#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:59:31 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179946 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/41/7024136.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_7024136
loop_
_publ_author_name
'Knapp, Caroline'
'Zhou, Binbin'
'Denning, Mark S.'
'Rees, Nicholas H.'
'Goicoechea, Jose M.'
_publ_section_title
;
 Reactivity studies of group 15 Zintl ions towards homoleptic
 post-transition metal organometallics: a 'bottom-up' approach to
 bimetallic molecular clusters.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              426
_journal_page_last               436
_journal_paper_doi               10.1039/b911544g
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         '4(C18 H36 N2 O6), Cu2 As14, 2(C2 H8 N2)'
_chemical_formula_sum            'C76 H160 As14 Cu2 K4 N12 O24'
_chemical_formula_weight         2958.52
_chemical_name_common            (K(2,2,2-crypt))4(Cu2(As7)2)*2en
_chemical_name_systematic
;
[K(2,2,2-crypt)]4[Cu2(As7)2]*2en
;
_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                111.460(1)
_cell_angle_beta                 90.070(1)
_cell_angle_gamma                118.900(1)
_cell_formula_units_Z            1
_cell_length_a                   15.1540(2)
_cell_length_b                   15.1810(2)
_cell_length_c                   15.7640(2)
_cell_measurement_reflns_used    142390
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      5.097
_cell_volume                     2883.41(8)
_computing_cell_refinement
;
KappaCCD software "DENZO" (Otwinowski & Minor, 1996)
;
_computing_data_collection
;
KappaCCD software "Collect" (Nonius, 2000)
;
_computing_data_reduction
;
KappaCCD software "DENZO" (Otwinowski & Minor, 1996)
;
_computing_molecular_graphics    'WinGX (Farrugia, 2005)'
_computing_publication_material  'XCIF (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'omega scans'
_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  0.0350
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19140
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         5.14
_exptl_absorpt_coefficient_mu    4.565
_exptl_absorpt_correction_T_max  0.3613
_exptl_absorpt_correction_T_min  0.2501
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.28
_refine_diff_density_max         2.656
_refine_diff_density_min         -1.221
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         10050
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0481
_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)+(0.0703P)²+13.1803P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1318
_refine_ls_wR_factor_ref         0.1372
_reflns_number_gt                8511
_reflns_number_total             10050
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b911544g.txt
_cod_data_source_block           2
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2883.41(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7024136
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
As4 As 0.11582(5) -0.08727(5) 0.68251(4) 0.03342(16) Uani 1 1 d .
As7 As 0.15828(5) 0.09748(5) 0.76889(5) 0.03795(17) Uani 1 1 d .
As1 As 0.06146(4) -0.15253(4) 0.79891(4) 0.02740(15) Uani 1 1 d .
As6 As 0.23337(4) 0.14949(5) 0.93009(4) 0.03093(15) Uani 1 1 d .
As5 As 0.03397(5) 0.09409(5) 0.87016(5) 0.04020(18) Uani 1 1 d .
As2 As -0.06400(4) -0.09662(5) 0.84555(4) 0.03285(16) Uani 1 1 d .
As3 As 0.19966(5) -0.01768(5) 0.93633(4) 0.03058(15) Uani 1 1 d .
Cu1 Cu 0.08904(6) 0.05989(7) 0.99710(5) 0.0411(2) Uani 1 1 d .
K1 K 0.26557(9) 0.69613(9) 0.21794(8) 0.0254(2) Uani 1 1 d .
N11 N 0.0392(4) 0.5876(4) 0.2238(3) 0.0312(10) Uani 1 1 d .
N12 N 0.4928(4) 0.8063(4) 0.2144(4) 0.0339(11) Uani 1 1 d .
O11 O 0.1389(3) 0.7514(3) 0.1464(3) 0.0315(9) Uani 1 1 d .
O12 O 0.3460(3) 0.8370(3) 0.1229(3) 0.0319(9) Uani 1 1 d .
O13 O 0.1338(4) 0.4630(3) 0.1213(3) 0.0391(10) Uani 1 1 d .
O14 O 0.3490(4) 0.5576(4) 0.1348(3) 0.0397(10) Uani 1 1 d .
O15 O 0.2067(3) 0.7265(3) 0.3934(3) 0.0318(9) Uani 1 1 d .
O16 O 0.4181(3) 0.8481(3) 0.3877(3) 0.0335(9) Uani 1 1 d .
C101 C -0.0059(5) 0.6438(5) 0.1981(5) 0.0372(14) Uani 1 1 d .
H10A H 0.0109 0.7118 0.2536 0.045 Uiso 1 1 calc R
H10B H -0.0820 0.5946 0.1803 0.045 Uiso 1 1 calc R
C102 C 0.0307(5) 0.6750(5) 0.1197(4) 0.0357(13) Uani 1 1 d .
H10C H 0.0147 0.6079 0.0635 0.043 Uiso 1 1 calc R
H10D H -0.0052 0.7088 0.1042 0.043 Uiso 1 1 calc R
C103 C 0.1753(5) 0.7969(5) 0.0801(5) 0.0369(14) Uani 1 1 d .
