53(3) . 2_566
C14 N1 C18 115.8(5) . .
C14 N1 Cu1 128.4(4) . .
C18 N1 Cu1 115.8(4) . .
C13 N2 C9 117.8(5) . .
C13 N2 Cu2 114.1(4) . .
C9 N2 Cu2 128.0(3) . .
C48 N11 C44 117.0(5) . .
C48 N11 Cu2 119.3(4) . .
C44 N11 Cu2 123.7(4) . .
C43 N12 C39 116.3(4) . .
C43 N12 Cu3 114.9(3) . .
C39 N12 Cu3 128.5(4) . .
C780 N21 C74 117.6(5) 2_566 2_566
C780 N21 Cu3 118.2(4) 2_566 .
C74 N21 Cu3 123.9(4) 2_566 .
C69 N22 C73 117.0(5) . .
C69 N22 Cu1 128.3(4) . .
C73 N22 Cu1 114.7(4) . .
C8 P1 C1 93.1(2) . .
C8 P1 C19 111.5(2) . .
C1 P1 C19 109.0(3) . .
C8 P1 Se1 114.96(18) . .
C1 P1 Se1 112.48(17) . .
C19 P1 Se1 114.0(2) . .
C38 P2 C31 93.1(2) . .
C38 P2 C49 107.7(2) . .
C31 P2 C49 108.6(2) . .
C38 P2 Se2 119.09(17) . .
C31 P2 Se2 112.39(17) . .
C49 P2 Se2 113.80(19) . .
C61 P3 C79 109.6(2) . .
C61 P3 C68 93.6(2) . .
C79 P3 C68 109.4(2) . .
C61 P3 Se3 113.49(18) . .
C79 P3 Se3 112.97(19) . .
C68 P3 Se3 116.14(16) . .
C2 C1 C14 130.2(5) . .
C2 C1 P1 108.9(4) . .
C14 C1 P1 120.2(4) . .
C1 C2 C7 113.4(5) . .
C1 C2 C3 125.1(5) . .
C7 C2 C3 121.4(5) . .
C2 C3 C4 115.4(5) . .
C5 C4 C3 110.6(5) . .
C4 C5 C6 110.5(5) . .
C7 C6 C5 111.9(5) . .
C8 C7 C2 115.3(5) . .
C8 C7 C6 126.1(5) . .
C2 C7 C6 118.6(5) . .
C7 C8 C9 127.8(5) . .
C7 C8 P1 108.9(4) . .
C9 C8 P1 123.1(4) . .
N2 C9 C10 120.2(5) . .
N2 C9 C8 120.2(4) . .
C10 C9 C8 119.5(5) . .
C11 C10 C9 120.7(5) . .
C10 C11 C12 118.6(5) . .
C13 C12 C11 117.8(5) . .
N2 C13 C12 124.8(5) . .
N1 C14 C15 122.4(5) . .
N1 C14 C1 118.4(5) . .
C15 C14 C1 119.1(5) . .
C16 C15 C14 120.4(6) . .
C17 C16 C15 117.8(6) . .
C18 C17 C16 119.2(6) . .
N1 C18 C17 124.4(6) . .
C24 C19 C20 121.6(6) . .
C24 C19 P1 120.8(5) . .
C20 C19 P1 117.6(5) . .
C19 C20 C21 119.4(7) . .
C22 C21 C20 119.3(8) . .
C21 C22 C23 120.9(7) . .
C24 C23 C22 120.9(8) . .
C19 C24 C23 117.9(7) . .
C32 C31 C44 126.0(5) . .
C32 C31 P2 108.5(4) . .
C44 C31 P2 125.5(4) . .
C31 C32 C37 115.3(4) . .
C31 C32 C33 124.5(5) . .
C37 C32 C33 120.1(5) . .
C34 C33 C32 113.8(5) . .
C33 C34 C35 111.3(5) . .
C34 C35 C36 111.6(5) . .
C37 C36 C35 113.5(5) . .
C38 C37 C32 114.2(4) . .
