#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:03:15 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179738 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/34/7003405.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_7003405
loop_
_publ_author_name
'Zell, Thomas'
'Shi, Weifeng'
'Langer, Robert'
'Ponikiewski, Lukasz'
'Rothenberger, Alexander'
_publ_section_title
;
 Reactivity of a heterocyclic As--Se compound with metal salts:
 syntheses and structures of the first copper complexes and of new
 alkali metal salts containing As--Se anions
;
_journal_issue                   7
_journal_name_full               'Dalton Transactions'
_journal_page_first              932
_journal_page_last               937
_journal_paper_doi               10.1039/b715947a
_journal_year                    2008
_chemical_formula_sum            'C108 H104 As4 Cu4 O3 P4 Se4'
_chemical_formula_weight         2443.47
_chemical_name_systematic
;
?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.85(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.736(5)
_cell_length_b                   15.659(3)
_cell_length_c                   26.355(5)
_cell_measurement_reflns_used    2591
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.14
_cell_measurement_theta_min      1.4
_cell_volume                     9820(4)
_computing_cell_refinement       'stoe x-area'
_computing_data_collection       'stoe x-area'
_computing_data_reduction        'stoe x-area'
_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      150(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'stoe ipds 2'
_diffrn_measurement_method       rotation
_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  0.2432
_diffrn_reflns_av_sigmaI/netI    0.2910
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            53681
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    3.792
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4880
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.895
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     857
_refine_ls_number_reflns         17285
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      0.950
_refine_ls_R_factor_all          0.2359
_refine_ls_R_factor_gt           0.1077
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0392P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1682
_refine_ls_wR_factor_ref         0.2131
_reflns_number_gt                6831
_reflns_number_total             17285
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b715947a.txt
_cod_data_source_block           2
_cod_original_cell_volume        9820(3)
_cod_original_sg_symbol_H-M      P2/n
_cod_database_code               7003405
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'
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
As1 As 0.38036(8) -0.06519(12) 0.40997(7) 0.0369(5) Uani 1 1 d . . .
As2 As 0.44302(8) 0.05716(11) 0.43675(7) 0.0342(5) Uani 1 1 d . . .
As3 As 0.49996(8) 0.38655(11) 0.03970(7) 0.0328(4) Uani 1 1 d . . .
As4 As 0.57596(9) 0.41773(12) 0.12009(8) 0.0406(5) Uani 1 1 d . . .
Se1 Se 0.41633(8) -0.14123(12) 0.48930(8) 0.0372(5) Uani 1 1 d . . .
Se2 Se 0.42299(8) 0.10632(11) 0.51411(7) 0.0352(4) Uani 1 1 d . . .
Se3 Se 0.42694(8) 0.47403(11) 0.05143(8) 0.0348(5) Uani 1 1 d . . .
Se4 Se 0.57821(8) 0.56582(12) 0.10335(8) 0.0409(5) Uani 1 1 d . . .
Cu1 Cu 0.49154(10) -0.18252(14) 0.45398(9) 0.0377(6) Uani 1 1 d . . .
Cu2 Cu 0.54195(10) 0.02862(14) 0.44436(9) 0.0380(6) Uani 1 1 d . . .
Cu3 Cu 0.37482(9) 0.47021(14) -0.03820(9) 0.0396(6) Uani 1 1 d . . .
Cu4 Cu 0.51816(9) 0.39843(13) -0.04809(9) 0.0338(5) Uani 1 1 d . . .
P1 P 0.4934(2) -0.2961(3) 0.4040(2) 0.0357(12) Uani 1 1 d . . .
P2 P 0.5644(2) 0.0566(3) 0.36918(19) 0.0367(12) Uani 1 1 d . . .
P3 P 0.2826(2) 0.4785(3) -0.0515(2) 0.0416(13) Uani 1 1 d . . .
P4 P 0.5495(2) 0.2750(3) -0.07228(19) 0.0340(12) Uani 1 1 d . . .
C1 C 0.4276(4) -0.3488(6) 0.3664(4) 0.030(4) Uani 1 1 d G . .
C2 C 0.3771(5) -0.3063(5) 0.3612(5) 0.041(5) Uani 1 1 d G . .
H2A H 0.3770 -0.2506 0.3755 0.050 Uiso 1 1 calc R . .
C3 C 0.3267(4) -0.3454(7) 0.3352(5) 0.051(5) Uani 1 1 d G . .
H3A H 0.2921 -0.3164 0.3316 0.062 Uiso 1 1 calc R . .
C4 C 0.3268(4) -0.4269(7) 0.3144(4) 0.052(6) Uani 1 1 d G . .
H4A H 0.2924 -0.4536 0.2966 0.062 Uiso 1 1 calc R . .
C5 C 0.3774(5) -0.4694(6) 0.3196(4) 0.039(5) Uani 1 1 d G . .
H5A H 0.3775 -0.5251 0.3053 0.047 Uiso 1 1 calc R . .
C6 C 0.4278(4) -0.4303(7) 0.3456(4) 0.046(5) Uani 1 1 d G . .
H6A H 0.4624 -0.4594 0.3491 0.055 Uiso 1 1 calc R . .
C7 C 0.5329(5) -0.2814(7) 0.3548(4) 0.028(4) Uani 1 1 d G . .
