#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/42/7114215.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_7114215
loop_
_publ_author_name
'Murugesu, Muralee'
'Anson, Christopher E.'
'Powell, Annie K.'
_publ_section_title
;
 Engineering of ferrimagnetic Cu12-cluster arrays through supramolecular
 interactionsElectronic supplementary information (ESI) available: \cT vs.
 T plot for K+ salt 1b at magnetic fields of 1 and 10 kOe. See
 http://www.rsc.org/suppdata/cc/b2/b201585b/
;
_journal_issue                   10
_journal_name_full               'Chemical Communications'
_journal_page_first              1054
_journal_paper_doi               10.1039/b201585b
_journal_year                    2002
_chemical_formula_sum            'C86.5 H128 Cu12 N6 O59.5 Rb2'
_chemical_formula_weight         3137.37
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 105.403(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   35.956(3)
_cell_length_b                   12.3567(7)
_cell_length_c                   26.9198(18)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      21.97
_cell_measurement_theta_min      2.02
_cell_volume                     11530.8(15)
_computing_cell_refinement       'IPDS 2.92 (Stoe & Cie GmbH, 1999)'
_computing_data_collection       'IPDS 2.92 (Stoe & Cie GmbH, 1999)'
_computing_data_reduction        'IPDS 2.92 (Stoe & Cie GmbH, 1999)'
_computing_molecular_graphics    'SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_computing_publication_material  'SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_computing_structure_refinement  'SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_computing_structure_solution    'SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.901
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'area detector'
_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  0.0793
_diffrn_reflns_av_sigmaI/netI    0.1705
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            44621
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.89
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    3.104
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.807
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6348
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.680
_refine_diff_density_min         -0.826
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.809
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1477
_refine_ls_number_reflns         20031
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.809
_refine_ls_R_factor_all          0.1391
_refine_ls_R_factor_gt           0.0625
_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)+(0.0804P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1416
_refine_ls_wR_factor_ref         0.1624
_reflns_number_gt                8964
_reflns_number_total             20031
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b201585b.txt
_cod_data_source_block           cu183a
_cod_original_cell_volume        11530.8(14)
_cod_original_formula_sum        'C86.50 H128 Cu12 N6 O59.50 Rb2'
_cod_database_code               7114215
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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
Cu1 Cu 0.15038(4) 0.52899(9) 0.42164(4) 0.0295(3) Uani 1 1 d .
Cu2 Cu 0.12546(4) 0.62924(9) 0.31167(4) 0.0295(3) Uani 1 1 d .
Cu3 Cu 0.13062(4) 0.37591(9) 0.32489(4) 0.0291(3) Uani 1 1 d .
Cu4 Cu 0.37045(4) 0.55219(10) 0.41725(4) 0.0302(3) Uani 1 1 d .
Cu5 Cu 0.34683(4) 0.64891(9) 0.30570(4) 0.0321(3) Uani 1 1 d .
Cu6 Cu 0.35304(4) 0.39484(9) 0.32223(4) 0.0319(3) Uani 1 1 d .
Cu7 Cu 0.21012(4) 0.80892(10) 0.38755(4) 0.0323(3) Uani 1 1 d .
Cu8 Cu 0.29182(4) 0.81738(9) 0.38445(4) 0.0332(3) Uani 1 1 d .
Cu9 Cu 0.17599(4) 0.44281(10) 0.21250(4) 0.0340(3) Uani 1 1 d .
Cu10 Cu 0.25861(4) 0.44859(10) 0.21135(4) 0.0362(3) Uani 1 1 d .
Cu11 Cu 0.22990(4) 0.30039(10) 0.45347(4) 0.0333(3) Uani 1 1 d .
Cu12 Cu 0.31216(4) 0.30999(10) 0.45413(4) 0.0351(3) Uani 1 1 d .
O1 O 0.1584(2) 0.5130(5) 0.3514(2) 0.0302(16) Uani 1 1 d .
C1 C 0.1990(3) 0.5152(8) 0.3511(3) 0.035(2) Uani 1 1 d .
H1A H 0.2127 0.4549 0.3717 0.052 Uiso 1 1 calc R
H1B H 0.2107 0.5838 0.3657 0.052 Uiso 1 1 calc R
H1C H 0.2009 0.5083 0.3155 0.052 Uiso 1 1 calc R
O2 O 0.3326(2) 0.5304(5) 0.3480(2) 0.0292(15) Uani 1 1 d .
C2 C 0.2933(3) 0.5253(8) 0.3489(4) 0.036(2) Uani 1 1 d .
H2A H 0.2898 0.4648 0.3708 0.053 Uiso 1 1 calc R
H2B H 0.2770 0.5143 0.3138 0.053 Uiso 1 1 calc R
H2C H 0.2861 0.5931 0.3628 0.053 Uiso 1 1 calc R
O3 O 0.2602(2) 0.8305(5) 0.4304(2) 0.0386(18) Uani 1 1 d .
C3 C 0.2721(3) 0.8291(10) 0.4840(4) 0.046(3) Uani 1 1 d .
H3A H 0.2497 0.8383 0.4978 0.070 Uiso 1 1 calc R
H3B H 0.2904 0.8882 0.4963 0.070 Uiso 1 1 calc R
H3C H 0.2846 0.7598 0.4958 0.070 Uiso 1 1 calc R
O4 O 0.2418(2) 0.7945(5) 0.3411(2) 0.0378(17) Uani 1 1 d .
C4 C 0.2308(3) 0.7612(9) 0.2888(4) 0.041(3) Uani 1 1 d .
H4A H 0.2535 0.7613 0.2751 0.061 Uiso 1 1 calc R
H4B H 0.2114 0.8112 0.2688 0.061 Uiso 1 1 calc R
H4C H 0.2200 0.6880 0.2865 0.061 Uiso 1 1 calc R
O5 O 0.2231(2) 0.3694(5) 0.2392(2) 0.0413(18) Uani 1 1 d .
C5 C 0.2322(4) 0.2862(9) 0.2776(4) 0.046(3) Uani 1 1 d .
H5A H 0.2594 0.2661 0.2838 0.069 Uiso 1 1 calc R
H5B H 0.2160 0.2228 0.2656 0.069 Uiso 1 1 calc R
H5C H 0.2275 0.3130 0.3097 0.069 Uiso 1 1 calc R
O6 O 0.2108(2) 0.5182(6) 0.1833(2) 0.0412(18) Uani 1 1 d .
C6 C 0.2055(4) 0.6227(9) 0.1616(4) 0.056(3) Uani 1 1 d .
H6A H 0.1779 0.6385 0.1496 0.084 Uiso 1 1 calc R
H6B H 0.2169 0.6261 0.1324 0.084 Uiso 1 1 calc R
H6C H 0.2180 0.6760 0.1876 0.084 Uiso 1 1 calc R
O7 O 0.2706(2) 0.2122(5) 0.4448(3) 0.0420(18) Uani 1 1 d .
C7 C 0.2681(5) 0.1148(10) 0.4193(5) 0.074(4) Uani 1 1 d .
H7A H 0.2438 0.0790 0.4194 0.110 Uiso 1 1 calc R
H7B H 0.2898 0.0686 0.4368 0.110 Uiso 1 1 calc R
H7C H 0.2690 0.1274 0.3837 0.110 Uiso 1 1 calc R
O8 O 0.2734(2) 0.3947(5) 0.4729(2) 0.0355(16) Uani 1 1 d .
C8 C 0.2741(3) 0.5064(8) 0.4833(4) 0.035(2) Uani 1 1 d .
H8A H 0.3009 0.5321 0.4929 0.053 Uiso 1 1 calc R
H8B H 0.2625 0.5198 0.5118 0.053 Uiso 1 1 calc R
H8C H 0.2595 0.5451 0.4526 0.053 Uiso 1 1 calc R
N1 N 0.1354(3) 0.5403(6) 0.4888(3) 0.032(2) Uani 1 1 d .
C9 C 0.1331(3) 0.6495(8) 0.5093(3) 0.034(2) Uani 1 1 d .
C10 C 0.1504(3) 0.7397(8) 0.4939(3) 0.032(2) Uani 1 1 d .
C11 C 0.1460(4) 0.8383(9) 0.5158(4) 0.045(3) Uani 1 1 d .
H11 H 0.1571 0.9008 0.5049 0.054 Uiso 1 1 calc R
C12 C 0.1264(4) 0.8496(11) 0.5525(4) 0.058(4) Uani 1 1 d .
H12 H 0.1237 0.9186 0.5667 0.070 Uiso 1 1 calc R
C13 C 0.1107(5) 0.7600(11) 0.5683(5) 0.065(4) Uani 1 1 d .
H13 H 0.0977 0.7662 0.5946 0.078 Uiso 1 1 calc R
C14 C 0.1136(4) 0.6613(9) 0.5469(4) 0.050(3) Uani 1 1 d .