H10E H 0.1346 0.8278 0.0684 0.044 Uiso 1 1 calc R
H10F H 0.1675 0.7382 0.0203 0.044 Uiso 1 1 calc R
C104 C 0.2866(5) 0.8861(5) 0.1183(5) 0.0374(14) Uani 1 1 d .
H10G H 0.3108 0.9257 0.0775 0.045 Uiso 1 1 calc R
H10H H 0.2953 0.9403 0.1815 0.045 Uiso 1 1 calc R
C105 C 0.4535(5) 0.9175(5) 0.1557(5) 0.0371(14) Uani 1 1 d .
H10I H 0.4669 0.9697 0.2212 0.045 Uiso 1 1 calc R
H10J H 0.4762 0.9604 0.1174 0.045 Uiso 1 1 calc R
C106 C 0.5134(5) 0.8612(6) 0.1501(5) 0.0406(15) Uani 1 1 d .
H10K H 0.4954 0.8053 0.0853 0.049 Uiso 1 1 calc R
H10L H 0.5881 0.9168 0.1650 0.049 Uiso 1 1 calc R
C107 C -0.0155(5) 0.4699(5) 0.1558(5) 0.0405(15) Uani 1 1 d .
H10M H -0.0300 0.4656 0.0927 0.049 Uiso 1 1 calc R
H10N H -0.0826 0.4294 0.1714 0.049 Uiso 1 1 calc R
C108 C 0.0431(5) 0.4132(5) 0.1533(5) 0.0434(16) Uani 1 1 d .
H10O H 0.0613 0.4198 0.2166 0.052 Uiso 1 1 calc R
H10P H -0.0002 0.3335 0.1110 0.052 Uiso 1 1 calc R
C109 C 0.1827(6) 0.3992(5) 0.1019(5) 0.0480(17) Uani 1 1 d .
H10Q H 0.1339 0.3223 0.0559 0.058 Uiso 1 1 calc R
H10R H 0.2044 0.3967 0.1599 0.058 Uiso 1 1 calc R
C110 C 0.2741(6) 0.4527(6) 0.0639(5) 0.0491(18) Uani 1 1 d .
H11A H 0.3041 0.4052 0.0420 0.059 Uiso 1 1 calc R
H11B H 0.2531 0.4624 0.0101 0.059 Uiso 1 1 calc R
C111 C 0.4366(6) 0.6146(6) 0.1018(5) 0.0456(16) Uani 1 1 d .
H11C H 0.4161 0.6327 0.0537 0.055 Uiso 1 1 calc R
H11D H 0.4644 0.5663 0.0725 0.055 Uiso 1 1 calc R
C112 C 0.5187(5) 0.7191(6) 0.1798(5) 0.0462(16) Uani 1 1 d .
H11E H 0.5304 0.7020 0.2322 0.055 Uiso 1 1 calc R
H11F H 0.5840 0.7477 0.1580 0.055 Uiso 1 1 calc R
C113 C 0.0300(5) 0.5952(5) 0.3183(4) 0.0383(14) Uani 1 1 d .
H11G H 0.0407 0.5393 0.3267 0.046 Uiso 1 1 calc R
H11H H -0.0410 0.5770 0.3251 0.046 Uiso 1 1 calc R
C114 C 0.1053(5) 0.7072(5) 0.3935(4) 0.0369(14) Uani 1 1 d .
H11I H 0.1005 0.7650 0.3824 0.044 Uiso 1 1 calc R
H11J H 0.0890 0.7107 0.4550 0.044 Uiso 1 1 calc R
C115 C 0.2815(5) 0.8306(5) 0.4674(4) 0.0381(14) Uani 1 1 d .
H11K H 0.2610 0.8353 0.5277 0.046 Uiso 1 1 calc R
H11L H 0.2861 0.8924 0.4559 0.046 Uiso 1 1 calc R
C116 C 0.3838(5) 0.8383(5) 0.4705(4) 0.0392(14) Uani 1 1 d .
H11M H 0.4346 0.9037 0.5267 0.047 Uiso 1 1 calc R
H11N H 0.3770 0.7712 0.4733 0.047 Uiso 1 1 calc R
C117 C 0.5142(5) 0.8534(6) 0.3843(5) 0.0426(15) Uani 1 1 d .
H11O H 0.5046 0.7800 0.3710 0.051 Uiso 1 1 calc R
H11P H 0.5635 0.9075 0.4450 0.051 Uiso 1 1 calc R
C118 C 0.5553(5) 0.8887(6) 0.3081(5) 0.0449(16) Uani 1 1 d .
H11Q H 0.5583 0.9588 0.3195 0.054 Uiso 1 1 calc R
H11R H 0.6266 0.9033 0.3109 0.054 Uiso 1 1 calc R
K2 K 0.63560(8) 0.41520(9) 0.35467(7) 0.0214(2) Uani 1 1 d .
N21 N 0.7873(3) 0.5513(4) 0.5395(3) 0.0290(10) Uani 1 1 d .
N22 N 0.4813(4) 0.2823(4) 0.1727(3) 0.0315(11) Uani 1 1 d .
O21 O 0.7996(3) 0.3842(3) 0.3770(3) 0.0353(9) Uani 1 1 d .
O22 O 0.6332(3) 0.2310(3) 0.2173(3) 0.0340(9) Uani 1 1 d .
O23 O 0.5716(3) 0.3943(3) 0.5219(3) 0.0305(9) Uani 1 1 d .