C38 C37 C36 126.3(5) . .
C32 C37 C36 119.4(5) . .
C37 C38 C39 127.6(4) . .
C37 C38 P2 108.8(4) . .
C39 C38 P2 123.0(4) . .
C40 C39 N12 122.1(5) . .
C40 C39 C38 121.0(5) . .
N12 C39 C38 116.8(4) . .
C39 C40 C41 120.9(5) . .
C40 C41 C42 117.1(5) . .
C43 C42 C41 118.9(5) . .
N12 C43 C42 124.6(5) . .
N11 C44 C45 121.7(5) . .
N11 C44 C31 118.5(5) . .
C45 C44 C31 119.8(5) . .
C44 C45 C46 119.5(6) . .
C47 C46 C45 118.6(6) . .
C46 C47 C48 118.7(6) . .
N11 C48 C47 124.4(6) . .
C54 C49 C50 121.3(6) . .
C54 C49 P2 117.8(5) . .
C50 C49 P2 120.8(5) . .
C49 C50 C51 116.8(7) . .
C52 C51 C50 122.4(7) . .
C51 C52 C53 118.3(6) . .
C52 C53 C54 121.6(7) . .
C49 C54 C53 119.5(7) . .
C62 C61 C74 127.8(5) . .
C62 C61 P3 108.9(4) . .
C74 C61 P3 123.4(4) . .
C61 C62 C67 114.9(5) . .
C61 C62 C63 125.0(5) . .
C67 C62 C63 119.9(5) . .
C64 C63 C62 113.4(5) . .
C63 C64 C65 112.3(5) . .
C66 C65 C64 109.6(5) . .
C67 C66 C65 113.5(5) . .
C68 C67 C62 114.7(5) . .
C68 C67 C66 126.3(5) . .
C62 C67 C66 119.1(5) . .
N22 C69 C70 122.3(5) . .
N22 C69 C68 118.2(4) . .
C70 C69 C68 119.5(5) . .
C71 C70 C69 119.6(5) . .
C70 C71 C72 119.2(5) . .
C71 C72 C73 119.0(5) . .
N22 C73 C72 122.9(5) . .
N21 C74 C75 121.7(5) 2_566 .
N21 C74 C61 117.9(5) 2_566 .
C75 C74 C61 120.5(5) . .
C76 C75 C74 119.3(6) . .
C75 C76 C77 120.2(6) . .
C76 C77 C780 118.3(6) . .
N21 C780 C77 122.9(6) 2_566 .
C80 C79 C84 119.8(5) . .
C80 C79 P3 119.9(4) . .
C84 C79 P3 120.2(4) . .
C79 C80 C81 119.5(6) . .
C82 C81 C80 120.2(6) . .
C83 C82 C81 119.8(6) . .
C82 C83 C84 121.5(7) . .
C83 C84 C79 119.3(6) . .
F100 C100 F101 107.9(7) . .
F100 C100 F102 107.7(6) . .
F101 C100 F102 107.6(7) . .
F100 C100 S10 113.0(6) . .
F101 C100 S10 110.2(5) . .
F102 C100 S10 110.2(5) . .
F200 C200 F202 108.5(6) . .
F200 C200 F201 109.2(6) . .
F202 C200 F201 107.4(6) . .
F200 C200 S20 110.7(5) . .
F202 C200 S20 110.4(5) . .
F201 C200 S20 110.5(5) . .
F301 C300 F302 109.6(8) . .
F301 C300 F300 107.1(7) . .
F302 C300 F300 107.7(8) . .
F301 C300 S30 111.6(6) . .
F302 C300 S30 111.3(6) . .
F300 C300 S30 109.3(6) . .
F401 C400 F402 110.1(5) . .
F401 C400 F400 107.6(5) . .
F402 C400 F400 106.5(6) . .
F401 C400 S40 111.9(4) . .
F402 C400 S40 112.0(5) . .
F400 C400 S40 108.5(4) . .
O12 S10 O11 113.4(5) . .