H14 H 0.1020 0.5999 0.5580 0.061 Uiso 1 1 calc R
C15 C 0.1742(3) 0.7384(9) 0.4554(3) 0.035(3) Uani 1 1 d .
O9 O 0.1843(2) 0.6506(5) 0.4390(2) 0.0340(17) Uani 1 1 d .
O10 O 0.1841(2) 0.8288(5) 0.4422(2) 0.0361(17) Uani 1 1 d .
C16 C 0.0968(4) 0.4872(10) 0.4755(4) 0.050(3) Uani 1 1 d .
H16A H 0.0767 0.5435 0.4643 0.060 Uiso 1 1 calc R
H16B H 0.0928 0.4526 0.5069 0.060 Uiso 1 1 calc R
C17 C 0.0917(4) 0.4039(9) 0.4341(4) 0.045(3) Uani 1 1 d .
O11 O 0.1139(2) 0.4115(5) 0.4044(2) 0.0334(17) Uani 1 1 d .
O12 O 0.0654(3) 0.3382(7) 0.4291(3) 0.066(3) Uani 1 1 d .
C18 C 0.1644(4) 0.4783(9) 0.5288(4) 0.046(3) Uani 1 1 d .
H18A H 0.1500 0.4345 0.5483 0.056 Uiso 1 1 calc R
H18B H 0.1798 0.5316 0.5532 0.056 Uiso 1 1 calc R
C19 C 0.1924(3) 0.4034(8) 0.5127(4) 0.037(3) Uani 1 1 d .
O13 O 0.1930(2) 0.4081(5) 0.4660(2) 0.0333(17) Uani 1 1 d .
O14 O 0.2121(3) 0.3462(7) 0.5454(3) 0.060(2) Uani 1 1 d .
N2 N 0.0885(3) 0.7433(6) 0.2730(3) 0.033(2) Uani 1 1 d .
C20 C 0.0665(3) 0.7114(8) 0.2206(4) 0.036(2) Uani 1 1 d .
C21 C 0.0811(3) 0.6354(8) 0.1918(4) 0.035(2) Uani 1 1 d .
C22 C 0.0582(3) 0.6070(9) 0.1433(4) 0.040(3) Uani 1 1 d .
H22 H 0.0672 0.5530 0.1241 0.048 Uiso 1 1 calc R
C23 C 0.0237(3) 0.6534(10) 0.1225(4) 0.044(3) Uani 1 1 d .
H23 H 0.0088 0.6315 0.0894 0.052 Uiso 1 1 calc R
C24 C 0.0100(3) 0.7321(9) 0.1490(4) 0.042(3) Uani 1 1 d .
H24 H -0.0140 0.7666 0.1342 0.051 Uiso 1 1 calc R
C25 C 0.0322(3) 0.7601(9) 0.1979(4) 0.042(3) Uani 1 1 d .
H25 H 0.0230 0.8153 0.2162 0.050 Uiso 1 1 calc R
C26 C 0.1196(3) 0.5825(8) 0.2084(3) 0.032(2) Uani 1 1 d .
O15 O 0.1435(2) 0.6023(5) 0.2518(2) 0.0310(15) Uani 1 1 d .
O16 O 0.1297(2) 0.5211(6) 0.1773(2) 0.0400(18) Uani 1 1 d .
C27 C 0.0611(4) 0.7598(10) 0.3069(4) 0.046(3) Uani 1 1 d .
H27A H 0.0367 0.7215 0.2911 0.055 Uiso 1 1 calc R
H27B H 0.0552 0.8379 0.3077 0.055 Uiso 1 1 calc R
C28 C 0.0771(3) 0.7191(8) 0.3626(4) 0.037(3) Uani 1 1 d .
O17 O 0.1046(2) 0.6509(5) 0.3692(2) 0.0335(16) Uani 1 1 d .
O18 O 0.0621(3) 0.7486(6) 0.3944(3) 0.051(2) Uani 1 1 d .
C29 C 0.1095(4) 0.8434(8) 0.2682(4) 0.043(3) Uani 1 1 d .
H29A H 0.0922 0.9055 0.2689 0.052 Uiso 1 1 calc R
H29B H 0.1150 0.8432 0.2341 0.052 Uiso 1 1 calc R
C30 C 0.1475(3) 0.8618(9) 0.3096(4) 0.040(3) Uani 1 1 d .
O19 O 0.1624(2) 0.7810(5) 0.3376(2) 0.0354(17) Uani 1 1 d .
O20 O 0.1621(3) 0.9504(6) 0.3122(3) 0.056(2) Uani 1 1 d .
N3 N 0.0983(2) 0.2421(6) 0.2969(3) 0.0282(18) Uani 1 1 d .
C31 C 0.0980(3) 0.1608(7) 0.3370(3) 0.031(2) Uani 1 1 d .
C32 C 0.1292(3) 0.1479(8) 0.3793(4) 0.036(3) Uani 1 1 d .
C33 C 0.1277(4) 0.0625(9) 0.4143(4) 0.048(3) Uani 1 1 d .
H33 H 0.1493 0.0490 0.4428 0.058 Uiso 1 1 calc R
C34 C 0.0949(4) -0.0009(9) 0.4068(4) 0.050(3) Uani 1 1 d .
H34 H 0.0939 -0.0567 0.4307 0.060 Uiso 1 1 calc R
C35 C 0.0646(4) 0.0161(8) 0.3659(4) 0.043(3) Uani 1 1 d .
H35 H 0.0419 -0.0262 0.3618 0.051 Uiso 1 1 calc R
C36 C 0.0660(3) 0.0949(8) 0.3294(4) 0.041(3) Uani 1 1 d .
H36 H 0.0451 0.1032 0.2994 0.049 Uiso 1 1 calc R
C37 C 0.1657(3) 0.2109(8) 0.3938(4) 0.032(2) Uani 1 1 d .
O21 O 0.1713(2) 0.2871(5) 0.3638(2) 0.0318(16) Uani 1 1 d .
O22 O 0.1900(2) 0.1908(5) 0.4345(2) 0.0395(17) Uani 1 1 d .
C38 C 0.0600(4) 0.2876(9) 0.2731(4) 0.047(3) Uani 1 1 d .
H38A H 0.0425 0.2657 0.2941 0.057 Uiso 1 1 calc R
H38B H 0.0502 0.2542 0.2386 0.057 Uiso 1 1 calc R
C39 C 0.0575(3) 0.4090(9) 0.2666(4) 0.035(2) Uani 1 1 d .
O23 O 0.0875(2) 0.4623(5) 0.2881(2) 0.0372(17) Uani 1 1 d .
O24 O 0.0266(3) 0.4453(7) 0.2429(3) 0.057(2) Uani 1 1 d .
C40 C 0.1158(4) 0.1891(8) 0.2593(4) 0.041(3) Uani 1 1 d .
H40A H 0.0954 0.1476 0.2347 0.049 Uiso 1 1 calc R
H40B H 0.1352 0.1365 0.2781 0.049 Uiso 1 1 calc R
C41 C 0.1352(3) 0.2639(9) 0.2282(4) 0.038(3) Uani 1 1 d .
O25 O 0.1470(2) 0.3557(5) 0.2488(2) 0.0356(17) Uani 1 1 d .
O26 O 0.1403(3) 0.2323(6) 0.1880(3) 0.065(3) Uani 1 1 d .
N4 N 0.4133(2) 0.5707(6) 0.4835(3) 0.032(2) Uani 1 1 d .
C42 C 0.4233(3) 0.6820(9) 0.5008(4) 0.038(3) Uani 1 1 d .
C43 C 0.3971(3) 0.7684(9) 0.4846(4) 0.038(3) Uani 1 1 d .
C44 C 0.4098(4) 0.8698(9) 0.5047(4) 0.043(3) Uani 1 1 d .
H44 H 0.3929 0.9296 0.4945 0.052 Uiso 1 1 calc R
C45 C 0.4443(4) 0.8882(11) 0.5375(5) 0.061(3) Uani 1 1 d .
H45 H 0.4517 0.9588 0.5503 0.073 Uiso 1 1 calc R
C46 C 0.4688(5) 0.8021(11) 0.5520(5) 0.066(4) Uani 1 1 d .
H46 H 0.4933 0.8132 0.5755 0.079 Uiso 1 1 calc R
C47 C 0.4588(4) 0.7028(10) 0.5338(4) 0.050(3) Uani 1 1 d .
H47 H 0.4767 0.6451 0.5439 0.060 Uiso 1 1 calc R
C48 C 0.3583(3) 0.7622(9) 0.4497(4) 0.038(3) Uani 1 1 d .
O27 O 0.3419(2) 0.6718(5) 0.4347(2) 0.0325(16) Uani 1 1 d .