C8 C 0.5881(5) -0.2532(8) 0.3729(3) 0.048(5) Uani 1 1 d G . .
H8A H 0.6053 -0.2485 0.4097 0.057 Uiso 1 1 calc R . .
C9 C 0.6181(4) -0.2319(8) 0.3371(5) 0.052(6) Uani 1 1 d G . .
H9A H 0.6558 -0.2127 0.3495 0.063 Uiso 1 1 calc R . .
C10 C 0.5929(5) -0.2388(8) 0.2833(5) 0.055(6) Uani 1 1 d G . .
H10A H 0.6134 -0.2243 0.2589 0.066 Uiso 1 1 calc R . .
C11 C 0.5377(5) -0.2670(8) 0.2652(3) 0.040(5) Uani 1 1 d G . .
H11A H 0.5205 -0.2717 0.2283 0.048 Uiso 1 1 calc R . .
C12 C 0.5077(4) -0.2883(7) 0.3009(4) 0.042(5) Uani 1 1 d G . .
H12A H 0.4699 -0.3075 0.2885 0.051 Uiso 1 1 calc R . .
C13 C 0.5333(5) -0.3793(6) 0.4468(4) 0.036(4) Uani 1 1 d G . .
C14 C 0.5643(5) -0.4418(8) 0.4299(4) 0.044(5) Uani 1 1 d G . .
H14A H 0.5658 -0.4426 0.3942 0.053 Uiso 1 1 calc R . .
C15 C 0.5932(5) -0.5031(7) 0.4651(6) 0.062(7) Uani 1 1 d G . .
H15A H 0.6144 -0.5459 0.4535 0.075 Uiso 1 1 calc R . .
C16 C 0.5910(5) -0.5020(7) 0.5172(5) 0.054(6) Uani 1 1 d G . .
H16A H 0.6107 -0.5439 0.5413 0.065 Uiso 1 1 calc R . .
C17 C 0.5600(5) -0.4395(8) 0.5341(4) 0.045(5) Uani 1 1 d G . .
H17A H 0.5585 -0.4387 0.5698 0.054 Uiso 1 1 calc R . .
C18 C 0.5311(5) -0.3781(6) 0.4989(4) 0.038(5) Uani 1 1 d G . .
H18A H 0.5099 -0.3354 0.5105 0.046 Uiso 1 1 calc R . .
C19 C 0.5763(6) 0.1716(6) 0.3615(6) 0.049(5) Uani 1 1 d G . .
C20 C 0.5410(5) 0.2272(8) 0.3785(5) 0.052(6) Uani 1 1 d G . .
H20A H 0.5130 0.2053 0.3934 0.063 Uiso 1 1 calc R . .
C21 C 0.5468(6) 0.3149(7) 0.3736(6) 0.055(6) Uani 1 1 d G . .
H21A H 0.5227 0.3529 0.3852 0.066 Uiso 1 1 calc R . .
C22 C 0.5878(7) 0.3470(6) 0.3518(6) 0.064(7) Uani 1 1 d G . .
H22A H 0.5918 0.4069 0.3485 0.077 Uiso 1 1 calc R . .
C23 C 0.6231(6) 0.2914(9) 0.3349(6) 0.070(7) Uani 1 1 d G . .
H23A H 0.6511 0.3133 0.3200 0.084 Uiso 1 1 calc R . .
C24 C 0.6173(6) 0.2037(9) 0.3397(6) 0.054(6) Uani 1 1 d G . .
H24A H 0.6414 0.1657 0.3281 0.065 Uiso 1 1 calc R . .
C25 C 0.6304(4) 0.0102(7) 0.3633(5) 0.035(5) Uani 1 1 d G . .
C26 C 0.6744(5) 0.0042(9) 0.4091(4) 0.054(6) Uani 1 1 d G . .
H26A H 0.6691 0.0216 0.4419 0.065 Uiso 1 1 calc R . .
C27 C 0.7263(5) -0.0272(9) 0.4067(5) 0.071(7) Uani 1 1 d G . .
H27A H 0.7564 -0.0313 0.4380 0.085 Uiso 1 1 calc R . .
C28 C 0.7340(4) -0.0526(8) 0.3587(6) 0.067(8) Uani 1 1 d G . .
H28A H 0.7695 -0.0740 0.3571 0.080 Uiso 1 1 calc R . .
C29 C 0.6900(6) -0.0466(8) 0.3129(5) 0.057(6) Uani 1 1 d G . .
H29A H 0.6953 -0.0640 0.2801 0.068 Uiso 1 1 calc R . .
C30 C 0.6381(5) -0.0152(8) 0.3153(4) 0.036(5) Uani 1 1 d G . .
H30A H 0.6080 -0.0111 0.2840 0.043 Uiso 1 1 calc R . .
C31 C 0.5138(4) 0.0274(7) 0.3070(4) 0.035(4) Uani 1 1 d G . .
C32 C 0.4975(5) 0.0839(6) 0.2649(5) 0.047(5) Uani 1 1 d G . .
H32A H 0.5149 0.1383 0.2668 0.057 Uiso 1 1 calc R . .
C33 C 0.4558(6) 0.0607(8) 0.2200(4) 0.061(6) Uani 1 1 d G . .
H33A H 0.4446 0.0994 0.1912 0.073 Uiso 1 1 calc R . .
C34 C 0.4303(5) -0.0189(9) 0.2171(4) 0.057(6) Uani 1 1 d G . .