O24 O 0.4247(3) 0.2987(3) 0.3542(3) 0.0286(8) Uani 1 1 d .
O25 O 0.7585(3) 0.6485(3) 0.4154(3) 0.0293(8) Uani 1 1 d .
O26 O 0.6396(3) 0.5161(3) 0.2338(3) 0.0338(9) Uani 1 1 d .
C201 C 0.8772(4) 0.5388(5) 0.5266(5) 0.0366(14) Uani 1 1 d .
H20A H 0.9197 0.5670 0.5886 0.044 Uiso 1 1 calc R
H20B H 0.9199 0.5846 0.4945 0.044 Uiso 1 1 calc R
C202 C 0.8480(5) 0.4213(6) 0.4710(5) 0.0389(14) Uani 1 1 d .
H20C H 0.9105 0.4159 0.4716 0.047 Uiso 1 1 calc R
H20D H 0.8001 0.3736 0.4993 0.047 Uiso 1 1 calc R
C203 C 0.7736(6) 0.2721(6) 0.3231(6) 0.0514(18) Uani 1 1 d .
H20E H 0.7220 0.2224 0.3479 0.062 Uiso 1 1 calc R
H20F H 0.8360 0.2670 0.3276 0.062 Uiso 1 1 calc R
C204 C 0.7309(5) 0.2376(6) 0.2242(5) 0.0480(17) Uani 1 1 d .
H20G H 0.7793 0.2920 0.2015 0.058 Uiso 1 1 calc R
H20H H 0.7216 0.1645 0.1851 0.058 Uiso 1 1 calc R
C205 C 0.5861(5) 0.1943(5) 0.1242(4) 0.0378(14) Uani 1 1 d .
H20I H 0.5812 0.1236 0.0846 0.045 Uiso 1 1 calc R
H20J H 0.6281 0.2498 0.0999 0.045 Uiso 1 1 calc R
C206 C 0.4794(5) 0.1780(5) 0.1213(4) 0.0390(15) Uani 1 1 d .
H20K H 0.4437 0.1450 0.0553 0.047 Uiso 1 1 calc R
H20L H 0.4393 0.1250 0.1485 0.047 Uiso 1 1 calc R
C207 C 0.7446(5) 0.5172(6) 0.6128(4) 0.0393(15) Uani 1 1 d .
H20M H 0.7871 0.5783 0.6744 0.047 Uiso 1 1 calc R
H20N H 0.7492 0.4525 0.6071 0.047 Uiso 1 1 calc R
C208 C 0.6332(5) 0.4872(6) 0.6090(4) 0.0395(15) Uani 1 1 d .
H20O H 0.6091 0.4679 0.6616 0.047 Uiso 1 1 calc R
H20P H 0.6270 0.5508 0.6141 0.047 Uiso 1 1 calc R
C209 C 0.4637(4) 0.3540(6) 0.5181(4) 0.0383(15) Uani 1 1 d .
H20Q H 0.4500 0.4139 0.5269 0.046 Uiso 1 1 calc R
H20R H 0.4428 0.3294 0.5687 0.046 Uiso 1 1 calc R
C210 C 0.4031(4) 0.2594(6) 0.4256(5) 0.0395(15) Uani 1 1 d .
H21A H 0.4219 0.2026 0.4142 0.047 Uiso 1 1 calc R
H21B H 0.3284 0.2248 0.4251 0.047 Uiso 1 1 calc R
C211 C 0.3544(4) 0.2161(5) 0.2679(4) 0.0397(15) Uani 1 1 d .
H21C H 0.2830 0.1961 0.2748 0.048 Uiso 1 1 calc R
H21D H 0.3586 0.1488 0.2500 0.048 Uiso 1 1 calc R
C212 C 0.3791(5) 0.2577(6) 0.1927(4) 0.0402(15) Uani 1 1 d .
H21E H 0.3257 0.2013 0.1346 0.048 Uiso 1 1 calc R
H21F H 0.3760 0.3258 0.2119 0.048 Uiso 1 1 calc R
C213 C 0.8175(5) 0.6675(5) 0.5655(4) 0.0406(15) Uani 1 1 d .
H21G H 0.8770 0.7159 0.6197 0.049 Uiso 1 1 calc R
H21H H 0.7595 0.6766 0.5857 0.049 Uiso 1 1 calc R
C214 C 0.8463(5) 0.7064(5) 0.4893(5) 0.0403(15) Uani 1 1 d .
H21I H 0.8735 0.7869 0.5145 0.048 Uiso 1 1 calc R
H21J H 0.9012 0.6932 0.4654 0.048 Uiso 1 1 calc R
C215 C 0.7852(5) 0.6817(5) 0.3416(5) 0.0388(14) Uani 1 1 d .
H21K H 0.8306 0.6560 0.3111 0.047 Uiso 1 1 calc R
H21L H 0.8234 0.7636 0.3666 0.047 Uiso 1 1 calc R
C216 C 0.6905(5) 0.6340(5) 0.2727(5) 0.0391(14) Uani 1 1 d .
H21M H 0.6442 0.6581 0.3034 0.047 Uiso 1 1 calc R
H21N H 0.7085 0.6601 0.2226 0.047 Uiso 1 1 calc R
C217 C 0.5462(6) 0.4659(6) 0.1683(5) 0.0422(15) Uani 1 1 d .