O28 O 0.3398(2) 0.8473(6) 0.4357(3) 0.0394(17) Uani 1 1 d .
C49 C 0.4462(4) 0.5146(11) 0.4711(5) 0.065(4) Uani 1 1 d .
H49A H 0.4608 0.4742 0.5019 0.078 Uiso 1 1 calc R
H49B H 0.4638 0.5695 0.4630 0.078 Uiso 1 1 calc R
C50 C 0.4342(4) 0.4360(10) 0.4258(5) 0.051(3) Uani 1 1 d .
O29 O 0.4015(2) 0.4408(5) 0.3989(2) 0.0386(17) Uani 1 1 d .
O30 O 0.4600(4) 0.3761(11) 0.4188(5) 0.118(5) Uani 1 1 d .
C51 C 0.4016(4) 0.5136(10) 0.5257(4) 0.055(4) Uani 1 1 d .
H51A H 0.4249 0.4789 0.5481 0.066 Uiso 1 1 calc R
H51B H 0.3930 0.5691 0.5467 0.066 Uiso 1 1 calc R
C52 C 0.3712(4) 0.4306(9) 0.5118(4) 0.044(3) Uani 1 1 d .
O31 O 0.3498(2) 0.4273(6) 0.4654(2) 0.0373(17) Uani 1 1 d .
O32 O 0.3657(3) 0.3725(8) 0.5464(3) 0.072(3) Uani 1 1 d .
N5 N 0.3670(3) 0.7645(7) 0.2649(3) 0.037(2) Uani 1 1 d .
C53 C 0.3636(4) 0.7387(9) 0.2103(4) 0.045(3) Uani 1 1 d .
C54 C 0.3367(3) 0.6657(8) 0.1825(3) 0.037(3) Uani 1 1 d .
C55 C 0.3350(4) 0.6485(10) 0.1304(4) 0.055(3) Uani 1 1 d .
H55 H 0.3170 0.5976 0.1112 0.066 Uiso 1 1 calc R
C56 C 0.3585(5) 0.7031(13) 0.1068(5) 0.076(5) Uani 1 1 d .
H56 H 0.3566 0.6915 0.0713 0.091 Uiso 1 1 calc R
C57 C 0.3838(5) 0.7721(13) 0.1338(5) 0.081(5) Uani 1 1 d .
H57 H 0.4006 0.8089 0.1176 0.098 Uiso 1 1 calc R
C58 C 0.3867(5) 0.7928(12) 0.1865(5) 0.074(5) Uani 1 1 d .
H58 H 0.4047 0.8444 0.2050 0.089 Uiso 1 1 calc R
C59 C 0.3081(3) 0.6019(8) 0.2023(4) 0.035(3) Uani 1 1 d .
O33 O 0.3041(2) 0.6184(5) 0.2481(2) 0.0345(17) Uani 1 1 d .
O34 O 0.2879(2) 0.5351(6) 0.1737(2) 0.0424(19) Uani 1 1 d .
C60 C 0.4077(4) 0.7705(12) 0.2935(4) 0.062(4) Uani 1 1 d .
H60A H 0.4163 0.8465 0.2929 0.074 Uiso 1 1 calc R
H60B H 0.4228 0.7265 0.2751 0.074 Uiso 1 1 calc R
C61 C 0.4177(4) 0.7335(9) 0.3490(4) 0.041(3) Uani 1 1 d .
O35 O 0.3920(2) 0.6756(6) 0.3606(3) 0.0406(18) Uani 1 1 d .
O36 O 0.4490(3) 0.7560(8) 0.3774(3) 0.063(2) Uani 1 1 d .
C62 C 0.3464(5) 0.8676(10) 0.2676(5) 0.066(4) Uani 1 1 d .
H62A H 0.3281 0.8799 0.2335 0.079 Uiso 1 1 calc R
H62B H 0.3657 0.9267 0.2732 0.079 Uiso 1 1 calc R
C63 C 0.3243(4) 0.8792(9) 0.3078(4) 0.043(3) Uani 1 1 d .
O37 O 0.3192(2) 0.7935(5) 0.3320(2) 0.0355(17) Uani 1 1 d .
O38 O 0.3125(3) 0.9681(6) 0.3143(3) 0.062(3) Uani 1 1 d .
N6 N 0.3725(3) 0.2639(7) 0.2917(3) 0.038(2) Uani 1 1 d .
C64 C 0.3941(4) 0.1853(8) 0.3314(4) 0.041(3) Uani 1 1 d .
C65 C 0.3844(3) 0.1696(8) 0.3784(4) 0.037(3) Uani 1 1 d .
C66 C 0.4035(3) 0.0922(8) 0.4106(4) 0.041(3) Uani 1 1 d .
H66 H 0.3964 0.0799 0.4417 0.050 Uiso 1 1 calc R
C67 C 0.4329(4) 0.0296(9) 0.4012(5) 0.052(3) Uani 1 1 d .
H67 H 0.4462 -0.0221 0.4256 0.063 Uiso 1 1 calc R
C68 C 0.4421(4) 0.0454(10) 0.3550(5) 0.056(3) Uani 1 1 d .
H68 H 0.4617 0.0031 0.3468 0.067 Uiso 1 1 calc R
C69 C 0.4226(4) 0.1233(9) 0.3209(4) 0.045(3) Uani 1 1 d .
H69 H 0.4292 0.1340 0.2893 0.054 Uiso 1 1 calc R
C70 C 0.3533(3) 0.2298(8) 0.3946(4) 0.038(3) Uani 1 1 d .
O39 O 0.3327(2) 0.3011(5) 0.3651(2) 0.0345(16) Uani 1 1 d .
O40 O 0.3483(2) 0.2087(6) 0.4369(3) 0.043(2) Uani 1 1 d .
C71 C 0.3968(4) 0.3107(9) 0.2601(4) 0.047(3) Uani 1 1 d .
H71A H 0.3923 0.2691 0.2276 0.057 Uiso 1 1 calc R
H71B H 0.4243 0.3019 0.2790 0.057 Uiso 1 1 calc R
C72 C 0.3891(4) 0.4272(9) 0.2473(4) 0.048(3) Uani 1 1 d .
O41 O 0.3758(2) 0.4836(5) 0.2791(2) 0.0371(17) Uani 1 1 d .
O42 O 0.3953(3) 0.4646(7) 0.2085(4) 0.088(4) Uani 1 1 d .
C73 C 0.3394(4) 0.2027(9) 0.2586(4) 0.043(3) Uani 1 1 d .
H73A H 0.3287 0.1543 0.2807 0.052 Uiso 1 1 calc R
H73B H 0.3489 0.1567 0.2345 0.052 Uiso 1 1 calc R
C74 C 0.3073(3) 0.2744(9) 0.2277(4) 0.042(3) Uani 1 1 d .
O43 O 0.3038(2) 0.3669(5) 0.2469(2) 0.0377(17) Uani 1 1 d .
O44 O 0.2860(3) 0.2371(6) 0.1883(3) 0.052(2) Uani 1 1 d .
Rb1 Rb 0.20359(4) 0.23156(12) 0.14068(4) 0.0651(4) Uani 1 1 d .
Rb2 Rb 0.29780(4) 0.17104(13) 0.09044(5) 0.0754(5) Uani 1 1 d .
O81 O 0.2526(3) 0.3766(8) 0.0934(4) 0.084(3) Uani 1 1 d .
C81A C 0.2423(11) 0.430(2) 0.0485(12) 0.064(8) Uiso 0.50 1 d P
C81B C 0.2275(10) 0.446(2) 0.0559(11) 0.062(7) Uiso 0.50 1 d P
O82A O 0.1218(19) 0.063(5) 0.122(2) 0.22(2) Uiso 0.50 1 d P
O82B O 0.0967(9) 0.0893(19) 0.1017(9) 0.090(7) Uiso 0.50 1 d P
C82A C 0.128(2) -0.020(6) 0.156(3) 0.19(2) Uiso 0.50 1 d P
C82B C 0.0826(15) 0.016(3) 0.1321(15) 0.113(12) Uiso 0.50 1 d P
O83A O 0.3637(12) 0.360(4) 0.1181(17) 0.157(17) Uani 0.50 1 d P
O83B O 0.3392(8) 0.374(2) 0.1093(8) 0.071(7) Uani 0.50 1 d P
C83A C 0.3705(13) 0.401(3) 0.0779(15) 0.082(10) Uiso 0.50 1 d P
C83B C 0.3486(12) 0.400(3) 0.0620(12) 0.068(8) Uiso 0.50 1 d P
O84A O 0.386(3) 0.066(5) 0.160(2) 0.22(5) Uani 0.50 1 d P
O84B O 0.3821(10) 0.131(3) 0.1579(11) 0.101(9) Uani 0.50 1 d P
C84A C 0.414(3) 0.055(4) 0.202(2) 0.20(4) Uani 0.50 1 d P
C84B C 0.409(3) 0.044(7) 0.160(3) 0.19(4) Uani 0.50 1 d P
O85 O 0.2131(5) 0.0142(11) 0.1837(5) 0.118(5) Uani 1 1 d .