H34A H 0.4018 -0.0347 0.1864 0.069 Uiso 1 1 calc R . .
C35 C 0.4466(5) -0.0754(7) 0.2592(5) 0.046(5) Uani 1 1 d G . .
H35A H 0.4292 -0.1299 0.2573 0.055 Uiso 1 1 calc R . .
C36 C 0.4883(5) -0.0523(7) 0.3041(4) 0.044(5) Uani 1 1 d G . .
H36A H 0.4995 -0.0909 0.3329 0.053 Uiso 1 1 calc R . .
C37 C 0.4054(6) 0.1419(6) 0.3832(4) 0.042(5) Uani 1 1 d G . .
C38 C 0.3947(6) 0.1207(6) 0.3301(5) 0.042(5) Uani 1 1 d G . .
H38A H 0.4016 0.0643 0.3202 0.050 Uiso 1 1 calc R . .
C39 C 0.3738(6) 0.1820(7) 0.2916(4) 0.061(7) Uani 1 1 d G . .
H39A H 0.3664 0.1675 0.2554 0.074 Uiso 1 1 calc R . .
C40 C 0.3636(7) 0.2645(7) 0.3062(4) 0.065(7) Uani 1 1 d G . .
H40A H 0.3494 0.3064 0.2799 0.078 Uiso 1 1 calc R . .
C41 C 0.3744(6) 0.2857(6) 0.3592(5) 0.061(7) Uani 1 1 d G . .
H41A H 0.3675 0.3421 0.3692 0.074 Uiso 1 1 calc R . .
C42 C 0.3953(6) 0.2244(7) 0.3977(4) 0.060(6) Uani 1 1 d G . .
H42A H 0.4026 0.2389 0.4340 0.072 Uiso 1 1 calc R . .
C43 C 0.3076(4) -0.0261(8) 0.4199(5) 0.050(6) Uani 1 1 d G . .
C44 C 0.2781(5) 0.0390(7) 0.3884(5) 0.053(6) Uani 1 1 d G . .
H44A H 0.2955 0.0710 0.3665 0.064 Uiso 1 1 calc R . .
C45 C 0.2232(5) 0.0572(8) 0.3888(5) 0.067(7) Uani 1 1 d G . .
H45A H 0.2031 0.1017 0.3672 0.080 Uiso 1 1 calc R . .
C46 C 0.1978(4) 0.0104(9) 0.4207(6) 0.064(7) Uani 1 1 d G . .
H46A H 0.1603 0.0228 0.4210 0.077 Uiso 1 1 calc R . .
C47 C 0.2273(5) -0.0547(8) 0.4523(5) 0.058(6) Uani 1 1 d G . .
H47A H 0.2100 -0.0867 0.4742 0.070 Uiso 1 1 calc R . .
C48 C 0.2822(5) -0.0729(7) 0.4519(5) 0.044(5) Uani 1 1 d G . .
H48A H 0.3024 -0.1174 0.4735 0.052 Uiso 1 1 calc R . .
C49 C 0.2599(5) 0.3775(7) -0.0282(5) 0.037(5) Uani 1 1 d G . .
C50 C 0.2867(5) 0.3041(9) -0.0384(6) 0.058(6) Uani 1 1 d G . .
H50A H 0.3164 0.3083 -0.0547 0.070 Uiso 1 1 calc R . .
C51 C 0.2701(7) 0.2246(7) -0.0246(7) 0.100(10) Uani 1 1 d G . .
H51A H 0.2885 0.1744 -0.0316 0.120 Uiso 1 1 calc R . .
C52 C 0.2267(7) 0.2185(7) -0.0007(6) 0.055(6) Uani 1 1 d G . .
H52A H 0.2153 0.1641 0.0087 0.066 Uiso 1 1 calc R . .
C53 C 0.1998(5) 0.2919(9) 0.0095(5) 0.063(7) Uani 1 1 d G . .
H53A H 0.1701 0.2877 0.0258 0.076 Uiso 1 1 calc R . .
C54 C 0.2164(5) 0.3714(7) -0.0043(5) 0.038(5) Uani 1 1 d G . .
H54A H 0.1981 0.4216 0.0027 0.046 Uiso 1 1 calc R . .
C55 C 0.2365(5) 0.4909(9) -0.1185(4) 0.046(5) Uani 1 1 d G . .
C56 C 0.1870(6) 0.4443(8) -0.1357(5) 0.047(5) Uani 1 1 d G . .
H56A H 0.1772 0.4037 -0.1129 0.056 Uiso 1 1 calc R . .
C57 C 0.1520(5) 0.4571(9) -0.1862(6) 0.066(7) Uani 1 1 d G . .
H57A H 0.1182 0.4252 -0.1979 0.080 Uiso 1 1 calc R . .
C58 C 0.1664(7) 0.5164(11) -0.2195(4) 0.088(10) Uani 1 1 d G . .
H58A H 0.1425 0.5251 -0.2540 0.105 Uiso 1 1 calc R . .
C59 C 0.2159(7) 0.5630(9) -0.2022(5) 0.074(8) Uani 1 1 d G . .
H59A H 0.2258 0.6036 -0.2250 0.088 Uiso 1 1 calc R . .
C60 C 0.2509(5) 0.5503(9) -0.1517(6) 0.058(6) Uani 1 1 d G . .