H21O H 0.5588 0.5022 0.1250 0.051 Uiso 1 1 calc R
H21P H 0.4936 0.4748 0.2015 0.051 Uiso 1 1 calc R
C218 C 0.5080(5) 0.3449(5) 0.1144(4) 0.0398(15) Uani 1 1 d .
H21Q H 0.4462 0.3114 0.0656 0.048 Uiso 1 1 calc R
H21R H 0.5619 0.3376 0.0826 0.048 Uiso 1 1 calc R
N1E N 0.7652(5) 0.9333(7) 0.4819(6) 0.070(2) Uani 1 1 d .
H1E4 H 0.7552 0.9125 0.4190 0.106 Uiso 0.67 1 calc PR
H1E5 H 0.7307 0.9684 0.5064 0.106 Uiso 0.67 1 calc PR
H1E3 H 0.7411 0.8722 0.4937 0.106 Uiso 0.67 1 calc PR
C1E C 0.8728(8) 1.0065(8) 0.5232(7) 0.072(2) Uani 1 1 d .
H1E1 H 0.8995 1.0728 0.5100 0.087 Uiso 1 1 calc R
H1E2 H 0.9108 0.9689 0.4960 0.087 Uiso 1 1 calc R
C2E C 0.8898(8) 1.0410(7) 0.6277(7) 0.069(2) Uani 1 1 d .
H2E1 H 0.9619 1.1024 0.6582 0.083 Uiso 1 1 calc R
H2E2 H 0.8429 1.0670 0.6536 0.083 Uiso 1 1 calc R
N2E N 0.8692(7) 0.9468(6) 0.6446(6) 0.090(3) Uani 1 1 d .
H2E3 H 0.8791 0.9661 0.7072 0.135 Uiso 0.67 1 calc PR
H2E4 H 0.9127 0.9237 0.6207 0.135 Uiso 0.67 1 calc PR
H2E5 H 0.8026 0.8911 0.6167 0.135 Uiso 0.67 1 calc PR
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'
As As 0.0499 2.0058 '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'
K K 0.2009 0.2494 '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'
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
As1 As4 As7 97.98(3) . .
As4 As7 As6 106.13(3) . .
As4 As7 As5 107.74(3) . .
As6 As7 As5 68.58(3) . .
As4 As1 As3 104.66(3) . .
As4 As1 As2 102.03(3) . .
As3 As1 As2 98.24(3) . .
As3 As6 Cu1 62.34(3) . .
As3 As6 As7 105.80(3) . .
Cu1 As6 As7 106.20(3) . .
As3 As6 As5 100.29(3) . .
Cu1 As6 As5 56.40(3) . .
As7 As6 As5 55.85(3) . .
As2 As5 As7 103.09(3) . .
As2 As5 Cu1 66.91(3) . .
As7 As5 Cu1 104.62(3) . .
As2 As5 As6 101.56(3) . .
As7 As5 As6 55.57(2) . .
Cu1 As5 As6 54.92(2) . .
As5 As2 Cu1 95.62(3) . 2_557
As5 As2 As1 100.52(3) . .
Cu1 As2 As1 118.07(4) 2_557 .
As5 As2 Cu1 57.95(3) . .
Cu1 As2 Cu1 56.97(3) 2_557 .
As1 As2 Cu1 83.18(3) . .
As6 As3 As1 100.41(3) . .
As6 As3 Cu1 60.02(3) . .
As1 As3 Cu1 88.03(3) . .
As2 Cu1 As6 133.76(4) 2_557 .
As2 Cu1 Cu1 67.32(4) 2_557 2_557
As6 Cu1 Cu1 158.21(6) . 2_557
As2 Cu1 As5 133.35(4) 2_557 .
As6 Cu1 As5 68.68(3) . .
Cu1 Cu1 As5 92.71(5) 2_557 .
As2 Cu1 As3 120.87(4) 2_557 .
As6 Cu1 As3 57.64(3) . .
Cu1 Cu1 As3 120.98(5) 2_557 .
As5 Cu1 As3 105.66(3) . .
As2 Cu1 As2 123.03(3) 2_557 .
As6 Cu1 As2 102.97(3) . .
Cu1 Cu1 As2 55.71(3) 2_557 .
As5 Cu1 As2 55.14(3) . .
As3 Cu1 As2 90.48(3) . .
O11 K1 O13 96.42(13) . .
O11 K1 O15 96.33(12) . .
O13 K1 O15 99.25(12) . .
O11 K1 O12 60.27(11) . .
O13 K1 O12 122.27(13) . .
O15 K1 O12 132.68(12) . .
O11 K1 O16 121.37(12) . .
O13 K1 O16 136.95(13) . .
O15 K1 O16 59.79(11) . .
O12 K1 O16 95.91(12) . .
O11 K1 O14 134.21(13) . .
O13 K1 O14 59.25(13) . .
O15 K1 O14 123.77(13) . .
O12 K1 O14 98.32(12) . .
O16 K1 O14 99.32(13) . .
O11 K1 N11 60.02(12) . .
O13 K1 N11 60.08(13) . .
O15 K1 N11 60.28(12) . .