C85 C 0.1799(7) -0.054(2) 0.1745(8) 0.127(7) Uani 1 1 d .
O86A O 0.2747(12) -0.020(3) 0.1402(13) 0.133(12) Uiso 0.50 1 d P
O86B O 0.2556(10) -0.025(2) 0.1186(11) 0.102(8) Uiso 0.50 1 d P
C86 C 0.2652(7) -0.1308(17) 0.1191(7) 0.113(6) Uiso 1 1 d .
O87A O 0.1349(8) 0.350(2) 0.0816(9) 0.091(8) Uani 0.50 1 d P
O87B O 0.1324(13) 0.271(3) 0.0736(16) 0.167(19) Uani 0.50 1 d P
C87 C 0.1246(7) 0.3312(15) 0.0284(7) 0.105(7) Uani 1 1 d .
O91 O 0.2318(4) 0.0281(8) 0.2872(4) 0.093(4) Uani 1 1 d .
O92 O 0.0132(4) 0.0687(10) 0.2055(4) 0.107(4) Uiso 1 1 d .
C92 C -0.0025(7) 0.0342(16) 0.1521(7) 0.114(6) Uiso 1 1 d .
O93 O 0.5172(6) 0.6823(13) 0.4375(6) 0.149(5) Uiso 1 1 d .
C93 C 0.5383(7) 0.7751(18) 0.4663(8) 0.123(7) Uiso 1 1 d .
O94A O 0.0596(5) 0.3541(14) 0.0867(6) 0.095(5) Uiso 0.70 1 d P
O94B O 0.0132(18) 0.351(4) 0.1025(19) 0.139(17) Uiso 0.30 1 d P
C94A C 0.0418(7) 0.3216(17) 0.1267(8) 0.068(5) Uiso 0.70 1 d P
C94B C 0.0606(15) 0.263(4) 0.0911(16) 0.063(11) Uiso 0.30 1 d P
O95 O 0.0276(7) 0.3088(16) 0.5055(7) 0.177(7) Uiso 1 1 d .
C95 C -0.0081(9) 0.343(2) 0.4925(9) 0.137(8) Uiso 1 1 d .
O96 O 0.0000 0.5000 0.0000 0.233(15) Uiso 1 2 d S
C96 C -0.028(3) 0.471(6) 0.005(3) 0.21(3) Uiso 0.50 1 d P
O97 O 0.4813(9) 0.374(2) 0.3367(9) 0.228(9) Uiso 1 1 d .
C97A C 0.4864(15) 0.498(4) 0.3341(16) 0.114(13) Uiso 0.50 1 d P
C97B C 0.511(2) 0.456(5) 0.333(2) 0.162(19) Uiso 0.50 1 d P
O98A O 0.4728(14) 0.610(4) 0.2015(15) 0.185(14) Uiso 0.50 1 d P
O98B O 0.4852(16) 0.698(4) 0.2184(17) 0.210(17) Uiso 0.50 1 d P
O99A O 0.4697(16) 0.327(4) 0.1813(17) 0.226(18) Uiso 0.50 1 d P
O99B O 0.4353(10) 0.205(2) 0.1343(11) 0.132(9) Uiso 0.50 1 d P
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 '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
O9 Cu1 O11 176.8(3) . .
O9 Cu1 O1 93.8(2) . .
O11 Cu1 O1 87.6(2) . .
O9 Cu1 N1 91.8(3) . .
O11 Cu1 N1 86.6(3) . .
O1 Cu1 N1 173.0(3) . .
O9 Cu1 O13 95.3(3) . .
O11 Cu1 O13 87.2(3) . .
O1 Cu1 O13 100.8(2) . .
N1 Cu1 O13 82.9(3) . .
O9 Cu1 O17 86.8(3) . .
O11 Cu1 O17 90.8(3) . .
O1 Cu1 O17 75.8(2) . .
N1 Cu1 O17 100.2(3) . .
O13 Cu1 O17 176.2(2) . .
O17 Cu2 O15 176.3(3) . .
O17 Cu2 O1 88.4(2) . .
O15 Cu2 O1 92.3(2) . .
O17 Cu2 N2 88.5(3) . .
O15 Cu2 N2 90.6(3) . .
O1 Cu2 N2 175.7(3) . .
O17 Cu2 O19 87.6(3) . .
O15 Cu2 O19 95.8(2) . .
O1 Cu2 O19 102.3(3) . .
N2 Cu2 O19 80.5(3) . .
O21 Cu3 O23 176.5(3) . .
O21 Cu3 O1 93.0(3) . .
O23 Cu3 O1 88.4(3) . .
O21 Cu3 N3 90.9(3) . .
O23 Cu3 N3 87.5(3) . .
O1 Cu3 N3 175.6(3) . .
O21 Cu3 O25 95.0(2) . .
O23 Cu3 O25 87.9(2) . .
O1 Cu3 O25 100.9(2) . .
N3 Cu3 O25 80.7(2) . .
O21 Cu3 O11 87.4(2) . .
O23 Cu3 O11 89.9(2) . .
O1 Cu3 O11 75.4(2) . .
N3 Cu3 O11 102.9(2) . .
O25 Cu3 O11 175.7(2) . .
O29 Cu4 O27 175.8(3) . .
O29 Cu4 O2 87.8(3) . .
O27 Cu4 O2 93.2(3) . .
O29 Cu4 N4 87.1(3) . .
O27 Cu4 N4 91.6(3) . .
O2 Cu4 N4 173.7(3) . .
O29 Cu4 O31 87.7(3) . .
O27 Cu4 O31 96.0(2) . .
O2 Cu4 O31 101.3(3) . .
N4 Cu4 O31 82.1(3) . .
O29 Cu4 O35 89.1(2) . .
O27 Cu4 O35 87.2(2) . .
O2 Cu4 O35 75.6(2) . .
N4 Cu4 O35 100.7(3) . .
O31 Cu4 O35 175.7(2) . .
O33 Cu5 O35 175.9(3) . .
O33 Cu5 O2 92.6(3) . .
O35 Cu5 O2 88.8(3) . .
O33 Cu5 N5 91.5(3) . .
O35 Cu5 N5 86.9(3) . .
O2 Cu5 N5 174.2(3) . .
O33 Cu5 O37 94.9(3) . .
O35 Cu5 O37 88.6(3) . .
O2 Cu5 O37 101.6(2) . .
N5 Cu5 O37 82.2(3) . .
O39 Cu6 O41 176.8(3) . .
O39 Cu6 N6 89.4(3) . .
O41 Cu6 N6 87.9(3) . .
O39 Cu6 O2 93.6(2) . .
O41 Cu6 O2 89.1(3) . .
N6 Cu6 O2 176.1(3) . .
O39 Cu6 O43 96.4(3) . .
O41 Cu6 O43 84.6(3) . .
N6 Cu6 O43 78.1(3) . .
O2 Cu6 O43 99.2(3) . .
O39 Cu6 O29 86.0(3) . .
O41 Cu6 O29 93.2(3) . .
N6 Cu6 O29 106.9(3) . .
O2 Cu6 O29 75.8(3) . .
O43 Cu6 O29 174.6(2) . .
O3 Cu7 O19 172.8(2) . .
O3 Cu7 O4 77.0(3) . .
O19 Cu7 O4 96.0(3) . .
O3 Cu7 O10 95.3(3) . .
O19 Cu7 O10 91.8(3) . .
O4 Cu7 O10 172.3(3) . .
O3 Cu7 Cu8 38.54(16) . .
O19 Cu7 Cu8 134.40(17) . .
O4 Cu7 Cu8 38.5(2) . .
O10 Cu7 Cu8 133.8(2) . .
O4 Cu8 O3 77.2(3) . .
O4 Cu8 O28 172.4(3) . .
O3 Cu8 O28 95.4(3) . .
O4 Cu8 O37 96.3(3) . .
O3 Cu8 O37 173.0(3) . .
O28 Cu8 O37 91.1(3) . .
O4 Cu8 Cu7 39.02(17) . .
O3 Cu8 Cu7 38.2(2) . .
O28 Cu8 Cu7 133.54(18) . .
O37 Cu8 Cu7 135.3(2) . .
O5 Cu9 O6 76.6(3) . .
O5 Cu9 O25 95.2(3) . .
O6 Cu9 O25 171.6(3) . .
O5 Cu9 O16 172.9(2) . .
O6 Cu9 O16 97.4(3) . .
O25 Cu9 O16 90.9(3) . .
O5 Cu9 Cu10 38.67(18) . .
