#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:11:09 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179443 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/40/4334098.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_4334098
loop_
_publ_author_name
'Ayan Patra'
'Tamal K. Sen'
'Atanu Ghorai'
'Ghezai T. Musie'
'Swadhin K. Mandal'
'Utpal Ghosh'
'Manindranath Bera'
_publ_section_title
;
 Synthesis, Structure, Spectroscopic Characterization, and Protein Binding
 Affinity of New Water-Soluble Hetero- and Homometallic Tetranuclear
 [CuII2ZnII2] and [CuII4] Clusters
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2880
_journal_page_last               2890
_journal_paper_doi               10.1021/ic302099y
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C46 H Cu4 K2 N4 O20'
_chemical_formula_weight         1261.87
_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                109.399(4)
_cell_angle_beta                 103.984(4)
_cell_angle_gamma                99.382(4)
_cell_formula_units_Z            3
_cell_length_a                   13.9984(9)
_cell_length_b                   17.3764(12)
_cell_length_c                   18.4280(12)
_cell_measurement_temperature    296(2)
_cell_volume                     3955.1(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0577
_diffrn_reflns_av_sigmaI/netI    0.0824
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            54621
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.24
_exptl_absorpt_coefficient_mu    1.826
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_F_000             1857
_refine_diff_density_max         1.687
_refine_diff_density_min         -1.047
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     979
_refine_ls_number_reflns         17120
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.1217
_refine_ls_R_factor_gt           0.0697
_refine_ls_shift/su_max          3.201
_refine_ls_shift/su_mean         0.049
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1515P)²+10.4036P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1949
_refine_ls_wR_factor_ref         0.2441
_reflns_number_gt                11019
_reflns_number_total             17120
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302099y_si_003.cif
_cod_data_source_block           tks_2
_cod_database_code               4334098
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
C1 C 0.9664(5) 0.8911(3) 0.9726(3) 0.0286(13) Uani 1 1 d .
C2 C 0.9479(6) 0.8835(4) 1.0417(4) 0.0370(16) Uani 1 1 d .
H2 H 0.8831 0.8813 1.0468 0.044 Uiso 1 1 calc R
C3 C 1.0255(7) 0.8794(4) 1.1030(4) 0.0432(18) Uani 1 1 d .
H3 H 1.0117 0.8734 1.1480 0.052 Uiso 1 1 calc R
C4 C 1.1211(6) 0.8840(4) 1.0974(4) 0.0392(17) Uani 1 1 d .
H4 H 1.1720 0.8793 1.1375 0.047 Uiso 1 1 calc R
C5 C 1.1428(6) 0.8959(4) 1.0315(4) 0.0355(15) Uani 1 1 d .
H5 H 1.2091 0.9025 1.0292 0.043 Uiso 1 1 calc R
C6 C 1.0655(5) 0.8978(3) 0.9692(3) 0.0283(14) Uani 1 1 d .
C7 C 0.8809(5) 0.8962(3) 0.9095(3) 0.0288(13) Uani 1 1 d .
H7A H 0.8323 0.9178 0.9348 0.035 Uiso 1 1 calc R
H7B H 0.9078 0.9363 0.8886 0.035 Uiso 1 1 calc R
C8 C 0.7781(6) 0.7527(4) 0.8693(4) 0.0363(16) Uani 1 1 d .
H8A H 0.7165 0.7143 0.8268 0.044 Uiso 1 1 calc R
H8B H 0.7588 0.7830 0.9157 0.044 Uiso 1 1 calc R
C9 C 0.8490(7) 0.7025(4) 0.8931(5) 0.052(2) Uani 1 1 d .
C10 C 1.0946(5) 0.9130(3) 0.9009(3) 0.0254(13) Uani 1 1 d .
C11 C 0.7504(5) 0.8271(4) 0.7780(4) 0.0304(14) Uani 1 1 d .
H11A H 0.7792 0.8781 0.7715 0.037 Uiso 1 1 calc R
H11B H 0.6907 0.8341 0.7947 0.037 Uiso 1 1 calc R
C12 C 0.7197(5) 0.7511(3) 0.6975(4) 0.0282(13) Uani 1 1 d .
H12 H 0.6806 0.7013 0.7016 0.034 Uiso 1 1 calc R
C13 C 0.6560(5) 0.7695(4) 0.6287(4) 0.0302(14) Uani 1 1 d .
H13A H 0.5883 0.7692 0.6331 0.036 Uiso 1 1 calc R
H13B H 0.6879 0.8248 0.6316 0.036 Uiso 1 1 calc R
C14 C 0.5724(5) 0.6228(3) 0.5347(4) 0.0271(13) Uani 1 1 d .
H14A H 0.6005 0.5991 0.5733 0.033 Uiso 1 1 calc R
H14B H 0.5112 0.6369 0.5446 0.033 Uiso 1 1 calc R
C15 C 0.5433(5) 0.5568(4) 0.4506(4) 0.0349(15) Uani 1 1 d .
C16 C 0.5957(5) 0.4966(4) 0.4275(4) 0.0340(14) Uani 1 1 d .
C17 C 0.5625(6) 0.4379(4) 0.3463(4) 0.0406(17) Uani 1 1 d .
H17 H 0.5978 0.3977 0.3305 0.049 Uiso 1 1 calc R
C18 C 0.4790(6) 0.4395(4) 0.2906(4) 0.0428(17) Uani 1 1 d .