O12 K1 N11 119.97(13) . .
O16 K1 N11 119.68(12) . .
O14 K1 N11 118.81(14) . .
O11 K1 N12 120.17(13) . .
O13 K1 N12 120.35(14) . .
O15 K1 N12 119.10(13) . .
O12 K1 N12 60.29(13) . .
O16 K1 N12 59.69(13) . .
O14 K1 N12 61.55(14) . .
N11 K1 N12 179.37(15) . .
C113 N11 C101 110.6(5) . .
C113 N11 C107 110.0(5) . .
C101 N11 C107 108.8(5) . .
C113 N11 K1 108.5(3) . .
C101 N11 K1 109.6(3) . .
C107 N11 K1 109.2(4) . .
C118 N12 C112 110.5(5) . .
C118 N12 C106 109.3(5) . .
C112 N12 C106 109.1(5) . .
C118 N12 K1 110.3(3) . .
C112 N12 K1 107.8(4) . .
C106 N12 K1 109.9(3) . .
C102 O11 C103 111.7(4) . .
C102 O11 K1 118.2(3) . .
C103 O11 K1 115.4(3) . .
C105 O12 C104 111.8(4) . .
C105 O12 K1 114.5(3) . .
C104 O12 K1 112.4(3) . .
C108 O13 C109 110.8(5) . .
C108 O13 K1 116.7(3) . .
C109 O13 K1 116.4(4) . .
C111 O14 C110 112.0(5) . .
C111 O14 K1 109.7(3) . .
C110 O14 K1 112.6(4) . .
C114 O15 C115 111.4(4) . .
C114 O15 K1 115.8(3) . .
C115 O15 K1 112.6(3) . .
C117 O16 C116 111.8(5) . .
C117 O16 K1 114.1(4) . .
C116 O16 K1 115.1(3) . .
N11 C101 C102 114.3(5) . .
N11 C101 H10A 108.7 . .
C102 C101 H10A 108.7 . .
N11 C101 H10B 108.7 . .
C102 C101 H10B 108.7 . .
H10A C101 H10B 107.6 . .
O11 C102 C101 109.4(5) . .
O11 C102 H10C 109.8 . .
C101 C102 H10C 109.8 . .
O11 C102 H10D 109.8 . .
C101 C102 H10D 109.8 . .
H10C C102 H10D 108.2 . .
O11 C103 C104 108.6(5) . .
O11 C103 H10E 110.0 . .
C104 C103 H10E 110.0 . .
O11 C103 H10F 110.0 . .
C104 C103 H10F 110.0 . .
H10E C103 H10F 108.4 . .
O12 C104 C103 109.0(5) . .
O12 C104 H10G 109.9 . .
C103 C104 H10G 109.9 . .
O12 C104 H10H 109.9 . .
C103 C104 H10H 109.9 . .
H10G C104 H10H 108.3 . .
O12 C105 C106 109.9(5) . .
O12 C105 H10I 109.7 . .
C106 C105 H10I 109.7 . .
O12 C105 H10J 109.7 . .
C106 C105 H10J 109.7 . .
H10I C105 H10J 108.2 . .
N12 C106 C105 112.9(5) . .
N12 C106 H10K 109.0 . .
C105 C106 H10K 109.0 . .
N12 C106 H10L 109.0 . .
C105 C106 H10L 109.0 . .
H10K C106 H10L 107.8 . .
N11 C107 C108 114.1(5) . .
N11 C107 H10M 108.7 . .
C108 C107 H10M 108.7 . .
N11 C107 H10N 108.7 . .
C108 C107 H10N 108.7 . .
H10M C107 H10N 107.6 . .
O13 C108 C107 109.0(5) . .
O13 C108 H10O 109.9 . .
C107 C108 H10O 109.9 . .
O13 C108 H10P 109.9 . .
C107 C108 H10P 109.9 . .
H10O C108 H10P 108.3 . .
O13 C109 C110 108.0(5) . .
O13 C109 H10Q 110.1 . .
C110 C109 H10Q 110.1 . .
O13 C109 H10R 110.1 . .
C110 C109 H10R 110.1 . .
H10Q C109 H10R 108.4 . .
O14 C110 C109 109.3(5) . .
O14 C110 H11A 109.8 . .
C109 C110 H11A 109.8 . .
O14 C110 H11B 109.8 . .
C109 C110 H11B 109.8 . .
H11A C110 H11B 108.3 . .
O14 C111 C112 111.0(5) . .
O14 C111 H11C 109.4 . .
C112 C111 H11C 109.4 . .
O14 C111 H11D 109.4 . .
C112 C111 H11D 109.4 . .
H11C C111 H11D 108.0 . .
N12 C112 C111 113.3(5) . .
N12 C112 H11E 108.9 . .
C111 C112 H11E 108.9 . .
N12 C112 H11F 108.9 . .
C111 C112 H11F 108.9 . .
H11E C112 H11F 107.7 . .
N11 C113 C114 113.6(5) . .
N11 C113 H11G 108.9 . .
C114 C113 H11G 108.9 . .
N11 C113 H11H 108.9 . .
C114 C113 H11H 108.9 . .
H11G C113 H11H 107.7 . .
O15 C114 C113 109.1(5) . .
O15 C114 H11I 109.9 . .