O6 Cu9 Cu10 38.0(2) . .
O25 Cu9 Cu10 133.7(2) . .
O16 Cu9 Cu10 135.37(19) . .
O5 Cu9 Rb1 60.0(2) . .
O6 Cu9 Rb1 79.8(2) . .
O25 Cu9 Rb1 97.60(19) . .
O16 Cu9 Rb1 115.42(19) . .
Cu10 Cu9 Rb1 65.64(4) . .
O6 Cu10 O5 76.0(3) . .
O6 Cu10 O43 171.6(3) . .
O5 Cu10 O43 95.8(3) . .
O6 Cu10 O34 95.8(3) . .
O5 Cu10 O34 170.9(3) . .
O43 Cu10 O34 92.5(3) . .
O6 Cu10 Cu9 38.03(18) . .
O5 Cu10 Cu9 38.0(2) . .
O43 Cu10 Cu9 133.67(19) . .
O34 Cu10 Cu9 133.8(2) . .
O6 Cu10 Rb1 79.2(2) . .
O5 Cu10 Rb1 59.4(2) . .
O43 Cu10 Rb1 98.3(2) . .
O34 Cu10 Rb1 115.6(2) . .
Cu9 Cu10 Rb1 64.81(4) . .
O7 Cu11 O8 77.3(3) . .
O7 Cu11 O22 96.2(3) . .
O8 Cu11 O22 173.3(3) . .
O7 Cu11 O13 172.0(3) . .
O8 Cu11 O13 94.7(3) . .
O22 Cu11 O13 91.8(3) . .
O7 Cu11 Cu12 38.4(2) . .
O8 Cu11 Cu12 39.44(18) . .
O22 Cu11 Cu12 134.3(2) . .
O13 Cu11 Cu12 133.7(2) . .
O7 Cu11 Rb2 81.8(2) . 4_566
O8 Cu11 Rb2 54.38(19) . 4_566
O22 Cu11 Rb2 123.46(19) . 4_566
O13 Cu11 Rb2 93.4(2) . 4_566
Cu12 Cu11 Rb2 67.20(4) . 4_566
O7 Cu12 O8 77.2(3) . .
O7 Cu12 O40 96.4(3) . .
O8 Cu12 O40 173.1(3) . .
O7 Cu12 O31 171.5(3) . .
O8 Cu12 O31 94.3(3) . .
O40 Cu12 O31 92.1(3) . .
O7 Cu12 Cu11 38.5(2) . .
O8 Cu12 Cu11 39.3(2) . .
O40 Cu12 Cu11 134.7(2) . .
O31 Cu12 Cu11 133.0(2) . .
O7 Cu12 Rb2 82.2(2) . 4_566
O8 Cu12 Rb2 54.7(2) . 4_566
O40 Cu12 Rb2 122.3(2) . 4_566
O31 Cu12 Rb2 93.96(17) . 4_566
Cu11 Cu12 Rb2 67.69(4) . 4_566
C1 O1 Cu2 115.9(5) . .
C1 O1 Cu1 113.6(5) . .
Cu2 O1 Cu1 102.9(3) . .
C1 O1 Cu3 114.7(5) . .
Cu2 O1 Cu3 104.5(3) . .
Cu1 O1 Cu3 103.7(2) . .
C2 O2 Cu5 116.6(5) . .
C2 O2 Cu4 114.8(5) . .
Cu5 O2 Cu4 102.6(3) . .
C2 O2 Cu6 114.9(5) . .
Cu5 O2 Cu6 103.9(2) . .
Cu4 O2 Cu6 102.2(3) . .
C3 O3 Cu7 128.0(6) . .
C3 O3 Cu8 127.0(7) . .
Cu7 O3 Cu8 103.3(3) . .
C4 O4 Cu8 128.8(6) . .
C4 O4 Cu7 128.3(7) . .
Cu8 O4 Cu7 102.5(3) . .
C5 O5 Cu9 129.1(6) . .
C5 O5 Cu10 126.9(7) . .
Cu9 O5 Cu10 103.3(3) . .
C5 O5 Rb1 100.5(5) . .
Cu9 O5 Rb1 87.8(3) . .
Cu10 O5 Rb1 88.2(2) . .
C6 O6 Cu10 126.3(7) . .
C6 O6 Cu9 126.3(7) . .
Cu10 O6 Cu9 104.0(3) . .
C7 O7 Cu12 124.8(7) . .
C7 O7 Cu11 128.1(8) . .
Cu12 O7 Cu11 103.1(3) . .
C8 O8 Cu11 128.5(6) . .
C8 O8 Cu12 127.9(6) . .
Cu11 O8 Cu12 101.2(3) . .
C8 O8 Rb2 93.9(5) . 4_566
Cu11 O8 Rb2 96.2(2) . 4_566
Cu12 O8 Rb2 95.6(3) . 4_566
C9 N1 C16 110.7(8) . .
C9 N1 C18 107.4(8) . .
C16 N1 C18 112.0(9) . .
C9 N1 Cu1 117.0(5) . .
C16 N1 Cu1 102.0(5) . .
C18 N1 Cu1 107.8(5) . .
C14 C9 C10 119.1(9) . .
C14 C9 N1 117.5(9) . .
C10 C9 N1 123.4(7) . .
C11 C10 C9 118.0(8) . .
C11 C10 C15 116.9(9) . .
C9 C10 C15 125.1(8) . .
C12 C11 C10 122.5(11) . .
C13 C12 C11 118.7(10) . .
C12 C13 C14 120.7(9) . .
C13 C14 C9 120.9(10) . .
O10 C15 O9 122.5(8) . .
O10 C15 C10 116.2(8) . .
O9 C15 C10 121.2(9) . .
C15 O9 Cu1 122.4(7) . .
C15 O10 Cu7 109.3(5) . .
N1 C16 C17 113.8(8) . .
O12 C17 O11 124.9(9) . .
O12 C17 C16 118.5(9) . .
O11 C17 C16 116.5(10) . .
C17 O11 Cu1 113.8(6) . .
C17 O11 Cu3 152.7(7) . .
Cu1 O11 Cu3 92.1(2) . .
N1 C18 C19 119.9(7) . .
O14 C19 O13 126.5(10) . .
O14 C19 C18 117.3(8) . .
O13 C19 C18 116.3(9) . .
C19 O13 Cu11 109.1(6) . .
C19 O13 Cu1 111.8(6) . .
Cu11 O13 Cu1 139.0(3) . .
C19 O14 Rb1 132.8(7) . 4_566
C19 O14 Rb2 132.7(7) . 4_566
Rb1 O14 Rb2 87.5(2) 4_566 4_566
C29 N2 C20 107.4(7) . .
C29 N2 C27 111.6(8) . .
C20 N2 C27 109.8(9) . .
C29 N2 Cu2 110.5(7) . .
C20 N2 Cu2 114.7(6) . .
C27 N2 Cu2 103.0(6) . .
C25 C20 C21 118.3(10) . .
C25 C20 N2 120.2(9) . .
C21 C20 N2 121.4(9) . .
C22 C21 C20 118.1(10) . .
C22 C21 C26 116.3(9) . .
C20 C21 C26 125.6(9) . .
C23 C22 C21 122.2(10) . .
C22 C23 C24 120.3(10) . .
C23 C24 C25 118.3(11) . .
C20 C25 C24 122.6(10) . .
O16 C26 O15 118.9(9) . .
O16 C26 C21 118.4(9) . .
O15 C26 C21 122.5(9) . .
C26 O15 Cu2 120.5(6) . .
C26 O16 Cu9 109.9(6) . .
N2 C27 C28 114.0(9) . .
O18 C28 O17 125.9(9) . .
O18 C28 C27 118.7(10) . .
O17 C28 C27 115.2(8) . .
C28 O17 Cu2 115.8(6) . .
C28 O17 Cu1 152.2(6) . .
Cu2 O17 Cu1 91.9(3) . .
N2 C29 C30 116.1(9) . .
O20 C30 O19 124.4(12) . .
O20 C30 C29 117.9(10) . .
O19 C30 C29 117.7(9) . .
C30 O19 Cu7 115.5(7) . .
C30 O19 Cu2 109.9(7) . .
Cu7 O19 Cu2 134.5(3) . .
C38 N3 C31 113.1(7) . .
C38 N3 C40 112.9(8) . .
C31 N3 C40 106.6(7) . .
C38 N3 Cu3 103.1(6) . .
C31 N3 Cu3 113.2(6) . .
C40 N3 Cu3 107.9(6) . .
C32 C31 C36 121.2(9) . .
C32 C31 N3 121.4(9) . .
C36 C31 N3 117.3(9) . .
C31 C32 C33 117.8(10) . .
C31 C32 C37 128.6(9) . .
C33 C32 C37 113.6(10) . .