H60A H 0.2847 0.5821 -0.1400 0.070 Uiso 1 1 calc R . .
C61 C 0.2570(5) 0.5622(7) -0.0144(5) 0.047(5) Uani 1 1 d G . .
C62 C 0.2787(5) 0.5654(7) 0.0401(5) 0.043(5) Uani 1 1 d G . .
H62A H 0.3063 0.5252 0.0575 0.052 Uiso 1 1 calc R . .
C63 C 0.2601(6) 0.6275(8) 0.0691(4) 0.053(6) Uani 1 1 d G . .
H63A H 0.2749 0.6296 0.1063 0.064 Uiso 1 1 calc R . .
C64 C 0.2197(6) 0.6863(7) 0.0436(6) 0.061(6) Uani 1 1 d G . .
H64A H 0.2070 0.7287 0.0634 0.073 Uiso 1 1 calc R . .
C65 C 0.1979(5) 0.6831(7) -0.0109(6) 0.060(6) Uani 1 1 d G . .
H65A H 0.1703 0.7233 -0.0284 0.072 Uiso 1 1 calc R . .
C66 C 0.2166(5) 0.6211(9) -0.0399(4) 0.046(5) Uani 1 1 d G . .
H66A H 0.2017 0.6189 -0.0772 0.055 Uiso 1 1 calc R . .
C67 C 0.5970(5) 0.2113(7) -0.0191(4) 0.038(5) Uani 1 1 d G . .
C68 C 0.6401(6) 0.2577(6) 0.0144(6) 0.051(6) Uani 1 1 d G . .
H68A H 0.6450 0.3164 0.0076 0.061 Uiso 1 1 calc R . .
C69 C 0.6761(5) 0.2183(9) 0.0579(5) 0.076(8) Uani 1 1 d G . .
H69A H 0.7056 0.2501 0.0808 0.092 Uiso 1 1 calc R . .
C70 C 0.6690(6) 0.1325(10) 0.0680(5) 0.064(7) Uani 1 1 d G . .
H70A H 0.6937 0.1056 0.0977 0.077 Uiso 1 1 calc R . .
C71 C 0.6259(6) 0.0861(6) 0.0345(6) 0.057(6) Uani 1 1 d G . .
H71A H 0.6211 0.0274 0.0413 0.068 Uiso 1 1 calc R . .
C72 C 0.5899(5) 0.1255(7) -0.0091(5) 0.046(5) Uani 1 1 d G . .
H72A H 0.5604 0.0937 -0.0320 0.055 Uiso 1 1 calc R . .
C73 C 0.4931(4) 0.1989(7) -0.1015(5) 0.043(5) Uani 1 1 d GU . .
C74 C 0.4475(5) 0.1988(7) -0.0802(4) 0.051(5) Uani 1 1 d GU . .
H74A H 0.4468 0.2368 -0.0523 0.062 Uiso 1 1 calc R . .
C75 C 0.4030(4) 0.1430(8) -0.0998(5) 0.050(5) Uani 1 1 d GU . .
H75A H 0.3718 0.1429 -0.0852 0.060 Uiso 1 1 calc R . .
C76 C 0.4040(5) 0.0874(7) -0.1406(5) 0.060(6) Uani 1 1 d GU . .
H76A H 0.3735 0.0493 -0.1539 0.072 Uiso 1 1 calc R . .
C77 C 0.4495(5) 0.0875(7) -0.1619(4) 0.048(5) Uani 1 1 d GU . .
H77A H 0.4502 0.0495 -0.1898 0.057 Uiso 1 1 calc R . .
C78 C 0.4941(4) 0.1433(8) -0.1424(5) 0.052(5) Uani 1 1 d GU . .
H78A H 0.5252 0.1434 -0.1569 0.062 Uiso 1 1 calc R . .
C79 C 0.5916(5) 0.2801(8) -0.1202(4) 0.034(4) Uani 1 1 d G . .
C80 C 0.6283(5) 0.2148(6) -0.1243(4) 0.039(5) Uani 1 1 d G . .
H80A H 0.6325 0.1665 -0.1018 0.047 Uiso 1 1 calc R . .
C81 C 0.6588(5) 0.2203(7) -0.1613(5) 0.040(5) Uani 1 1 d G . .
H81A H 0.6839 0.1757 -0.1641 0.048 Uiso 1 1 calc R . .
C82 C 0.6527(5) 0.2910(8) -0.1943(4) 0.053(6) Uani 1 1 d G . .
H82A H 0.6736 0.2947 -0.2195 0.063 Uiso 1 1 calc R . .
C83 C 0.6160(5) 0.3562(7) -0.1902(5) 0.050(5) Uani 1 1 d G . .
H83A H 0.6118 0.4046 -0.2127 0.060 Uiso 1 1 calc R . .
C84 C 0.5855(5) 0.3508(7) -0.1532(5) 0.043(5) Uani 1 1 d G . .
H84A H 0.5604 0.3954 -0.1504 0.052 Uiso 1 1 calc R . .
C85 C 0.4766(5) 0.2720(5) 0.0585(5) 0.033(4) Uani 1 1 d G . .
C86 C 0.4210(5) 0.2531(7) 0.0561(6) 0.057(6) Uani 1 1 d G . .
H86A H 0.3933 0.2966 0.0476 0.068 Uiso 1 1 calc R . .