C113 C114 H11I 109.9 . .
O15 C114 H11J 109.9 . .
C113 C114 H11J 109.9 . .
H11I C114 H11J 108.3 . .
O15 C115 C116 108.2(5) . .
O15 C115 H11K 110.1 . .
C116 C115 H11K 110.1 . .
O15 C115 H11L 110.1 . .
C116 C115 H11L 110.1 . .
H11K C115 H11L 108.4 . .
O16 C116 C115 108.3(5) . .
O16 C116 H11M 110.0 . .
C115 C116 H11M 110.0 . .
O16 C116 H11N 110.0 . .
C115 C116 H11N 110.0 . .
H11M C116 H11N 108.4 . .
O16 C117 C118 108.1(5) . .
O16 C117 H11O 110.1 . .
C118 C117 H11O 110.1 . .
O16 C117 H11P 110.1 . .
C118 C117 H11P 110.1 . .
H11O C117 H11P 108.4 . .
N12 C118 C117 113.4(5) . .
N12 C118 H11Q 108.9 . .
C117 C118 H11Q 108.9 . .
N12 C118 H11R 108.9 . .
C117 C118 H11R 108.9 . .
H11Q C118 H11R 107.7 . .
O21 K2 O24 134.58(13) . .
O21 K2 O22 61.10(12) . .
O24 K2 O22 94.99(12) . .
O21 K2 O26 117.01(13) . .
O24 K2 O26 102.39(12) . .
O22 K2 O26 95.63(12) . .
O21 K2 O25 96.00(12) . .
O24 K2 O25 124.62(12) . .
O22 K2 O25 135.02(12) . .
O26 K2 O25 58.80(11) . .
O21 K2 O23 94.91(12) . .
O24 K2 O23 60.05(11) . .
O22 K2 O23 116.73(12) . .
O26 K2 O23 143.19(12) . .
O25 K2 O23 102.47(12) . .
O21 K2 N22 120.25(13) . .
O24 K2 N22 60.97(12) . .
O22 K2 N22 60.16(13) . .
O26 K2 N22 60.15(13) . .
O25 K2 N22 118.03(13) . .
O23 K2 N22 120.22(13) . .
O21 K2 N21 61.23(13) . .
O24 K2 N21 118.05(12) . .
O22 K2 N21 121.27(13) . .
O26 K2 N21 119.53(13) . .
O25 K2 N21 61.40(12) . .
O23 K2 N21 59.03(12) . .
N22 K2 N21 178.52(13) . .
C207 N21 C201 109.0(5) . .
C207 N21 C213 110.0(5) . .
C201 N21 C213 110.4(5) . .
C207 N21 K2 112.9(3) . .
C201 N21 K2 107.8(3) . .
C213 N21 K2 106.8(3) . .
C212 N22 C218 109.4(5) . .
C212 N22 C206 109.9(5) . .
C218 N22 C206 108.7(5) . .
C212 N22 K2 108.2(3) . .
C218 N22 K2 110.7(3) . .
C206 N22 K2 109.9(4) . .
C202 O21 C203 109.9(5) . .
C202 O21 K2 116.0(3) . .
C203 O21 K2 112.8(3) . .
C205 O22 C204 112.1(5) . .
C205 O22 K2 117.6(3) . .
C204 O22 K2 113.6(3) . .
C208 O23 C209 111.1(4) . .
C208 O23 K2 117.0(3) . .
C209 O23 K2 113.9(3) . .
C211 O24 C210 110.8(4) . .
C211 O24 K2 118.5(3) . .
C210 O24 K2 113.9(3) . .
C215 O25 C214 110.7(5) . .
C215 O25 K2 113.6(3) . .
C214 O25 K2 116.7(3) . .
C217 O26 C216 111.1(5) . .
C217 O26 K2 117.0(3) . .
C216 O26 K2 118.1(3) . .
N21 C201 C202 113.0(5) . .
N21 C201 H20A 109.0 . .
C202 C201 H20A 109.0 . .
N21 C201 H20B 109.0 . .
C202 C201 H20B 109.0 . .
H20A C201 H20B 107.8 . .
O21 C202 C201 109.9(5) . .
O21 C202 H20C 109.7 . .
C201 C202 H20C 109.7 . .
O21 C202 H20D 109.7 . .
C201 C202 H20D 109.7 . .
H20C C202 H20D 108.2 . .
O21 C203 C204 109.3(6) . .
O21 C203 H20E 109.8 . .
C204 C203 H20E 109.8 . .
O21 C203 H20F 109.8 . .
C204 C203 H20F 109.8 . .
H20E C203 H20F 108.3 . .
O22 C204 C203 109.1(5) . .
O22 C204 H20G 109.9 . .
C203 C204 H20G 109.9 . .
O22 C204 H20H 109.9 . .
C203 C204 H20H 109.9 . .
H20G C204 H20H 108.3 . .
O22 C205 C206 109.0(5) . .
O22 C205 H20I 109.9 . .
C206 C205 H20I 109.9 . .
O22 C205 H20J 109.9 . .
C206 C205 H20J 109.9 . .
H20I C205 H20J 108.3 . .
N22 C206 C205 112.8(5) . .
N22 C206 H20K 109.0 . .
C205 C206 H20K 109.0 . .