C34 C33 C32 120.2(12) . .
C35 C34 C33 120.3(10) . .
C34 C35 C36 120.9(10) . .
C31 C36 C35 119.4(11) . .
O22 C37 O21 120.8(9) . .
O22 C37 C32 119.7(9) . .
O21 C37 C32 119.5(9) . .
C37 O21 Cu3 122.5(6) . .
C37 O22 Cu11 113.2(6) . .
N3 C38 C39 116.8(10) . .
O24 C39 O23 126.9(11) . .
O24 C39 C38 116.5(10) . .
O23 C39 C38 116.6(10) . .
C39 O23 Cu3 114.8(7) . .
N3 C40 C41 116.4(8) . .
O26 C41 O25 124.1(9) . .
O26 C41 C40 119.5(10) . .
O25 C41 C40 116.3(7) . .
C41 O25 Cu9 115.7(5) . .
C41 O25 Cu3 110.4(5) . .
Cu9 O25 Cu3 133.8(3) . .
C41 O26 Rb1 136.0(8) . .
C42 N4 C49 111.6(9) . .
C42 N4 C51 107.3(7) . .
C49 N4 C51 110.8(10) . .
C42 N4 Cu4 116.5(6) . .
C49 N4 Cu4 102.4(7) . .
C51 N4 Cu4 108.2(6) . .
C47 C42 C43 119.2(11) . .
C47 C42 N4 119.2(10) . .
C43 C42 N4 121.6(10) . .
C44 C43 C42 115.8(11) . .
C44 C43 C48 117.1(10) . .
C42 C43 C48 127.0(10) . .
C45 C44 C43 124.1(12) . .
C44 C45 C46 118.0(13) . .
C47 C46 C45 121.4(14) . .
C46 C47 C42 121.5(13) . .
O28 C48 O27 118.4(11) . .
O28 C48 C43 119.4(10) . .
O27 C48 C43 122.0(10) . .
C48 O27 Cu4 121.0(7) . .
C48 O28 Cu8 110.9(7) . .
N4 C49 C50 113.7(12) . .
O29 C50 O30 125.9(12) . .
O29 C50 C49 118.2(10) . .
O30 C50 C49 115.8(13) . .
C50 O29 Cu4 114.9(7) . .
C50 O29 Cu6 151.3(7) . .
Cu4 O29 Cu6 93.0(3) . .
C52 C51 N4 118.5(9) . .
O32 C52 O31 122.8(11) . .
O32 C52 C51 118.1(10) . .
O31 C52 C51 118.9(9) . .
C52 O31 Cu12 112.9(6) . .
C52 O31 Cu4 109.4(6) . .
Cu12 O31 Cu4 137.4(3) . .
C52 O32 Rb2 134.9(8) . 4_566
C60 N5 C53 110.1(8) . .
C60 N5 C62 111.8(10) . .
C53 N5 C62 109.0(9) . .
C60 N5 Cu5 101.5(6) . .
C53 N5 Cu5 115.8(6) . .
C62 N5 Cu5 108.6(6) . .
C58 C53 C54 119.6(10) . .
C58 C53 N5 117.7(11) . .
C54 C53 N5 122.6(8) . .
C53 C54 C55 118.5(9) . .
C53 C54 C59 126.5(8) . .
C55 C54 C59 114.9(10) . .
C56 C55 C54 121.5(12) . .
C57 C56 C55 119.1(10) . .
C56 C57 C58 121.7(10) . .
C53 C58 C57 119.6(13) . .
O34 C59 O33 120.4(9) . .
O34 C59 C54 118.6(8) . .
O33 C59 C54 121.0(10) . .
C59 O33 Cu5 122.4(7) . .
C59 O34 Cu10 110.7(5) . .
N5 C60 C61 116.6(9) . .
O36 C61 O35 125.8(10) . .
O36 C61 C60 119.5(10) . .
O35 C61 C60 114.7(11) . .
C61 O35 Cu5 115.4(7) . .
C61 O35 Cu4 152.0(8) . .
Cu5 O35 Cu4 91.7(3) . .
N5 C62 C63 118.8(9) . .
O38 C63 O37 125.1(9) . .
O38 C63 C62 117.6(10) . .
O37 C63 C62 117.3(10) . .
C63 O37 Cu8 114.3(6) . .
C63 O37 Cu5 111.2(6) . .
Cu8 O37 Cu5 134.4(3) . .
C71 N6 C73 110.6(8) . .
C71 N6 C64 112.8(9) . .
C73 N6 C64 106.1(8) . .
C71 N6 Cu6 103.9(6) . .
C73 N6 Cu6 110.0(6) . .
C64 N6 Cu6 113.5(6) . .
C69 C64 C65 119.0(10) . .
C69 C64 N6 119.3(8) . .
C65 C64 N6 121.6(9) . .
C66 C65 C64 117.9(9) . .
C66 C65 C70 117.3(8) . .
C64 C65 C70 124.9(9) . .
C65 C66 C67 124.2(10) . .
C68 C67 C66 117.5(11) . .
C67 C68 C69 119.6(10) . .
C64 C69 C68 121.8(10) . .
O40 C70 O39 121.1(9) . .
O40 C70 C65 117.9(9) . .
O39 C70 C65 121.0(8) . .
C70 O39 Cu6 122.7(7) . .
C70 O40 Cu12 110.9(6) . .
N6 C71 C72 114.0(8) . .
O42 C72 O41 123.3(11) . .
O42 C72 C71 120.1(9) . .
O41 C72 C71 116.6(8) . .
C72 O41 Cu6 112.5(6) . .
N6 C73 C74 113.7(9) . .
O44 C74 O43 125.7(11) . .
O44 C74 C73 117.7(10) . .
O43 C74 C73 116.5(10) . .
C74 O43 Cu10 115.4(7) . .
C74 O43 Cu6 110.5(7) . .
Cu10 O43 Cu6 134.0(3) . .
C74 O44 Rb2 133.5(7) . .
C74 O44 Rb1 136.3(7) . .
Rb2 O44 Rb1 88.3(2) . .
O87B Rb1 O14 76.8(6) . 4_565
O87B Rb1 O26 65.5(6) . .
O14 Rb1 O26 133.5(3) 4_565 .
O87B Rb1 O44 161.4(7) . .
O14 Rb1 O44 93.7(2) 4_565 .
O26 Rb1 O44 129.6(2) . .
O87B Rb1 O85 114.4(8) . .
O14 Rb1 O85 91.0(3) 4_565 .
O26 Rb1 O85 81.4(3) . .
O44 Rb1 O85 81.2(4) . .
O87B Rb1 O87A 19.9(8) . .
O14 Rb1 O87A 87.5(5) 4_565 .
O26 Rb1 O87A 65.8(5) . .
O44 Rb1 O87A 147.0(6) . .
O85 Rb1 O87A 131.8(7) . .
O87B Rb1 O81 99.4(7) . .
O14 Rb1 O81 66.7(2) 4_565 .
O26 Rb1 O81 143.1(3) . .
O44 Rb1 O81 62.0(3) . .
O85 Rb1 O81 134.0(4) . .
O87A Rb1 O81 88.7(6) . .
O87B Rb1 O5 115.3(7) . .
O14 Rb1 O5 156.3(2) 4_565 .
O26 Rb1 O5 69.1(2) . .
O44 Rb1 O5 68.50(19) . .
O85 Rb1 O5 101.1(3) . .
O87A Rb1 O5 99.0(5) . .
O81 Rb1 O5 90.6(2) . .
O87B Rb1 O82A 54.3(13) . .
O14 Rb1 O82A 87.5(8) 4_565 .
O26 Rb1 O82A 48.8(8) . .
O44 Rb1 O82A 142.4(11) . .
O85 Rb1 O82A 61.1(11) . .
O87A Rb1 O82A 70.6(12) . .
O81 Rb1 O82A 147.9(9) . .
O5 Rb1 O82A 116.2(7) . .
O87B Rb1 Cu9 83.2(7) . .
O14 Rb1 Cu9 149.1(2) 4_565 .
O26 Rb1 Cu9 52.35(16) . .
O44 Rb1 Cu9 98.21(14) . .
O85 Rb1 Cu9 118.9(2) . .
O87A Rb1 Cu9 67.2(5) . .
O81 Rb1 Cu9 94.13(19) . .
O5 Rb1 Cu9 32.13(14) . .
O82A Rb1 Cu9 99.8(8) . .
O87B Rb1 Cu10 120.3(8) . .
O14 Rb1 Cu10 124.09(17) 4_565 .
O26 Rb1 Cu10 98.77(17) . .
O44 Rb1 Cu10 52.40(15) . .
O85 Rb1 Cu10 119.5(3) . .
O87A Rb1 Cu10 100.4(6) . .
O81 Rb1 Cu10 58.37(18) . .