O12 S10 O10 116.7(4) . .
O11 S10 O10 113.1(4) . .
O12 S10 C100 105.3(4) . .
O11 S10 C100 102.9(4) . .
O10 S10 C100 103.6(3) . .
O30 S20 O32 115.7(3) . .
O30 S20 O31 114.3(3) . .
O32 S20 O31 113.8(3) . .
O30 S20 C200 105.6(3) . .
O32 S20 C200 103.3(3) . .
O31 S20 C200 102.0(3) . .
O20 S30 O21 115.0(3) . .
O20 S30 O22 115.7(3) . .
O21 S30 O22 114.9(3) . .
O20 S30 C300 103.7(4) . .
O21 S30 C300 103.2(4) . .
O22 S30 C300 101.7(4) . .
O40 S40 O42 117.0(3) . .
O40 S40 O41 112.6(3) . .
O42 S40 O41 115.1(3) . .
O40 S40 C400 103.8(3) . .
O42 S40 C400 103.7(3) . .
O41 S40 C400 102.3(3) . .
C67 C68 C69 127.6(5) . .
C67 C68 P3 107.9(4) . .
C69 C68 P3 124.1(4) . .
S51 O52 S50 23.9(4) . .
S51 O51 S50 25.1(4) . .
S50 O50 S51 25.3(3) . .
F501 C501 S50 116.6(5) . .
F501 C501 F500 104.8(5) . .
S50 C501 F500 128.1(4) . .
F501 C501 F502 96.0(8) . .
S50 C501 F502 112.3(6) . .
F500 C501 F502 91.8(5) . .
F501 C501 S51 120.0(5) . .
S50 C501 S51 9.2(4) . .
F500 C501 S51 119.7(4) . .
F502 C501 S51 118.9(6) . .
C501 S50 O50 124.4(6) . .
C501 S50 O51 111.4(6) . .
O50 S50 O51 105.5(8) . .
C501 S50 O52 107.1(5) . .
O50 S50 O52 106.2(7) . .
O51 S50 O52 99.1(8) . .
O52 S51 O51 129.5(11) . .
O52 S51 O50 118.2(9) . .
O51 S51 O50 112.3(10) . .
O52 S51 C501 90.9(6) . .
O51 S51 C501 91.5(7) . .
O50 S51 C501 90.2(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 1.997(4) .
Cu1 N22 1.997(4) .
Cu1 Se3 2.4632(10) .
Cu1 Se1 2.5525(10) .
Cu2 N11 2.025(5) .
Cu2 N2 2.028(4) .
Cu2 Se1 2.4296(10) .
Cu2 Se2 2.5428(10) .
Cu3 N12 2.020(4) .
Cu3 N21 2.026(5) .
Cu3 Se2 2.4572(10) .
Cu3 Se3 2.5431(10) 2_566
Cu10 OW5 1.963(5) .
Cu10 OW2 1.966(4) .
Cu10 OW6 1.975(4) .
Cu10 OW3 1.992(5) .
Cu10 OW4 2.248(4) .
Se1 P1 2.1310(16) .
Se2 P2 2.1366(14) .
Se3 P3 2.1461(15) .
Se3 Cu3 2.5431(10) 2_566
N1 C14 1.345(7) .
N1 C18 1.351(7) .
N2 C13 1.343(7) .
N2 C9 1.346(6) .
N11 C48 1.335(7) .
N11 C44 1.351(7) .
N12 C43 1.349(7) .
N12 C39 1.360(6) .
N21 C780 1.345(7) 2_566
N21 C74 1.354(7) 2_566
N22 C69 1.349(6) .
N22 C73 1.352(7) .
P1 C8 1.784(5) .
P1 C1 1.792(5) .
P1 C19 1.799(6) .
P2 C38 1.798(5) .
P2 C31 1.801(5) .
P2 C49 1.809(5) .
P3 C61 1.792(5) .
P3 C79 1.806(5) .
P3 C68 1.807(5) .
C1 C2 1.356(7) .