H18 H 0.4590 0.4005 0.2373 0.051 Uiso 1 1 calc R
C19 C 0.4242(6) 0.4972(4) 0.3116(4) 0.0376(15) Uani 1 1 d .
H19 H 0.3682 0.4986 0.2732 0.045 Uiso 1 1 calc R
C20 C 0.4549(6) 0.5538(4) 0.3925(4) 0.0394(16) Uani 1 1 d .
H20 H 0.4157 0.5907 0.4085 0.047 Uiso 1 1 calc R
C21 C 0.6870(6) 0.4867(4) 0.4840(5) 0.0394(16) Uani 1 1 d .
C22 C 1.4781(5) 0.7333(4) 0.8664(4) 0.0357(15) Uani 1 1 d .
H22 H 1.5246 0.7802 0.8697 0.043 Uiso 1 1 calc R
C23 C 1.5048(6) 0.6962(4) 0.9214(4) 0.0456(19) Uani 1 1 d .
H23 H 1.5680 0.7186 0.9618 0.055 Uiso 1 1 calc R
C24 C 1.4368(6) 0.6257(5) 0.9158(4) 0.049(2) Uani 1 1 d .
H24 H 1.4532 0.6006 0.9529 0.059 Uiso 1 1 calc R
C25 C 1.3450(6) 0.5933(4) 0.8550(4) 0.0454(18) Uani 1 1 d .
H25 H 1.3003 0.5449 0.8506 0.054 Uiso 1 1 calc R
C26 C 1.3159(5) 0.6298(4) 0.7994(4) 0.0303(14) Uani 1 1 d .
C27 C 1.3834(5) 0.7021(4) 0.8059(3) 0.0278(13) Uani 1 1 d .
C28 C 1.3610(5) 0.7518(4) 0.7524(4) 0.0275(13) Uani 1 1 d .
H28A H 1.4252 0.7825 0.7521 0.033 Uiso 1 1 calc R
H28B H 1.3238 0.7123 0.6972 0.033 Uiso 1 1 calc R
C29 C 1.2150(5) 0.5855(4) 0.7322(4) 0.0281(13) Uani 1 1 d .
C30 C 1.3010(5) 0.8695(4) 0.7343(4) 0.0288(13) Uani 1 1 d .
H30A H 1.3686 0.8866 0.7308 0.035 Uiso 1 1 calc R
H30B H 1.2829 0.9200 0.7629 0.035 Uiso 1 1 calc R
C31 C 1.2244(5) 0.8233(4) 0.6497(4) 0.0278(13) Uani 1 1 d .
H31 H 1.2489 0.7785 0.6171 0.033 Uiso 1 1 calc R
C32 C 1.2094(5) 0.8864(4) 0.6102(4) 0.0317(14) Uani 1 1 d .
H32A H 1.2005 0.9367 0.6481 0.038 Uiso 1 1 calc R
H32B H 1.2693 0.9029 0.5955 0.038 Uiso 1 1 calc R
C33 C 1.0835(5) 0.9175(3) 0.5178(4) 0.0277(13) Uani 1 1 d .
H33A H 1.1391 0.9513 0.5095 0.033 Uiso 1 1 calc R
H33B H 1.0693 0.9536 0.5645 0.033 Uiso 1 1 calc R
C34 C 0.9903(5) 0.8893(3) 0.4445(4) 0.0282(14) Uani 1 1 d .
C35 C 0.8915(5) 0.8739(3) 0.4479(3) 0.0257(13) Uani 1 1 d .
C36 C 0.8088(6) 0.8507(3) 0.3783(4) 0.0311(14) Uani 1 1 d .
H36 H 0.7428 0.8417 0.3812 0.037 Uiso 1 1 calc R
C37 C 0.8243(6) 0.8409(4) 0.3040(4) 0.0388(17) Uani 1 1 d .
H37 H 0.7689 0.8235 0.2572 0.047 Uiso 1 1 calc R
C38 C 0.9220(7) 0.8571(4) 0.3011(4) 0.0440(18) Uani 1 1 d .
H38 H 0.9333 0.8511 0.2520 0.053 Uiso 1 1 calc R
C39 C 1.0036(6) 0.8825(4) 0.3707(4) 0.0342(15) Uani 1 1 d .
H39 H 1.0695 0.8954 0.3681 0.041 Uiso 1 1 calc R
C40 C 1.2865(5) 0.8089(4) 0.9075(3) 0.0282(13) Uani 1 1 d .
C41 C 1.3378(5) 0.8597(4) 0.8676(4) 0.0302(14) Uani 1 1 d .
H41A H 1.3225 0.9142 0.8811 0.036 Uiso 1 1 calc R
H41B H 1.4112 0.8694 0.8877 0.036 Uiso 1 1 calc R
C42 C 1.0420(5) 0.7214(4) 0.4065(4) 0.0316(14) Uani 1 1 d .
C43 C 0.6242(5) 0.7292(4) 0.4810(4) 0.0301(13) Uani 1 1 d .
H43A H 0.6489 0.7902 0.5002 0.036 Uiso 1 1 calc R
H43B H 0.5508 0.7135 0.4558 0.036 Uiso 1 1 calc R
C44 C 0.6738(5) 0.6869(4) 0.4190(4) 0.0321(14) Uani 1 1 d .