O5 Rb1 Cu10 32.42(12) . .
O82A Rb1 Cu10 147.5(7) . .
Cu9 Rb1 Cu10 49.55(3) . .
O87B Rb1 C81B 78.4(9) . .
O14 Rb1 C81B 65.8(5) 4_565 .
O26 Rb1 C81B 127.0(5) . .
O44 Rb1 C81B 83.1(5) . .
O85 Rb1 C81B 151.0(5) . .
O87A Rb1 C81B 67.3(8) . .
O81 Rb1 C81B 21.5(6) . .
O5 Rb1 C81B 95.6(5) . .
O82A Rb1 C81B 130.4(11) . .
Cu9 Rb1 C81B 87.4(5) . .
Cu10 Rb1 C81B 67.0(5) . .
O86A Rb2 O83B 144.2(8) . .
O86A Rb2 O44 71.6(6) . .
O83B Rb2 O44 77.8(4) . .
O86A Rb2 O14 75.1(8) . 4_565
O83B Rb2 O14 123.8(6) . 4_565
O44 Rb2 O14 90.3(2) . 4_565
O86A Rb2 O81 116.3(7) . .
O83B Rb2 O81 61.4(6) . .
O44 Rb2 O81 62.0(2) . .
O14 Rb2 O81 64.6(3) 4_565 .
O86A Rb2 O32 112.9(7) . 4_565
O83B Rb2 O32 78.0(5) . 4_565
O44 Rb2 O32 137.2(3) . 4_565
O14 Rb2 O32 132.5(2) 4_565 4_565
O81 Rb2 O32 130.7(3) . 4_565
O86A Rb2 O84B 87.5(10) . .
O83B Rb2 O84B 70.1(8) . .
O44 Rb2 O84B 82.4(5) . .
O14 Rb2 O84B 162.6(6) 4_565 .
O81 Rb2 O84B 124.0(6) . .
O32 Rb2 O84B 56.2(6) 4_565 .
O86A Rb2 O8 102.3(7) . 4_565
O83B Rb2 O8 113.1(4) . 4_565
O44 Rb2 O8 156.4(2) . 4_565
O14 Rb2 O8 66.14(17) 4_565 4_565
O81 Rb2 O8 103.6(2) . 4_565
O32 Rb2 O8 66.4(2) 4_565 4_565
O84B Rb2 O8 120.6(5) . 4_565
O86A Rb2 O86B 14.7(9) . .
O83B Rb2 O86B 155.5(6) . .
O44 Rb2 O86B 78.3(5) . .
O14 Rb2 O86B 61.4(7) 4_565 .
O81 Rb2 O86B 110.7(6) . .
O32 Rb2 O86B 117.4(5) 4_565 .
O84B Rb2 O86B 101.5(9) . .
O8 Rb2 O86B 91.2(5) 4_565 .
O86A Rb2 O83A 138.1(11) . .
O83B Rb2 O83A 14.6(10) . .
O44 Rb2 O83A 82.1(8) . .
O14 Rb2 O83A 138.3(9) 4_565 .
O81 Rb2 O83A 75.9(9) . .
O32 Rb2 O83A 66.7(9) 4_565 .
O84B Rb2 O83A 56.5(10) . .
O8 Rb2 O83A 113.8(8) 4_565 .
O86B Rb2 O83A 152.4(10) . .
O86A Rb2 O84A 77.4(17) . .
O83B Rb2 O84A 82.9(14) . .
O44 Rb2 O84A 86.9(8) . .
O14 Rb2 O84A 151.8(14) 4_565 .
O81 Rb2 O84A 135.8(9) . .
O32 Rb2 O84A 55.3(11) 4_565 .
O84B Rb2 O84A 12.9(13) . .
O8 Rb2 O84A 114.5(7) 4_565 .
O86B Rb2 O84A 90.7(16) . .
O83A Rb2 O84A 69.0(16) . .
O86A Rb2 C8 80.7(7) . 4_565
O83B Rb2 C8 133.0(4) . 4_565
O44 Rb2 C8 148.6(2) . 4_565
O14 Rb2 C8 68.2(2) 4_565 4_565
O81 Rb2 C8 121.8(3) . 4_565
O32 Rb2 C8 67.5(2) 4_565 4_565
O84B Rb2 C8 111.2(6) . 4_565
O8 Rb2 C8 23.37(19) 4_565 4_565
O86B Rb2 C8 71.5(5) . 4_565
O83A Rb2 C8 129.1(8) . 4_565
O84A Rb2 C8 101.3(8) . 4_565
C81A O81 C81B 26.5(14) . .
C81A O81 Rb1 128.4(17) . .
C81B O81 Rb1 108.6(14) . .
C81A O81 Rb2 114.4(15) . .
C81B O81 Rb2 136.0(13) . .
Rb1 O81 Rb2 83.7(3) . .
C81B C81A O81 86(4) . .
C81A C81B O81 68(4) . .
C81A C81B Rb1 109(5) . .
O81 C81B Rb1 49.9(11) . .
O82B O82A C82A 126(7) . .
O82B O82A C82B 60(4) . .
C82A O82A C82B 66(4) . .
O82B O82A Rb1 120(5) . .
C82A O82A Rb1 112(5) . .
C82B O82A Rb1 157(3) . .
O82A O82B C82B 83(4) . .
O82A C82A C82B 64(5) . .
O82A C82A C85 108(5) . .
C82B C82A C85 171(4) . .
O82B C82B O82A 37(2) . .
O82B C82B C82A 86(3) . .
O82A C82B C82A 50(3) . .
O83B O83A C83A 95(5) . .
O83B O83A C83B 66(4) . .
C83A O83A C83B 31(2) . .
O83B O83A Rb2 57(3) . .
C83A O83A Rb2 112(3) . .
C83B O83A Rb2 88(2) . .
O83A O83B C83B 80(4) . .
O83A O83B C83A 52(4) . .
C83B O83B C83A 29.3(18) . .
O83A O83B Rb2 108(4) . .
C83B O83B Rb2 105.6(16) . .
C83A O83B Rb2 119.0(17) . .
C83B C83A O83A 94(4) . .
C83B C83A O83B 63(3) . .
O83A C83A O83B 32(2) . .
C83A C83B O83B 88(4) . .
C83A C83B O83A 56(3) . .
O83B C83B O83A 33.6(18) . .
C83A C83B Rb2 113(4) . .
O83B C83B Rb2 51.5(14) . .
O83A C83B Rb2 66.4(18) . .
O84B O84A C84B 117(10) . .
O84B O84A C84A 104(8) . .
C84B O84A C84A 56(9) . .
O84B O84A Rb2 58(6) . .
C84B O84A Rb2 148(8) . .
C84A O84A Rb2 153(4) . .
O84A O84B C84B 33(9) . .
O84A O84B C84A 48(6) . .
C84B O84B C84A 40(3) . .
O84A O84B Rb2 109(7) . .
C84B O84B Rb2 133(5) . .
C84A O84B Rb2 150(3) . .
C84B C84A O84A 42(7) . .
C84B C84A O84B 57(7) . .
O84A C84A O84B 28(3) . .
O84A C84B C84A 82(10) . .
O84A C84B O84B 30(7) . .
C84A C84B O84B 83(8) . .
C85 O85 Rb1 118.0(13) . .
O85 C85 C82A 131(3) . .
O86B O86A C86 64(4) . .
O86B O86A Rb2 92(4) . .
C86 O86A Rb2 129.0(17) . .
O86A O86B C86 84(4) . .
O86A O86B Rb2 74(4) . .
C86 O86B Rb2 128.8(18) . .
O86B C86 O86A 31.4(19) . .
O87B O87A C87 68(3) . .
O87B O87A Rb1 69(4) . .
C87 O87A Rb1 115.2(17) . .
O87A O87B C87 70(3) . .
O87A O87B Rb1 91(4) . .
C87 O87B Rb1 127(2) . .
O87B C87 O87A 42.0(16) . .
C94B O94A C94A 70(2) . .
O94B C94A O94A 90(3) . .
O94B C94A C94B 106(3) . .
O94A C94A C94B 45.2(17) . .
O94A C94B C94A 65(2) . .
C96 O96 C96 180(9) . 3_565
C97B O97 C97A 40(3) . .
C97B C97A O97 67(4) . .
C97A C97B O97 73(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O9 1.914(7) .
Cu1 O11 1.929(7) .
Cu1 O1 1.997(5) .
Cu1 N1 2.025(6) .
Cu1 O13 2.243(7) .
Cu1 O17 2.395(7) .
Cu2 O17 1.912(5) .
Cu2 O15 1.919(5) .
Cu2 O1 1.985(6) .
Cu2 N2 2.025(8) .
Cu2 O19 2.297(7) .
Cu3 O21 1.905(7) .
Cu3 O23 1.925(7) .