N22 C206 H20L 109.0 . .
C205 C206 H20L 109.0 . .
H20K C206 H20L 107.8 . .
N21 C207 C208 113.4(5) . .
N21 C207 H20M 108.9 . .
C208 C207 H20M 108.9 . .
N21 C207 H20N 108.9 . .
C208 C207 H20N 108.9 . .
H20M C207 H20N 107.7 . .
O23 C208 C207 108.3(5) . .
O23 C208 H20O 110.0 . .
C207 C208 H20O 110.0 . .
O23 C208 H20P 110.0 . .
C207 C208 H20P 110.0 . .
H20O C208 H20P 108.4 . .
O23 C209 C210 109.1(5) . .
O23 C209 H20Q 109.9 . .
C210 C209 H20Q 109.9 . .
O23 C209 H20R 109.9 . .
C210 C209 H20R 109.9 . .
H20Q C209 H20R 108.3 . .
O24 C210 C209 109.2(5) . .
O24 C210 H21A 109.8 . .
C209 C210 H21A 109.8 . .
O24 C210 H21B 109.8 . .
C209 C210 H21B 109.8 . .
H21A C210 H21B 108.3 . .
O24 C211 C212 110.4(5) . .
O24 C211 H21C 109.6 . .
C212 C211 H21C 109.6 . .
O24 C211 H21D 109.6 . .
C212 C211 H21D 109.6 . .
H21C C211 H21D 108.1 . .
N22 C212 C211 113.6(5) . .
N22 C212 H21E 108.9 . .
C211 C212 H21E 108.9 . .
N22 C212 H21F 108.9 . .
C211 C212 H21F 108.9 . .
H21E C212 H21F 107.7 . .
N21 C213 C214 114.9(5) . .
N21 C213 H21G 108.5 . .
C214 C213 H21G 108.5 . .
N21 C213 H21H 108.5 . .
C214 C213 H21H 108.5 . .
H21G C213 H21H 107.5 . .
O25 C214 C213 110.0(5) . .
O25 C214 H21I 109.7 . .
C213 C214 H21I 109.7 . .
O25 C214 H21J 109.7 . .
C213 C214 H21J 109.7 . .
H21I C214 H21J 108.2 . .
O25 C215 C216 109.6(5) . .
O25 C215 H21K 109.8 . .
C216 C215 H21K 109.8 . .
O25 C215 H21L 109.8 . .
C216 C215 H21L 109.8 . .
H21K C215 H21L 108.2 . .
O26 C216 C215 108.9(5) . .
O26 C216 H21M 109.9 . .
C215 C216 H21M 109.9 . .
O26 C216 H21N 109.9 . .
C215 C216 H21N 109.9 . .
H21M C216 H21N 108.3 . .
O26 C217 C218 108.9(5) . .
O26 C217 H21O 109.9 . .
C218 C217 H21O 109.9 . .
O26 C217 H21P 109.9 . .
C218 C217 H21P 109.9 . .
H21O C217 H21P 108.3 . .
N22 C218 C217 113.8(5) . .
N22 C218 H21Q 108.8 . .
C217 C218 H21Q 108.8 . .
N22 C218 H21R 108.8 . .
C217 C218 H21R 108.8 . .
H21Q C218 H21R 107.7 . .
C1E N1E H1E4 109.5 . .
C1E N1E H1E5 109.5 . .
H1E4 N1E H1E5 109.5 . .
C1E N1E H1E3 109.5 . .
H1E4 N1E H1E3 109.5 . .
H1E5 N1E H1E3 109.5 . .
N1E C1E C2E 109.6(8) . .
N1E C1E H1E1 109.7 . .
C2E C1E H1E1 109.7 . .
N1E C1E H1E2 109.7 . .
C2E C1E H1E2 109.7 . .
H1E1 C1E H1E2 108.2 . .
N2E C2E C1E 108.2(8) . .
N2E C2E H2E1 110.1 . .
C1E C2E H2E1 110.1 . .
N2E C2E H2E2 110.1 . .
C1E C2E H2E2 110.1 . .
H2E1 C2E H2E2 108.4 . .
C2E N2E H2E3 109.5 . .
C2E N2E H2E4 109.5 . .
H2E3 N2E H2E4 109.5 . .
C2E N2E H2E5 109.5 . .
H2E3 N2E H2E5 109.5 . .
H2E4 N2E H2E5 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
As4 As1 2.3605(8) .
As4 As7 2.3650(9) .
As7 As6 2.4561(9) .
As7 As5 2.4645(10) .
As1 As3 2.4228(8) .
As1 As2 2.4458(8) .
As6 As3 2.3750(8) .
As6 Cu1 2.4353(10) .
As6 As5 2.7722(9) .
As5 As2 2.3997(9) .
As5 Cu1 2.4788(11) .
As2 Cu1 2.4089(10) 2_557
As2 Cu1 2.6903(9) .
As3 Cu1 2.4902(9) .
Cu1 As2 2.4089(10) 2_557
Cu1 Cu1 2.4447(15) 2_557
K1 O11 2.811(4) .
K1 O13 2.837(4) .
K1 O15 2.851(4) .
K1 O12 2.852(4) .
K1 O16 2.853(4) .
K1 O14 2.881(4) .
K1 N11 3.024(5) .