C45 C 1.1381(5) 0.7895(4) 0.4655(4) 0.0296(13) Uani 1 1 d .
H45A H 1.1893 0.7630 0.4842 0.036 Uiso 1 1 calc R
H45B H 1.1651 0.8220 0.4376 0.036 Uiso 1 1 calc R
C46 C 0.8685(5) 0.8837(3) 0.5260(3) 0.0266(13) Uani 1 1 d .
Cu1 Cu 1.01756(5) 0.77110(4) 0.55987(4) 0.02099(17) Uani 1 1 d .
Cu2 Cu 1.15196(6) 0.75549(4) 0.75119(4) 0.02312(18) Uani 1 1 d .
Cu3 Cu 0.92038(6) 0.76063(4) 0.78333(4) 0.02344(18) Uani 1 1 d .
Cu4 Cu 0.79001(6) 0.68991(4) 0.56536(4) 0.02234(18) Uani 1 1 d .
K1 K 0.90140(11) 0.55216(7) 0.44779(8) 0.0284(3) Uani 1 1 d .
K2 K 0.80247(12) 0.64464(8) 0.29690(9) 0.0358(3) Uani 1 1 d .
N1 N 0.8262(4) 0.8137(3) 0.8403(3) 0.0264(11) Uani 1 1 d .
N2 N 0.6489(4) 0.7029(3) 0.5502(3) 0.0268(11) Uani 1 1 d .
N3 N 1.3008(4) 0.8131(3) 0.7787(3) 0.0269(11) Uani 1 1 d .
N4 N 1.1176(4) 0.8472(3) 0.5361(3) 0.0250(10) Uani 1 1 d .
O1 O 1.1304(3) 0.7878(2) 0.6575(2) 0.0278(9) Uani 1 1 d .
O2 O 1.1958(3) 0.7623(3) 0.8652(2) 0.0308(10) Uani 1 1 d .
O3 O 1.3296(4) 0.8181(3) 0.9778(3) 0.0370(11) Uani 1 1 d .
O4 O 1.0098(3) 0.7077(2) 0.7328(2) 0.0248(9) Uani 1 1 d .
H4A H 0.9768 0.6897 0.6749 0.030 Uiso 1 1 calc R
H4B H 1.0072 0.6562 0.7430 0.030 Uiso 1 1 calc R
O5 O 0.9276(3) 0.6901(2) 0.5768(2) 0.0219(8) Uani 1 1 d .
H5A H 0.9598 0.6832 0.6270 0.026 Uiso 1 1 calc R
O6 O 0.6986(4) 0.4136(3) 0.4694(4) 0.0586(16) Uani 1 1 d .
O7 O 0.7458(3) 0.5508(3) 0.5418(3) 0.0347(10) Uani 1 1 d .
O8 O 0.9733(3) 0.7035(2) 0.4357(2) 0.0255(9) Uani 1 1 d .
O9 O 1.0336(5) 0.6864(3) 0.3328(3) 0.0488(13) Uani 1 1 d .
O10 O 0.8095(3) 0.7357(2) 0.6816(2) 0.0269(9) Uani 1 1 d .
O11 O 0.7553(3) 0.6675(3) 0.4470(2) 0.0297(9) Uani 1 1 d .
O12 O 0.9139(5) 0.6910(3) 0.8557(4) 0.0547(16) Uani 1 1 d .
O13 O 0.6390(4) 0.6779(3) 0.3479(3) 0.0385(11) Uani 1 1 d .
O14 O 0.8403(6) 0.6735(4) 0.9459(4) 0.0686(19) Uani 1 1 d .
O15 O 1.0312(3) 0.8744(2) 0.8292(2) 0.0278(9) Uani 1 1 d .
O16 O 1.1773(3) 0.9634(2) 0.9156(2) 0.0281(9) Uani 1 1 d .
O17 O 1.1069(4) 0.5987(2) 0.5216(3) 0.0322(10) Uani 1 1 d .
H17A H 1.1302 0.6497 0.5706 0.039 Uiso 1 1 calc R
H17B H 1.1459 0.6031 0.4855 0.039 Uiso 1 1 calc R
O18 O 0.9248(3) 0.8608(2) 0.5759(2) 0.0290(9) Uani 1 1 d .
O19 O 0.7960(4) 0.9131(3) 0.5382(3) 0.0328(10) Uani 1 1 d .
O20 O 0.3040(8) 0.7204(7) 0.0644(7) 0.132(4) Uani 1 1 d .
O21 O 0.2009(6) 0.0042(4) 0.3077(4) 0.076(2) Uani 1 1 d .
O23 O 0.5200(4) 0.9182(3) 0.0649(3) 0.0485(13) Uani 1 1 d .
O24 O 0.5098(15) 0.7216(13) 0.1454(11) 0.258(10) Uani 1 1 d .
O25 O 1.1731(3) 0.6265(2) 0.6952(2) 0.0302(10) Uani 1 1 d .
O26 O 0.3910(9) 0.0197(8) 0.2796(7) 0.137(4) Uani 1 1 d .
O27 O 0.3471(4) 0.0789(3) 0.0285(3) 0.0544(15) Uani 1 1 d .