C87 C 0.4061(4) 0.1705(8) 0.0661(6) 0.069(7) Uani 1 1 d G . .
H87A H 0.3681 0.1576 0.0644 0.082 Uiso 1 1 calc R . .
C88 C 0.4467(6) 0.1068(6) 0.0785(5) 0.057(6) Uani 1 1 d G . .
H88A H 0.4365 0.0504 0.0853 0.068 Uiso 1 1 calc R . .
C89 C 0.5023(5) 0.1257(6) 0.0809(5) 0.045(5) Uani 1 1 d G . .
H89A H 0.5300 0.0822 0.0894 0.054 Uiso 1 1 calc R . .
C90 C 0.5172(4) 0.2083(7) 0.0709(5) 0.041(5) Uani 1 1 d G . .
H90A H 0.5552 0.2212 0.0725 0.050 Uiso 1 1 calc R . .
C91 C 0.5326(5) 0.4148(7) 0.1737(4) 0.042(5) Uani 1 1 d G . .
C92 C 0.5226(6) 0.4880(6) 0.1996(5) 0.045(5) Uani 1 1 d G . .
H92A H 0.5349 0.5420 0.1907 0.055 Uiso 1 1 calc R . .
C93 C 0.4944(6) 0.4821(8) 0.2384(5) 0.064(7) Uani 1 1 d G . .
H93A H 0.4875 0.5321 0.2561 0.077 Uiso 1 1 calc R . .
C94 C 0.4764(6) 0.4031(10) 0.2515(5) 0.071(7) Uani 1 1 d G . .
H94A H 0.4571 0.3991 0.2780 0.085 Uiso 1 1 calc R . .
C95 C 0.4865(6) 0.3299(7) 0.2256(5) 0.058(6) Uani 1 1 d G . .
H95A H 0.4741 0.2759 0.2345 0.069 Uiso 1 1 calc R . .
C96 C 0.5146(6) 0.3358(6) 0.1867(5) 0.056(6) Uani 1 1 d G . .
H96A H 0.5215 0.2858 0.1691 0.068 Uiso 1 1 calc R . .
O1 O 0.2500 0.200(2) 0.7500 0.138(12) Uiso 1 2 d S . .
C97 C 0.2783(18) 0.246(2) 0.7943(16) 0.148(14) Uiso 1 1 d . . .
H97A H 0.3182 0.2284 0.8063 0.178 Uiso 1 1 calc R . .
H97B H 0.2607 0.2374 0.8235 0.178 Uiso 1 1 calc R . .
C98 C 0.2729(12) 0.3341(17) 0.7762(10) 0.093(9) Uiso 1 1 d . . .
H98A H 0.3089 0.3549 0.7711 0.112 Uiso 1 1 calc R . .
H98B H 0.2622 0.3714 0.8022 0.112 Uiso 1 1 calc R . .
O2 O 0.7500 0.1914(13) 0.7500 0.065(6) Uiso 1 2 d S . .
C99 C 0.7056(10) 0.1361(13) 0.7195(9) 0.061(6) Uiso 1 1 d . . .
H99A H 0.7044 0.1383 0.6816 0.073 Uiso 1 1 calc R . .
H99B H 0.6687 0.1547 0.7233 0.073 Uiso 1 1 calc R . .
C100 C 0.7190(9) 0.0445(14) 0.7410(10) 0.075(7) Uiso 1 1 d . . .
H10C H 0.7025 0.0332 0.7706 0.090 Uiso 1 1 calc R . .
H10D H 0.7049 0.0014 0.7130 0.090 Uiso 1 1 calc R . .
O3 O 0.2735(13) 0.2869(19) 0.1657(12) 0.192(12) Uiso 1 1 d D . .
C101 C 0.3291(14) 0.2904(19) 0.1507(14) 0.120(11) Uiso 1 1 d D . .
H10E H 0.3605 0.2669 0.1790 0.144 Uiso 1 1 calc R . .
H10F H 0.3265 0.2593 0.1174 0.144 Uiso 1 1 calc R . .
C102 C 0.3351(16) 0.380(2) 0.1445(17) 0.166(16) Uiso 1 1 d D . .
H10G H 0.3753 0.3955 0.1511 0.199 Uiso 1 1 calc R . .
H10H H 0.3150 0.3981 0.1081 0.199 Uiso 1 1 calc R . .
C103 C 0.3126(16) 0.4206(19) 0.1802(15) 0.150(14) Uiso 1 1 d D . .
H10I H 0.3045 0.4811 0.1700 0.180 Uiso 1 1 calc R . .
H10J H 0.3396 0.4191 0.2157 0.180 Uiso 1 1 calc R . .
C104 C 0.2626(13) 0.3784(18) 0.1812(12) 0.105(10) Uiso 1 1 d D . .
H10K H 0.2297 0.4036 0.1555 0.127 Uiso 1 1 calc R . .
H10L H 0.2566 0.3802 0.2168 0.127 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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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'
O O 0.0106 0.0060 '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
C43 As1 Se1 100.0(4) . . ?
C43 As1 As2 104.3(4) . . ?
Se1 As1 As2 94.81(9) . . ?
C37 As2 Se2 103.3(4) . . ?
C37 As2 Cu2 116.6(4) . . ?
Se2 As2 Cu2 115.59(11) . . ?