C1 C14 1.489(7) .
C2 C7 1.485(7) .
C2 C3 1.489(8) .
C3 C4 1.527(8) .
C4 C5 1.508(9) .
C5 C6 1.520(8) .
C6 C7 1.520(7) .
C7 C8 1.334(7) .
C8 C9 1.490(7) .
C9 C10 1.403(7) .
C10 C11 1.373(8) .
C11 C12 1.383(8) .
C12 C13 1.366(8) .
C14 C15 1.379(8) .
C15 C16 1.373(9) .
C16 C17 1.366(9) .
C17 C18 1.365(8) .
C19 C24 1.380(8) .
C19 C20 1.392(9) .
C20 C21 1.396(9) .
C21 C22 1.358(11) .
C22 C23 1.392(13) .
C23 C24 1.383(11) .
C31 C32 1.344(7) .
C31 C44 1.476(7) .
C32 C37 1.483(7) .
C32 C33 1.515(7) .
C33 C34 1.479(8) .
C34 C35 1.516(8) .
C35 C36 1.522(8) .
C36 C37 1.502(7) .
C37 C38 1.357(7) .
C38 C39 1.486(7) .
C39 C40 1.356(7) .
C40 C41 1.392(8) .
C41 C42 1.392(8) .
C42 C43 1.353(8) .
C44 C45 1.386(8) .
C45 C46 1.394(8) .
C46 C47 1.355(9) .
C47 C48 1.378(9) .
C49 C54 1.367(8) .
C49 C50 1.370(8) .
C50 C51 1.412(10) .
C51 C52 1.351(12) .
C52 C53 1.360(12) .
C53 C54 1.368(9) .
C61 C62 1.332(7) .
C61 C74 1.487(8) .
C62 C67 1.502(7) .
C62 C63 1.531(7) .
C63 C64 1.509(9) .
C64 C65 1.518(8) .
C65 C66 1.515(8) .
C66 C67 1.506(8) .
C67 C68 1.349(7) .
C69 C70 1.392(7) .
C69 C68 1.474(7) .
C70 C71 1.367(8) .
C71 C72 1.366(8) .
C72 C73 1.392(8) .
C74 N21 1.354(7) 2_566
C74 C75 1.382(7) .
C75 C76 1.360(9) .
C76 C77 1.363(10) .
C77 C780 1.380(9) .
C780 N21 1.345(7) 2_566
C79 C80 1.387(8) .
C79 C84 1.393(8) .
C80 C81 1.394(8) .
C81 C82 1.379(10) .
C82 C83 1.361(10) .
C83 C84 1.378(9) .
C100 F100 1.281(8) .
C100 F101 1.293(9) .
C100 F102 1.347(8) .
C100 S10 1.797(8) .
C200 F200 1.311(8) .
C200 F202 1.334(9) .
C200 F201 1.350(8) .
C200 S20 1.809(7) .
C300 F301 1.301(9) .
C300 F302 1.302(10) .
C300 F300 1.362(10) .
C300 S30 1.822(10) .
C400 F401 1.301(7) .
C400 F402 1.311(7) .
C400 F400 1.354(8) .
C400 S40 1.831(6) .
S10 O12 1.395(6) .
S10 O11 1.429(6) .
S10 O10 1.427(5) .
S20 O30 1.426(4) .
S20 O32 1.427(5) .
S20 O31 1.454(4) .
S30 O20 1.429(5) .
S30 O21 1.440(5) .
S30 O22 1.440(5) .
S40 O40 1.426(5) .
S40 O42 1.434(4) .
S40 O41 1.456(5) .
F500 C501 1.378(5) .
O52 S51 1.244(10) .
O52 S50 1.522(10) .
O51 S51 1.290(10) .
O51 S50 1.489(11) .
O50 S50 1.398(10) .
O50 S51 1.476(10) .
F502 C501 1.410(10) .
F501 C501 1.287(8) .
C501 S50 1.356(5) .
C501 S51 1.934(7) .