O28 O 0.4421(5) 0.0436(4) 0.1542(3) 0.0672(18) Uani 1 1 d .
O29 O 0.7634(7) 0.7469(5) 0.0784(5) 0.094(3) Uani 1 1 d .
O30 O 0.8665(8) 0.5629(8) 0.1227(8) 0.147(5) Uani 1 1 d .
O32 O 0.9142(5) 0.3610(4) 0.1038(5) 0.070(2) Uani 1 1 d .
O33 O 0.6983(10) 0.6353(6) 0.1409(5) 0.132(4) Uani 1 1 d .
O35 O 0.8095(5) 0.9403(5) 0.1768(4) 0.0690(19) Uani 1 1 d .
O36 O 0.4707(7) 0.7137(8) 0.2795(6) 0.132(4) Uani 1 1 d .
O38 O 0.8783(15) 0.2482(13) 0.7604(10) 0.239(9) Uani 1 1 d .
O39 O 0.1363(5) 0.5884(3) 0.0148(3) 0.0391(13) Uani 1 1 d .
O40 O 0.6359(9) 0.9656(9) 0.4723(8) 0.171(6) Uani 1 1 d .
O41 O 0.5325(12) 0.9085(13) 0.3109(9) 0.228(8) Uani 1 1 d .
O42 O 0.6220(7) 0.8821(7) 0.1865(7) 0.139(5) Uani 1 1 d .
O43 O 0.8234(4) 0.4907(2) 0.2820(3) 0.0348(10) Uani 1 1 d .
O44 O 0.9957(5) 0.5233(2) 0.2346(3) 0.0068(14) Uani 1 1 d .
O46 O 0.7250(19) 0.1291(17) 0.679(3) 0.44(2) Uani 1 1 d .
O47 O 0.9937(10) 0.5226(8) 0.2350(8) 0.082(4) Uani 1 1 d .
O48 O 0.5300(13) 0.1217(11) 0.4237(12) 0.223(8) Uani 1 1 d .
O49 O 0.3588(8) 0.7251(7) 0.4970(8) 0.135(4) Uani 1 1 d .
O50 O 0.4321(13) 0.9027(16) 0.4328(15) 0.297(14) Uani 1 1 d .
O51 O 0.3125(17) 0.7056(19) 0.3350(15) 0.342(17) Uani 1 1 d .
O52 O 0.1299(7) 0.4651(5) 0.3229(5) 0.109(3) Uani 1 1 d .
O53 O 0.0110(5) 0.0358(3) 0.2656(3) 0.0537(15) Uani 1 1 d .
O54 O 0.129(2) 0.5068(17) 0.141(3) 0.61(4) Uani 1 1 d .
O55 O 0.0000 0.5000 0.0000 0.53(5) Uani 1 2 d S
O56 O 0.0025(9) 0.6641(7) 0.0768(7) 0.132(4) Uani 1 1 d .
O57 O 0.217(9) 0.530(6) 0.132(6) 1.53(15) Uani 1 1 d .
K3 K 0.389(4) 0.537(2) 0.073(2) 1.16(5) Uani 1 1 d .
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'
O O 0.0106 0.0060 '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'
Cu Cu 0.3201 1.2651 '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
C6 C1 C2 117.6(6) . .
C6 C1 C7 123.8(5) . .
C2 C1 C7 118.5(6) . .
C3 C2 C1 120.8(7) . .
C3 C2 H2 119.6 . .
C1 C2 H2 119.6 . .
C4 C3 C2 120.5(6) . .
C4 C3 H3 119.7 . .
C2 C3 H3 119.7 . .
C3 C4 C5 119.8(7) . .
C3 C4 H4 120.1 . .
C5 C4 H4 120.1 . .
C4 C5 C6 120.1(7) . .
C4 C5 H5 120.0 . .
C6 C5 H5 119.9 . .
C1 C6 C5 121.0(6) . .
C1 C6 C10 121.5(6) . .
C5 C6 C10 117.4(6) . .
N1 C7 C1 114.0(5) . .
N1 C7 H7A 108.8 . .
C1 C7 H7A 108.7 . .
N1 C7 H7B 108.7 . .
C1 C7 H7B 108.8 . .
H7A C7 H7B 107.6 . .
N1 C8 C9 111.7(6) . .
N1 C8 H8A 109.3 . .
C9 C8 H8A 109.3 . .
N1 C8 H8B 109.3 . .
C9 C8 H8B 109.3 . .
H8A C8 H8B 107.9 . .
O14 C9 O12 124.1(8) . .
O14 C9 C8 120.0(7) . .
O12 C9 C8 115.9(6) . .
O16 C10 O15 122.3(5) . .
O16 C10 C6 119.6(5) . .
O15 C10 C6 118.0(5) . .
N1 C11 C12 109.5(5) . .
N1 C11 H11A 109.8 . .
C12 C11 H11A 109.8 . .
N1 C11 H11B 109.8 . .
C12 C11 H11B 109.8 . .
H11A C11 H11B 108.2 . .
O10 C12 C11 107.9(5) . .
O10 C12 C13 109.1(5) . .
C11 C12 C13 110.6(5) . .
O10 C12 H12 109.7 . .
C11 C12 H12 109.7 . .
C13 C12 H12 109.7 . .
N2 C13 C12 108.3(5) . .
N2 C13 H13A 110.0 . .