C37 As2 As1 100.5(4) . . ?
Se2 As2 As1 103.86(10) . . ?
Cu2 As2 As1 114.99(10) . . ?
C85 As3 Se3 101.9(4) . . ?
C85 As3 As4 99.8(4) . . ?
Se3 As3 As4 101.78(9) . . ?
C85 As3 Cu4 116.0(3) . . ?
Se3 As3 Cu4 114.83(10) . . ?
As4 As3 Cu4 119.74(10) . . ?
C91 As4 Se4 101.5(3) . . ?
C91 As4 As3 100.0(4) . . ?
Se4 As4 As3 94.88(9) . . ?
As1 Se1 Cu1 86.36(10) . . ?
As1 Se1 Cu2 104.34(10) . 3_656 ?
Cu1 Se1 Cu2 104.31(10) . 3_656 ?
As2 Se2 Cu1 95.36(10) . 3_656 ?
As2 Se2 Cu2 88.41(9) . 3_656 ?
Cu1 Se2 Cu2 95.97(11) 3_656 3_656 ?
As3 Se3 Cu3 94.74(10) . . ?
As3 Se3 Cu4 90.97(9) . 3_665 ?
Cu3 Se3 Cu4 98.18(10) . 3_665 ?
As4 Se4 Cu3 86.75(10) . 3_665 ?
As4 Se4 Cu4 105.18(10) . 3_665 ?
Cu3 Se4 Cu4 102.02(10) 3_665 3_665 ?
P1 Cu1 Se2 116.89(17) . 3_656 ?
P1 Cu1 Se1 126.36(17) . . ?
Se2 Cu1 Se1 116.09(11) 3_656 . ?
P2 Cu2 Se2 115.12(16) . 3_656 ?
P2 Cu2 As2 112.10(17) . . ?
Se2 Cu2 As2 115.02(11) 3_656 . ?
P2 Cu2 Se1 109.00(16) . 3_656 ?
Se2 Cu2 Se1 105.68(11) 3_656 3_656 ?
As2 Cu2 Se1 98.12(10) . 3_656 ?
P3 Cu3 Se3 114.46(18) . . ?
P3 Cu3 Se4 125.59(18) . 3_665 ?
Se3 Cu3 Se4 119.01(11) . 3_665 ?
P4 Cu4 Se3 117.29(16) . 3_665 ?
P4 Cu4 As3 111.47(16) . . ?
Se3 Cu4 As3 109.93(10) 3_665 . ?
P4 Cu4 Se4 112.19(16) . 3_665 ?
Se3 Cu4 Se4 104.40(10) 3_665 3_665 ?
As3 Cu4 Se4 99.99(10) . 3_665 ?
C13 P1 C7 102.9(6) . . ?
C13 P1 C1 105.1(6) . . ?
C7 P1 C1 103.7(5) . . ?
C13 P1 Cu1 107.4(4) . . ?
C7 P1 Cu1 114.8(4) . . ?
C1 P1 Cu1 121.2(4) . . ?
C31 P2 C25 103.5(6) . . ?
C31 P2 C19 103.7(6) . . ?
C25 P2 C19 101.9(6) . . ?
C31 P2 Cu2 118.0(4) . . ?
C25 P2 Cu2 116.0(5) . . ?
C19 P2 Cu2 111.9(5) . . ?
C55 P3 C49 104.3(6) . . ?
C55 P3 C61 102.8(6) . . ?
C49 P3 C61 104.7(6) . . ?
C55 P3 Cu3 120.2(5) . . ?
C49 P3 Cu3 106.9(5) . . ?
C61 P3 Cu3 116.4(4) . . ?
C73 P4 C79 104.3(6) . . ?
C73 P4 C67 102.7(6) . . ?
C79 P4 C67 100.5(6) . . ?
C73 P4 Cu4 113.4(5) . . ?
C79 P4 Cu4 117.5(4) . . ?
C67 P4 Cu4 116.5(4) . . ?
C2 C1 C6 120.0 . . ?
C2 C1 P1 118.3(6) . . ?
C6 C1 P1 121.6(6) . . ?
C1 C2 C3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C4 C5 C6 120.0 . . ?
C5 C6 C1 120.0 . . ?
C8 C7 C12 120.0 . . ?
C8 C7 P1 117.3(7) . . ?
C12 C7 P1 122.3(7) . . ?
C7 C8 C9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C11 C10 C9 120.0 . . ?
C10 C11 C12 120.0 . . ?
C11 C12 C7 120.0 . . ?
C14 C13 C18 120.0 . . ?
C14 C13 P1 123.9(7) . . ?
C18 C13 P1 116.1(7) . . ?
C13 C14 C15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C17 C16 C15 120.0 . . ?
C16 C17 C18 120.0 . . ?
C17 C18 C13 120.0 . . ?
C20 C19 C24 120.0 . . ?
C20 C19 P2 116.4(8) . . ?
C24 C19 P2 123.6(8) . . ?
C19 C20 C21 120.0 . . ?
C22 C21 C20 120.0 . . ?
C21 C22 C23 120.0 . . ?
C22 C23 C24 120.0 . . ?
C23 C24 C19 120.0 . . ?
C26 C25 C30 120.0 . . ?
C26 C25 P2 117.3(7) . . ?
C30 C25 P2 122.6(7) . . ?