K1 N12 3.027(5) .
N11 C113 1.464(8) .
N11 C101 1.475(8) .
N11 C107 1.481(8) .
N12 C118 1.464(9) .
N12 C112 1.475(8) .
N12 C106 1.480(8) .
O11 C102 1.419(7) .
O11 C103 1.426(7) .
O12 C105 1.424(7) .
O12 C104 1.434(7) .
O13 C108 1.412(8) .
O13 C109 1.435(8) .
O14 C111 1.416(8) .
O14 C110 1.421(8) .
O15 C114 1.418(7) .
O15 C115 1.435(7) .
O16 C117 1.421(7) .
O16 C116 1.436(7) .
C101 C102 1.495(9) .
C101 H10A 0.9900 .
C101 H10B 0.9900 .
C102 H10C 0.9900 .
C102 H10D 0.9900 .
C103 C104 1.495(9) .
C103 H10E 0.9900 .
C103 H10F 0.9900 .
C104 H10G 0.9900 .
C104 H10H 0.9900 .
C105 C106 1.501(9) .
C105 H10I 0.9900 .
C105 H10J 0.9900 .
C106 H10K 0.9900 .
C106 H10L 0.9900 .
C107 C108 1.498(10) .
C107 H10M 0.9900 .
C107 H10N 0.9900 .
C108 H10O 0.9900 .
C108 H10P 0.9900 .
C109 C110 1.487(11) .
C109 H10Q 0.9900 .
C109 H10R 0.9900 .
C110 H11A 0.9900 .
C110 H11B 0.9900 .
C111 C112 1.496(11) .
C111 H11C 0.9900 .
C111 H11D 0.9900 .
C112 H11E 0.9900 .
C112 H11F 0.9900 .
C113 C114 1.499(9) .
C113 H11G 0.9900 .
C113 H11H 0.9900 .
C114 H11I 0.9900 .
C114 H11J 0.9900 .
C115 C116 1.496(9) .
C115 H11K 0.9900 .
C115 H11L 0.9900 .
C116 H11M 0.9900 .
C116 H11N 0.9900 .
C117 C118 1.505(10) .
C117 H11O 0.9900 .
C117 H11P 0.9900 .
C118 H11Q 0.9900 .
C118 H11R 0.9900 .
K2 O21 2.789(4) .
K2 O24 2.804(4) .
K2 O22 2.825(4) .
K2 O26 2.833(4) .
K2 O25 2.840(4) .
K2 O23 2.883(4) .
K2 N22 2.993(5) .
K2 N21 3.005(5) .
N21 C207 1.461(8) .
N21 C201 1.468(7) .
N21 C213 1.476(8) .
N22 C212 1.472(8) .
N22 C218 1.475(8) .
N22 C206 1.477(8) .
O21 C202 1.427(8) .
O21 C203 1.437(8) .
O22 C205 1.409(8) .
O22 C204 1.437(8) .
O23 C208 1.433(7) .
O23 C209 1.434(7) .
O24 C211 1.420(7) .
O24 C210 1.427(7) .
O25 C215 1.416(7) .
O25 C214 1.421(7) .
O26 C217 1.424(8) .
O26 C216 1.426(7) .
C201 C202 1.496(9) .
C201 H20A 0.9900 .
C201 H20B 0.9900 .
C202 H20C 0.9900 .
C202 H20D 0.9900 .
C203 C204 1.481(11) .
C203 H20E 0.9900 .
C203 H20F 0.9900 .
C204 H20G 0.9900 .
C204 H20H 0.9900 .
C205 C206 1.510(9) .
C205 H20I 0.9900 .
C205 H20J 0.9900 .
C206 H20K 0.9900 .
C206 H20L 0.9900 .
C207 C208 1.516(8) .
C207 H20M 0.9900 .
C207 H20N 0.9900 .
C208 H20O 0.9900 .
C208 H20P 0.9900 .
C209 C210 1.490(10) .
C209 H20Q 0.9900 .
C209 H20R 0.9900 .
C210 H21A 0.9900 .
C210 H21B 0.9900 .
C211 C212 1.506(9) .
C211 H21C 0.9900 .
C211 H21D 0.9900 .
C212 H21E 0.9900 .
C212 H21F 0.9900 .
C213 C214 1.501(10) .
C213 H21G 0.9900 .
C213 H21H 0.9900 .
C214 H21I 0.9900 .
C214 H21J 0.9900 .
C215 C216 1.477(9) .
C215 H21K 0.9900 .
C215 H21L 0.9900 .
C216 H21M 0.9900 .
C216 H21N 0.9900 .
C217 C218 1.504(9) .
C217 H21O 0.9900 .
C217 H21P 0.9900 .
C218 H21Q 0.9900 .
C218 H21R 0.9900 .
N1E C1E 1.427(12) .
N1E H1E4 0.9100 .
N1E H1E5 0.9100 .
N1E H1E3 0.9100 .
C1E C2E 1.514(13) .
C1E H1E1 0.9900 .
C1E H1E2 0.9900 .
C2E N2E 1.436(11) .
C2E H2E1 0.9900 .
C2E H2E2 0.9900 .
N2E H2E3 0.9100 .
N2E H2E4 0.9100 .
N2E H2E5 0.9100 .