C12 C13 H13A 110.0 . .
N2 C13 H13B 110.1 . .
C12 C13 H13B 110.0 . .
H13A C13 H13B 108.4 . .
C15 C14 N2 114.3(5) . .
C15 C14 H14A 108.7 . .
N2 C14 H14A 108.7 . .
C15 C14 H14B 108.7 . .
N2 C14 H14B 108.7 . .
H14A C14 H14B 107.6 . .
C16 C15 C20 118.1(6) . .
C16 C15 C14 124.0(6) . .
C20 C15 C14 117.8(6) . .
C15 C16 C17 119.4(7) . .
C15 C16 C21 124.8(6) . .
C17 C16 C21 115.9(6) . .
C18 C17 C16 120.9(7) . .
C18 C17 H17 119.6 . .
C16 C17 H17 119.6 . .
C17 C18 C19 121.4(6) . .
C17 C18 H18 119.3 . .
C19 C18 H18 119.3 . .
C18 C19 C20 118.0(7) . .
C18 C19 H19 121.0 . .
C20 C19 H19 121.0 . .
C19 C20 C15 122.0(7) . .
C19 C20 H20 119.0 . .
C15 C20 H20 119.0 . .
O7 C21 O6 123.8(7) . .
O7 C21 C16 118.6(6) . .
O6 C21 C16 117.7(6) . .
C23 C22 C27 121.7(7) . .
C23 C22 H22 119.1 . .
C27 C22 H22 119.2 . .
C24 C23 C22 119.4(7) . .
C24 C23 H23 120.3 . .
C22 C23 H23 120.3 . .
C25 C24 C23 119.0(7) . .
C25 C24 H24 120.5 . .
C23 C24 H24 120.5 . .
C24 C25 C26 122.6(7) . .
C24 C25 H25 118.7 . .
C26 C25 H25 118.7 . .
C25 C26 C27 118.5(6) . .
C25 C26 C29 117.7(6) . .
C27 C26 C29 123.7(6) . .
C26 C27 C22 118.7(6) . .
C26 C27 C28 124.9(5) . .
C22 C27 C28 116.4(6) . .
N3 C28 C27 113.9(5) . .
N3 C28 H28A 108.8 . .
C27 C28 H28A 108.8 . .
N3 C28 H28B 108.8 . .
C27 C28 H28B 108.8 . .
H28A C28 H28B 107.7 . .
O25 C29 O43 123.7(6) . 2_766
O25 C29 C26 119.1(5) . .
O43 C29 C26 117.1(5) 2_766 .
O25 C29 K1 76.0(3) . 2_766
O43 C29 K1 57.7(3) 2_766 2_766
C26 C29 K1 146.7(4) . 2_766
N3 C30 C31 109.2(5) . .
N3 C30 H30A 109.9 . .
C31 C30 H30A 109.8 . .
N3 C30 H30B 109.8 . .
C31 C30 H30B 109.8 . .
H30A C30 H30B 108.3 . .
O1 C31 C30 107.9(5) . .
O1 C31 C32 109.4(5) . .
C30 C31 C32 108.9(5) . .
O1 C31 H31 110.2 . .
C30 C31 H31 110.2 . .
C32 C31 H31 110.2 . .
N4 C32 C31 109.6(5) . .
N4 C32 H32A 109.7 . .
C31 C32 H32A 109.8 . .
N4 C32 H32B 109.8 . .
C31 C32 H32B 109.7 . .
H32A C32 H32B 108.2 . .
N4 C33 C34 114.6(5) . .
N4 C33 H33A 108.6 . .
C34 C33 H33A 108.6 . .
N4 C33 H33B 108.6 . .
C34 C33 H33B 108.6 . .
H33A C33 H33B 107.6 . .
C39 C34 C35 118.2(6) . .
C39 C34 C33 118.6(6) . .
C35 C34 C33 123.1(5) . .
C34 C35 C36 120.1(6) . .
C34 C35 C46 122.5(5) . .
C36 C35 C46 117.3(6) . .
C35 C36 C37 120.5(7) . .
C35 C36 H36 119.8 . .
C37 C36 H36 119.7 . .
C38 C37 C36 119.2(7) . .
C38 C37 H37 120.4 . .
C36 C37 H37 120.4 . .
C37 C38 C39 120.0(6) . .
C37 C38 H38 120.0 . .
C39 C38 H38 120.0 . .
C34 C39 C38 122.0(7) . .
C34 C39 H39 119.0 . .
C38 C39 H39 119.0 . .
O3 C40 O2 124.3(6) . .
O3 C40 C41 120.2(6) . .
O2 C40 C41 115.4(5) . .
N3 C41 C40 109.8(5) . .
N3 C41 H41A 109.7 . .
C40 C41 H41A 109.7 . .
N3 C41 H41B 109.7 . .
C40 C41 H41B 109.7 . .
H41A C41 H41B 108.2 . .
O8 C42 O9 123.1(6) . .
O8 C42 C45 116.3(5) . .
O9 C42 C45 120.6(6) . .
N2 C43 C44 110.0(5) . .
N2 C43 H43A 109.7 . .
C44 C43 H43A 109.7 . .
N2 C43 H43B 109.7 . .
C44 C43 H43B 109.7 . .
H43A C43 H43B 108.2 . .
O13 C44 O11 123.8(6) . .