C27 C26 C25 120.0 . . ?
C26 C27 C28 120.0 . . ?
C29 C28 C27 120.0 . . ?
C28 C29 C30 120.0 . . ?
C29 C30 C25 120.0 . . ?
C32 C31 C36 120.0 . . ?
C32 C31 P2 122.3(7) . . ?
C36 C31 P2 117.6(7) . . ?
C33 C32 C31 120.0 . . ?
C32 C33 C34 120.0 . . ?
C35 C34 C33 120.0 . . ?
C34 C35 C36 120.0 . . ?
C35 C36 C31 120.0 . . ?
C38 C37 C42 120.0 . . ?
C38 C37 As2 118.8(6) . . ?
C42 C37 As2 120.8(6) . . ?
C39 C38 C37 120.0 . . ?
C38 C39 C40 120.0 . . ?
C39 C40 C41 120.0 . . ?
C42 C41 C40 120.0 . . ?
C41 C42 C37 120.0 . . ?
C44 C43 C48 120.0 . . ?
C44 C43 As1 119.6(7) . . ?
C48 C43 As1 119.6(7) . . ?
C45 C44 C43 120.0 . . ?
C46 C45 C44 120.0 . . ?
C47 C46 C45 120.0 . . ?
C46 C47 C48 120.0 . . ?
C47 C48 C43 120.0 . . ?
C50 C49 C54 120.0 . . ?
C50 C49 P3 116.2(8) . . ?
C54 C49 P3 123.7(8) . . ?
C49 C50 C51 120.0 . . ?
C52 C51 C50 120.0 . . ?
C51 C52 C53 120.0 . . ?
C54 C53 C52 120.0 . . ?
C53 C54 C49 120.0 . . ?
C56 C55 C60 120.0 . . ?
C56 C55 P3 121.3(9) . . ?
C60 C55 P3 118.6(9) . . ?
C55 C56 C57 120.0 . . ?
C56 C57 C58 120.0 . . ?
C57 C58 C59 120.0 . . ?
C58 C59 C60 120.0 . . ?
C59 C60 C55 120.0 . . ?
C62 C61 C66 120.0 . . ?
C62 C61 P3 118.7(8) . . ?
C66 C61 P3 121.3(8) . . ?
C61 C62 C63 120.0 . . ?
C64 C63 C62 120.0 . . ?
C65 C64 C63 120.0 . . ?
C66 C65 C64 120.0 . . ?
C65 C66 C61 120.0 . . ?
C68 C67 C72 120.0 . . ?
C68 C67 P4 114.6(8) . . ?
C72 C67 P4 125.2(8) . . ?
C67 C68 C69 120.0 . . ?
C70 C69 C68 120.0 . . ?
C71 C70 C69 120.0 . . ?
C70 C71 C72 120.0 . . ?
C71 C72 C67 120.0 . . ?
C74 C73 C78 120.0 . . ?
C74 C73 P4 116.0(7) . . ?
C78 C73 P4 124.0(7) . . ?
C75 C74 C73 120.0 . . ?
C74 C75 C76 120.0 . . ?
C77 C76 C75 120.0 . . ?
C76 C77 C78 120.0 . . ?
C77 C78 C73 120.0 . . ?
C80 C79 C84 120.0 . . ?
C80 C79 P4 121.5(7) . . ?
C84 C79 P4 118.5(7) . . ?
C81 C80 C79 120.0 . . ?
C80 C81 C82 120.0 . . ?
C83 C82 C81 120.0 . . ?
C82 C83 C84 120.0 . . ?
C83 C84 C79 120.0 . . ?
C86 C85 C90 120.0 . . ?
C86 C85 As3 122.1(7) . . ?
C90 C85 As3 117.7(7) . . ?
C87 C86 C85 120.0 . . ?
C86 C87 C88 120.0 . . ?
C89 C88 C87 120.0 . . ?
C90 C89 C88 120.0 . . ?
C89 C90 C85 120.0 . . ?
C92 C91 C96 120.0 . . ?
C92 C91 As4 122.1(6) . . ?
C96 C91 As4 117.8(6) . . ?
C91 C92 C93 120.0 . . ?
C94 C93 C92 120.0 . . ?
C93 C94 C95 120.0 . . ?
C96 C95 C94 120.0 . . ?
C95 C96 C91 120.0 . . ?
C97 O1 C97 118(4) . 2_556 ?
O1 C97 C98 104(3) . . ?
C97 C98 C98 106(2) . 2_556 ?
C99 O2 C99 107(2) 2_656 . ?
O2 C99 C100 107.2(18) . . ?
C100 C100 C99 102.6(14) 2_656 . ?
C101 O3 C104 106(3) . . ?
C102 C101 O3 101(2) . . ?
C103 C102 C101 107(2) . . ?
C102 C103 C104 108.7(18) . . ?
C103 C104 O3 102(2) . . ?
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
As1 C43 1.985(9) . ?
As1 Se1 2.359(3) . ?
As1 As2 2.444(3) . ?
As2 C37 1.975(8) . ?
As2 Se2 2.355(3) . ?
As2 Cu2 2.441(3) . ?
As3 C85 1.988(9) . ?
As3 Se3 2.354(3) . ?
As3 As4 2.467(3) . ?
As3 Cu4 2.482(3) . ?
As4 C91 1.994(9) . ?
As4 Se4 2.364(3) . ?