Cu3 O1 2.000(6) .
Cu3 N3 2.046(8) .
Cu3 O25 2.290(5) .
Cu3 O11 2.413(5) .
Cu4 O29 1.917(7) .
Cu4 O27 1.928(6) .
Cu4 O2 2.013(6) .
Cu4 N4 2.037(9) .
Cu4 O31 2.265(6) .
Cu4 O35 2.424(6) .
Cu5 O33 1.909(7) .
Cu5 O35 1.912(8) .
Cu5 O2 2.001(6) .
Cu5 N5 2.050(7) .
Cu5 O37 2.248(6) .
Cu6 O39 1.912(6) .
Cu6 O41 1.928(6) .
Cu6 N6 2.021(8) .
Cu6 O2 2.024(6) .
Cu6 O43 2.337(7) .
Cu6 O29 2.390(8) .
Cu7 O3 1.881(8) .
Cu7 O19 1.910(8) .
Cu7 O4 1.911(6) .
Cu7 O10 1.958(6) .
Cu7 Cu8 2.9629(18) .
Cu8 O4 1.888(7) .
Cu8 O3 1.897(6) .
Cu8 O28 1.936(8) .
Cu8 O37 1.946(6) .
Cu9 O5 1.886(8) .
Cu9 O6 1.892(6) .
Cu9 O25 1.935(6) .
Cu9 O16 1.941(8) .
Cu9 Cu10 2.9798(18) .
Cu9 Rb1 3.5435(16) .
Cu10 O6 1.891(8) .
Cu10 O5 1.913(6) .
Cu10 O43 1.936(8) .
Cu10 O34 1.961(7) .
Cu10 Rb1 3.5673(18) .
Cu11 O7 1.888(7) .
Cu11 O8 1.910(7) .
Cu11 O22 1.941(7) .
Cu11 O13 1.971(6) .
Cu11 Cu12 2.9557(18) .
Cu11 Rb2 3.860(2) 4_566
Cu12 O7 1.886(7) .
Cu12 O8 1.914(6) .
Cu12 O40 1.947(7) .
Cu12 O31 1.950(7) .
Cu12 Rb2 3.8461(15) 4_566
O1 C1 1.463(12) .
O2 C2 1.422(12) .
O3 C3 1.393(11) .
O4 C4 1.417(11) .
O5 C5 1.433(12) .
O5 Rb1 3.072(7) .
O6 C6 1.409(12) .
O7 C7 1.376(13) .
O8 C8 1.408(11) .
O8 Rb2 3.156(7) 4_566
N1 C9 1.468(12) .
N1 C16 1.491(14) .
N1 C18 1.496(14) .
C9 C14 1.385(12) .
C9 C10 1.391(14) .
C10 C11 1.380(13) .
C10 C15 1.510(12) .
C11 C12 1.364(14) .
C12 C13 1.361(17) .
C13 C14 1.364(15) .
C15 O10 1.251(11) .
C15 O9 1.261(11) .
C16 C17 1.493(15) .
C17 O12 1.226(14) .
C17 O11 1.274(11) .
C18 C19 1.513(15) .
C19 O14 1.200(13) .
C19 O13 1.266(10) .
O14 Rb1 2.831(6) 4_566
O14 Rb2 3.004(9) 4_566
N2 C29 1.470(13) .
N2 C20 1.477(13) .
N2 C27 1.524(11) .
C20 C25 1.363(15) .
C20 C21 1.407(14) .
C21 C22 1.392(15) .
C21 C26 1.486(15) .
C22 C23 1.345(16) .
C23 C24 1.372(15) .
C24 C25 1.389(16) .
C26 O16 1.253(11) .
C26 O15 1.276(12) .
C27 C28 1.540(15) .
C28 O18 1.184(10) .
C28 O17 1.275(12) .
C29 C30 1.533(17) .
C30 O20 1.209(12) .
C30 O19 1.280(13) .
N3 C38 1.467(14) .
N3 C31 1.478(11) .
N3 C40 1.479(11) .
C31 C32 1.378(15) .
C31 C36 1.381(14) .
C32 C33 1.424(13) .
C32 C37 1.486(15) .
C33 C34 1.385(17) .
C34 C35 1.345(17) .
C35 C36 1.394(14) .
C37 O22 1.231(12) .
C37 O21 1.292(11) .
C38 C39 1.510(15) .
C39 O24 1.213(13) .
C39 O23 1.265(13) .
C40 C41 1.534(13) .
C41 O26 1.208(10) .
C41 O25 1.284(12) .
O26 Rb1 2.890(8) .
N4 C42 1.466(13) .
N4 C49 1.483(14) .
N4 C51 1.490(11) .
C42 C47 1.373(16) .
C42 C43 1.414(15) .
C43 C44 1.393(15) .
C43 C48 1.462(16) .
C44 C45 1.337(18) .
C45 C46 1.370(19) .
C46 C47 1.334(17) .
C48 O28 1.248(12) .
C48 O27 1.278(12) .
C49 C50 1.528(17) .
C50 O29 1.207(14) .
C50 O30 1.241(15) .
C51 C52 1.472(16) .
C52 O32 1.232(11) .
C52 O31 1.282(14) .
O32 Rb2 3.034(9) 4_566
N5 C60 1.464(16) .
N5 C53 1.476(12) .
N5 C62 1.485(15) .
C53 C58 1.351(14) .
C53 C54 1.387(15) .
C54 C55 1.403(13) .
C54 C59 1.502(14) .
C55 C56 1.362(16) .
C56 C57 1.318(19) .
C57 C58 1.418(16) .
C59 O34 1.225(13) .
C59 O33 1.295(10) .
C60 C61 1.510(15) .
C61 O36 1.214(14) .
C61 O35 1.273(13) .
C62 C63 1.510(14) .
C63 O38 1.207(12) .
C63 O37 1.283(12) .
N6 C71 1.488(12) .
N6 C73 1.490(14) .
N6 C64 1.499(14) .
C64 C69 1.369(15) .
C64 C65 1.413(12) .
C65 C66 1.350(15) .
C65 C70 1.498(14) .
C66 C67 1.386(15) .
C67 C68 1.383(15) .
C68 C69 1.387(17) .
C70 O40 1.228(10) .
C70 O39 1.280(12) .
C71 C72 1.489(15) .
C72 O42 1.215(11) .
C72 O41 1.292(11) .
C73 C74 1.515(16) .
C74 O44 1.221(13) .
C74 O43 1.273(12) .
O44 Rb2 2.895(6) .
O44 Rb1 2.902(9) .
Rb1 O87B 2.75(5) .
Rb1 O14 2.831(6) 4_565
Rb1 O85 2.909(14) .
Rb1 O87A 2.95(3) .
Rb1 O81 3.021(11) .
Rb1 O82A 3.53(6) .
Rb1 C81B 3.74(3) .
Rb2 O86A 2.94(3) .
Rb2 O83B 2.89(2) .
Rb2 O14 3.004(9) 4_565
Rb2 O81 3.028(11) .
Rb2 O32 3.034(9) 4_565
Rb2 O84B 3.13(3) .
Rb2 O8 3.156(7) 4_565
Rb2 O86B 3.06(3) .
Rb2 O83A 3.27(4) .
Rb2 O84A 3.48(8) .
Rb2 C8 3.541(10) 4_565
O81 C81A 1.34(3) .
O81 C81B 1.45(3) .
C81A C81B 0.65(3) .
O82A O82B 0.98(7) .
O82A C82A 1.36(7) .
O82A C82B 1.61(7) .
O82B C82B 1.40(4) .
C82A C82B 1.63(8) .
C82A C85 1.86(8) .
O83A O83B 0.87(4) .
O83A C83A 1.28(5) .
O83A C83B 1.55(5) .
O83B C83B 1.44(3) .
O83B C83A 1.61(4) .
C83A C83B 0.79(5) .
O84A O84B 0.82(6) .
O84A C84B 0.88(15) .
O84A C84A 1.31(11) .
O84B C84B 1.45(10) .
O84B C84A 1.71(9) .
C84A C84B 1.10(9) .
O85 C85 1.43(2) .
O86A O86B 0.78(5) .
O86A C86 1.48(4) .
O86B C86 1.35(3) .
O87A O87B 1.00(3) .
O87A C87 1.40(3) .
O87B C87 1.39(4) .
O92 C92 1.46(2) .
O93 C93 1.48(3) .
O94A C94B 1.14(5) .
O94A C94A 1.45(2) .
O94B C94A 1.12(6) .
C94A C94B 1.50(4) .
O95 C95 1.31(3) .
O96 C96 1.10(8) .
O96 C96 1.10(8) 3_565
O97 C97B 1.49(6) .
O97 C97A 1.55(5) .
C97A C97B 1.04(7) .
O98A O98B 1.21(5) .