O13 C44 C43 120.1(6) . .
O11 C44 C43 115.9(5) . .
N4 C45 C42 111.6(5) . .
N4 C45 H45A 109.3 . .
C42 C45 H45A 109.3 . .
N4 C45 H45B 109.3 . .
C42 C45 H45B 109.3 . .
H45A C45 H45B 108.0 . .
O19 C46 O18 123.4(5) . .
O19 C46 C35 118.9(5) . .
O18 C46 C35 117.7(5) . .
O5 Cu1 O1 92.66(17) . .
O5 Cu1 N4 174.33(18) . .
O1 Cu1 N4 86.93(19) . .
O5 Cu1 O8 93.84(16) . .
O1 Cu1 O8 137.61(17) . .
N4 Cu1 O8 82.72(18) . .
O5 Cu1 O18 93.88(17) . .
O1 Cu1 O18 116.27(16) . .
N4 Cu1 O18 91.37(18) . .
O8 Cu1 O18 105.00(15) . .
O5 Cu1 K1 47.39(11) . .
O1 Cu1 K1 109.66(12) . .
N4 Cu1 K1 127.58(14) . .
O8 Cu1 K1 51.12(11) . .
O18 Cu1 K1 120.48(12) . .
O4 Cu2 O1 96.18(17) . .
O4 Cu2 O2 93.84(18) . .
O1 Cu2 O2 161.51(17) . .
O4 Cu2 N3 175.32(18) . .
O1 Cu2 N3 85.64(19) . .
O2 Cu2 N3 83.27(19) . .
O4 Cu2 O25 90.96(17) . .
O1 Cu2 O25 99.87(16) . .
O2 Cu2 O25 95.46(16) . .
N3 Cu2 O25 92.98(18) . .
O4 Cu3 O10 96.52(17) . .
O4 Cu3 N1 177.34(18) . .
O10 Cu3 N1 85.16(18) . .
O4 Cu3 O15 88.15(17) . .
O10 Cu3 O15 117.01(17) . .
N1 Cu3 O15 92.92(18) . .
O4 Cu3 O12 95.75(18) . .
O10 Cu3 O12 122.9(2) . .
N1 Cu3 O12 81.60(19) . .
O15 Cu3 O12 118.9(2) . .
O5 Cu4 O10 95.26(17) . .
O5 Cu4 N2 172.71(18) . .
O10 Cu4 N2 86.41(19) . .
O5 Cu4 O11 93.13(17) . .
O10 Cu4 O11 165.66(17) . .
N2 Cu4 O11 83.86(19) . .
O5 Cu4 O7 91.70(16) . .
O10 Cu4 O7 98.47(17) . .
N2 Cu4 O7 95.07(18) . .
O11 Cu4 O7 92.87(17) . .
O5 Cu4 K1 48.35(11) . .
O10 Cu4 K1 132.34(13) . .
N2 Cu4 K1 133.96(14) . .
O11 Cu4 K1 61.33(13) . .
O7 Cu4 K1 60.52(12) . .
O5 K1 O17 77.54(13) . .
O5 K1 O43 139.91(13) . .
O17 K1 O43 120.04(14) . .
O5 K1 O8 64.66(12) . .
O17 K1 O8 74.16(13) . .
O43 K1 O8 84.78(12) . .
O5 K1 O17 114.55(13) . 2_766
O17 K1 O17 88.26(13) . 2_766
O43 K1 O17 102.43(13) . 2_766
O8 K1 O17 162.24(14) . 2_766
O5 K1 O11 58.32(12) . .
O17 K1 O11 128.00(12) . .
O43 K1 O11 85.57(12) . .
O8 K1 O11 63.38(12) . .
O17 K1 O11 132.70(13) 2_766 .
O5 K1 O7 61.99(12) . .
O17 K1 O7 122.91(13) . .
O43 K1 O7 116.85(14) . .
O8 K1 O7 116.09(12) . .
O17 K1 O7 75.41(12) 2_766 .
O11 K1 O7 59.99(12) . .
O5 K1 O25 166.98(13) . 2_766
O17 K1 O25 112.12(12) . 2_766
O43 K1 O25 43.65(11) . 2_766
O8 K1 O25 125.37(12) . 2_766
O17 K1 O25 58.88(12) 2_766 2_766
O11 K1 O25 116.41(12) . 2_766
O7 K1 O25 104.99(12) . 2_766
O5 K1 C29 154.83(15) . 2_766
O17 K1 C29 124.95(15) . 2_766
O43 K1 C29 22.82(14) . 2_766
O8 K1 C29 107.58(14) . 2_766
O17 K1 C29 80.28(14) 2_766 2_766
O11 K1 C29 96.57(14) . 2_766
O7 K1 C29 105.89(15) . 2_766
O25 K1 C29 22.85(13) 2_766 2_766
O5 K1 Cu4 32.06(9) . .
O17 K1 Cu4 109.50(10) . .
O43 K1 Cu4 119.33(10) . .
O8 K1 Cu4 76.88(9) . .
O17 K1 Cu4 112.26(10) 2_766 .
O11 K1 Cu4 34.65(8) . .
O7 K1 Cu4 39.43(8) . .
O25 K1 Cu4 136.82(10) 2_766 .
C29 K1 Cu4 124.75(12) 2_766 .