Se1 Cu1 2.386(3) . ?
Se1 Cu2 2.499(3) 3_656 ?
Se2 Cu1 2.373(3) 3_656 ?
Se2 Cu2 2.428(3) 3_656 ?
Se3 Cu3 2.363(3) . ?
Se3 Cu4 2.430(3) 3_665 ?
Se4 Cu3 2.389(3) 3_665 ?
Se4 Cu4 2.494(3) 3_665 ?
Cu1 P1 2.221(5) . ?
Cu1 Se2 2.373(3) 3_656 ?
Cu2 P2 2.242(5) . ?
Cu2 Se2 2.428(3) 3_656 ?
Cu2 Se1 2.499(3) 3_656 ?
Cu3 P3 2.216(5) . ?
Cu3 Se4 2.389(3) 3_665 ?
Cu4 P4 2.239(5) . ?
Cu4 Se3 2.430(3) 3_665 ?
Cu4 Se4 2.494(3) 3_665 ?
P1 C13 1.827(9) . ?
P1 C7 1.839(10) . ?
P1 C1 1.851(9) . ?
P2 C31 1.828(10) . ?
P2 C25 1.831(10) . ?
P2 C19 1.844(11) . ?
P3 C55 1.830(11) . ?
P3 C49 1.839(10) . ?
P3 C61 1.848(10) . ?
P4 C73 1.837(9) . ?
P4 C79 1.846(10) . ?
P4 C67 1.855(10) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C7 C8 1.3900 . ?
C7 C12 1.3900 . ?
C8 C9 1.3900 . ?
C9 C10 1.3900 . ?
C10 C11 1.3900 . ?
C11 C12 1.3900 . ?
C13 C14 1.3900 . ?
C13 C18 1.3900 . ?
C14 C15 1.3900 . ?
C15 C16 1.3900 . ?
C16 C17 1.3900 . ?
C17 C18 1.3900 . ?
C19 C20 1.3900 . ?
C19 C24 1.3900 . ?
C20 C21 1.3900 . ?
C21 C22 1.3900 . ?
C22 C23 1.3900 . ?
C23 C24 1.3900 . ?
C25 C26 1.3900 . ?
C25 C30 1.3900 . ?
C26 C27 1.3900 . ?
C27 C28 1.3900 . ?
C28 C29 1.3900 . ?
C29 C30 1.3900 . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C32 C33 1.3900 . ?
C33 C34 1.3900 . ?
C34 C35 1.3900 . ?
C35 C36 1.3900 . ?
C37 C38 1.3900 . ?
C37 C42 1.3900 . ?
C38 C39 1.3900 . ?
C39 C40 1.3900 . ?
C40 C41 1.3900 . ?
C41 C42 1.3900 . ?
C43 C44 1.3900 . ?
C43 C48 1.3900 . ?
C44 C45 1.3900 . ?
C45 C46 1.3900 . ?
C46 C47 1.3900 . ?
C47 C48 1.3900 . ?
C49 C50 1.3900 . ?
C49 C54 1.3900 . ?
C50 C51 1.3900 . ?
C51 C52 1.3900 . ?
C52 C53 1.3900 . ?
C53 C54 1.3900 . ?
C55 C56 1.3900 . ?
C55 C60 1.3900 . ?
C56 C57 1.3900 . ?
C57 C58 1.3900 . ?
C58 C59 1.3900 . ?
C59 C60 1.3900 . ?
C61 C62 1.3900 . ?
C61 C66 1.3900 . ?
C62 C63 1.3900 . ?
C63 C64 1.3900 . ?
C64 C65 1.3900 . ?
C65 C66 1.3900 . ?
C67 C68 1.3900 . ?
C67 C72 1.3900 . ?
C68 C69 1.3900 . ?
C69 C70 1.3900 . ?
C70 C71 1.3900 . ?
C71 C72 1.3900 . ?
C73 C74 1.3900 . ?
C73 C78 1.3900 . ?
C74 C75 1.3900 . ?
C75 C76 1.3900 . ?
C76 C77 1.3900 . ?
C77 C78 1.3900 . ?
C79 C80 1.3900 . ?
C79 C84 1.3900 . ?
C80 C81 1.3900 . ?
C81 C82 1.3900 . ?
C82 C83 1.3900 . ?
C83 C84 1.3900 . ?
C85 C86 1.3900 . ?
C85 C90 1.3900 . ?
C86 C87 1.3900 . ?
C87 C88 1.3900 . ?
C88 C89 1.3900 . ?
C89 C90 1.3900 . ?
C91 C92 1.3900 . ?
C91 C96 1.3900 . ?
C92 C93 1.3900 . ?
C93 C94 1.3900 . ?
C94 C95 1.3900 . ?
C95 C96 1.3900 . ?
O1 C97 1.39(4) . ?
O1 C97 1.39(4) 2_556 ?
C97 C98 1.46(4) . ?
C98 C98 1.53(5) 2_556 ?
O2 C99 1.46(2) 2_656 ?
O2 C99 1.46(2) . ?
C99 C100 1.54(3) . ?
C100 C100 1.48(4) 2_656 ?
O3 C101 1.53(3) . ?
O3 C104 1.53(3) . ?
C101 C102 1.43(3) . ?
C102 C103 1.37(5) . ?
C103 C104 1.41(3) . ?