O5 K1 Cu1 31.62(8) . .
O17 K1 Cu1 63.34(9) . .
O43 K1 Cu1 120.02(10) . .
O8 K1 Cu1 35.76(8) . .
O17 K1 Cu1 136.45(10) 2_766 .
O11 K1 Cu1 64.67(8) . .
O7 K1 Cu1 92.42(8) . .
O25 K1 Cu1 160.39(9) 2_766 .
C29 K1 Cu1 142.76(11) 2_766 .
Cu4 K1 Cu1 56.02(2) . .
O5 K1 K2 94.83(9) . .
O17 K1 K2 116.98(10) . .
O43 K1 K2 45.33(9) . .
O8 K1 K2 47.95(9) . .
O17 K1 K2 145.37(10) 2_766 .
O11 K1 K2 49.25(8) . .
O7 K1 K2 105.51(10) . .
O25 K1 K2 88.47(8) 2_766 .
C29 K1 K2 66.01(11) 2_766 .
Cu4 K1 K2 82.73(4) . .
Cu1 K1 K2 78.06(3) . .
O43 K2 O13 112.65(15) . .
O43 K2 O8 85.39(13) . .
O13 K2 O8 107.08(13) . .
O43 K2 O33 107.7(2) . .
O13 K2 O33 90.3(3) . .
O8 K2 O33 152.6(2) . .
O43 K2 O11 90.48(14) . .
O13 K2 O11 45.89(12) . .
O8 K2 O11 65.39(12) . .
O33 K2 O11 136.1(3) . .
O43 K2 O9 82.81(15) . .
O13 K2 O9 148.00(14) . .
O8 K2 O9 44.11(13) . .
O33 K2 O9 112.3(3) . .
O11 K2 O9 109.44(13) . .
O43 K2 K1 46.88(10) . .
O13 K2 K1 95.69(10) . .
O8 K2 K1 47.12(8) . .
O33 K2 K1 154.05(19) . .
O11 K2 K1 53.46(9) . .
O9 K2 K1 74.15(10) . .
C11 N1 C8 111.6(5) . .
C11 N1 C7 109.6(4) . .
C8 N1 C7 110.2(5) . .
C11 N1 Cu3 105.4(3) . .
C8 N1 Cu3 107.3(4) . .
C7 N1 Cu3 112.7(4) . .
C43 N2 C13 113.2(5) . .
C43 N2 C14 111.1(5) . .
C13 N2 C14 109.4(5) . .
C43 N2 Cu4 105.9(4) . .
C13 N2 Cu4 104.2(4) . .
C14 N2 Cu4 112.7(4) . .
C30 N3 C41 112.8(4) . .
C30 N3 C28 109.8(5) . .
C41 N3 C28 111.4(5) . .
C30 N3 Cu2 104.8(4) . .
C41 N3 Cu2 105.4(4) . .
C28 N3 Cu2 112.5(4) . .
C45 N4 C33 110.3(4) . .
C45 N4 C32 112.7(5) . .
C33 N4 C32 107.3(4) . .
C45 N4 Cu1 103.9(3) . .
C33 N4 Cu1 116.1(4) . .
C32 N4 Cu1 106.5(4) . .
C31 O1 Cu2 111.6(3) . .
C31 O1 Cu1 108.7(3) . .
Cu2 O1 Cu1 138.9(2) . .
C40 O2 Cu2 114.2(4) . .
Cu3 O4 Cu2 127.6(2) . .
Cu3 O4 H4A 105.4 . .
Cu2 O4 H4A 105.4 . .
Cu3 O4 H4B 105.4 . .
Cu2 O4 H4B 105.4 . .
H4A O4 H4B 106.0 . .
Cu4 O5 Cu1 122.3(2) . .
Cu4 O5 K1 99.59(16) . .
Cu1 O5 K1 100.99(15) . .
Cu4 O5 H5A 110.8 . .
Cu1 O5 H5A 110.8 . .
K1 O5 H5A 110.8 . .
C21 O7 Cu4 134.5(5) . .
C21 O7 K1 89.9(4) . .
Cu4 O7 K1 80.04(13) . .
C42 O8 Cu1 111.8(4) . .
C42 O8 K1 127.7(3) . .
Cu1 O8 K1 93.12(14) . .
C42 O8 K2 99.7(4) . .
Cu1 O8 K2 140.9(2) . .
K1 O8 K2 84.93(12) . .
C42 O9 K2 87.7(4) . .
C12 O10 Cu4 111.7(3) . .
C12 O10 Cu3 111.3(3) . .
Cu4 O10 Cu3 136.9(2) . .
C44 O11 Cu4 113.4(4) . .
C44 O11 K2 90.1(4) . .
Cu4 O11 K2 154.3(2) . .
C44 O11 K1 155.1(4) . .
Cu4 O11 K1 84.03(14) . .
K2 O11 K1 77.29(11) . .
C9 O12 Cu3 114.1(5) . .
C44 O13 K2 99.1(4) . .
C10 O15 Cu3 128.1(4) . .
K1 O17 K1 91.74(13) . 2_766
K1 O17 H17A 113.3 . .
K1 O17 H17A 113.3 2_766 .
K1 O17 H17B 113.3 . .
K1 O17 H17B 113.3 2_766 .
H17A O17 H17B 110.7 . .
C46 O18 Cu1 132.2(4) . .
C29 O25 Cu2 126.6(4) . .
C29 O25 K1 81.2(3) . 2_766
Cu2 O25 K1 149.34(18) . 2_766
C29 O43 K2 150.4(4) 2_766 .
C29 O43 K1 99.5(4) 2_766 .
K2 O43 K1 87.80(12) . .
O54 O57 K3 164(8) . .
O57 K3 O24 106(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.392(10) .
C1 C2 1.402(9) .
C1 C7 1.491(9) .
C2 C3 1.395(10) .
C2 H2 0.9300 .
C3 C4 1.358(11) .
C3 H3 0.9300 .
C4 C5 1.389(9) .
C4 H4 0.9300 .
C5 C6 1.388(9) .
C5 H5 0.9300 .
C6 C10 1.501(8) .
C7 N1 1.491(7) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 N1 1.477(8) .
C8 C9 1.505(11) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 O14 1.256(9) .
C9 O12 1.270(9) .
C10 O16 1.241(7) .
C10 O15 1.278(7) .
C11 N1 1.472(8) .
C11 C12 1.529(7) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 O10 1.404(7) .
C12 C13 1.523(9) .
C12 H12 0.9800 .
C13 N2 1.491(7) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C15 1.499(8) .
C14 N2 1.505(7) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C16 1.385(9) .
C15 C20 1.408(10) .
C16 C17 1.410(9) .
C16 C21 1.514(10) .
C17 C18 1.367(11) .
C17 H17 0.9300 .
C18 C19 1.372(10) .
C18 H18 0.9300 .
C19 C20 1.399(9) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 O7 1.243(8) .
C21 O6 1.254(8) .
C22 C23 1.382(10) .
C22 C27 1.395(9) .
C22 H22 0.9300 .
C23 C24 1.382(11) .
C23 H23 0.9300 .
C24 C25 1.370(10) .
C24 H24 0.9300 .
C25 C26 1.390(9) .
C25 H25 0.9300 .
C26 C27 1.393(9) .
C26 C29 1.514(9) .
C27 C28 1.525(8) .
C28 N3 1.493(7) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 O25 1.256(7) .
C29 O43 1.257(7) 2_766
C29 K1 3.197(6) 2_766
C30 N3 1.472(7) .
C30 C31 1.518(8) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 O1 1.420(7) .
C31 C32 1.519(8) .
C31 H31 0.9800 .
C32 N4 1.492(8) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 N4 1.490(7) .
C33 C34 1.506(9) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 C39 1.384(9) .
C34 C35 1.387(9) .
C35 C36 1.391(9) .
C35 C46 1.510(8) .
C36 C37 1.396(9) .
C36 H36 0.9300 .
C37 C38 1.369(11) .
C37 H37 0.9300 .
C38 C39 1.377(10) .
C38 H38 0.9300 .
C39 H39 0.9300 .
C40 O3 1.233(7) .
C40 O2 1.282(8) .
C40 C41 1.520(9) .
C41 N3 1.475(7) .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C42 O8 1.255(8) .
C42 O9 1.256(8) .
C42 C45 1.520(9) .
C43 N2 1.477(8) .
C43 C44 1.523(9) .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C44 O13 1.228(7) .
C44 O11 1.280(8) .
C45 N4 1.480(7) .
C45 H45A 0.9700 .
C45 H45B 0.9700 .
C46 O19 1.242(7) .
C46 O18 1.274(7) .
Cu1 O5 1.890(4) .
Cu1 O1 1.986(4) .
Cu1 N4 1.994(5) .
Cu1 O8 2.071(4) .
Cu1 O18 2.177(4) .
Cu1 K1 3.5389(14) .
Cu2 O4 1.926(4) .
Cu2 O1 1.959(4) .
Cu2 O2 1.998(4) .
Cu2 N3 2.018(5) .
Cu2 O25 2.237(4) .
Cu3 O4 1.911(4) .
Cu3 O10 1.987(4) .
Cu3 N1 2.028(5) .
Cu3 O15 2.070(4) .
Cu3 O12 2.085(5) .
Cu4 O5 1.885(4) .
Cu4 O10 1.952(4) .
Cu4 N2 1.988(5) .
Cu4 O11 2.002(4) .
Cu4 O7 2.258(4) .
Cu4 K1 3.5014(15) .
K1 O5 2.653(4) .
K1 O17 2.721(5) .
K1 O43 2.739(5) .
K1 O8 2.759(4) .
K1 O17 2.849(4) 2_766
K1 O11 3.089(4) .
K1 O7 3.095(5) .
K1 O25 3.139(4) 2_766
K1 C29 3.197(6) 2_766
K1 K2 3.7502(19) .
K2 O43 2.669(4) .
K2 O13 2.751(5) .
K2 O8 2.796(4) .
K2 O33 2.829(9) .
K2 O11 2.913(4) .
K2 O9 3.051(6) .
O4 H4A 0.9700 .
O4 H4B 0.9700 .
O5 H5A 0.9800 .
O17 K1 2.849(4) 2_766
O17 H17A 0.9700 .
O17 H17B 0.9700 .
O24 K3 3.04(5) .
O25 K1 3.139(4) 2_766
O43 C29 1.257(7) 2_766
O54 O57 1.31(13) .
O57 K3 2.87(14) .
