#------------------------------------------------------------------------------
#$Date: 2025-08-21 14:03:24 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301848 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/82/7028236.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_7028236
loop_
_publ_author_name
'Pascu, Gabriel'
'Deville, Claire'
'Clifford, Sarah E.'
'Guenée, Laure'
'Besnard, Céline'
'Krämer, Karl W'
'Liu, Shi-Xia'
'Decurtins, Silvio'
'Tuna, Floriana'
'McInnes, Eric J. L.'
'Winpenny, Richard E. P.'
'Williams, Alan F.'
_publ_section_title
;
 The coordination chemistry of tartronic acid with copper: magnetic
 studies of a quasi-equilateral tricopper triangle.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              656
_journal_page_last               662
_journal_paper_doi               10.1039/c3dt51838h
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C9 H13 Cu3 O20 Rb3'
_chemical_formula_sum            'C9 H13 Cu3 O20 Rb3'
_chemical_formula_weight         888.22
_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                 94.527(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7676(4)
_cell_length_b                   8.5338(3)
_cell_length_c                   25.7855(7)
_cell_measurement_reflns_used    3641
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      73.0965
_cell_measurement_theta_min      3.4359
_cell_volume                     2142.64(13)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'ORTEP 3 (Farrugia, 1997)'
_computing_publication_material  ShelX_Acta
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 10.4679
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            7668
_diffrn_reflns_theta_full        66.97
_diffrn_reflns_theta_max         73.25
_diffrn_reflns_theta_min         3.44
_exptl_absorpt_coefficient_mu    12.640
_exptl_absorpt_correction_T_max  0.617
_exptl_absorpt_correction_T_min  0.311
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.753
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1700
_exptl_crystal_size_max          0.1534
_exptl_crystal_size_mid          0.0858
_exptl_crystal_size_min          0.0518
_refine_diff_density_max         1.316
_refine_diff_density_min         -1.105
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.291
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         4174
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.301
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0633P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1163
_refine_ls_wR_factor_ref         0.1208
_reflns_number_gt                3715
_reflns_number_total             4174
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51838h.txt
_cod_data_source_block           2
_cod_original_cell_volume        2142.63(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7028236
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Rb1 Rb 0.25070(5) 0.70835(6) 0.737786(19) 0.02915(15) Uani 1 1 d . . .
Rb2 Rb 0.65174(6) 0.20511(6) 0.60738(2) 0.03743(16) Uani 1 1 d . . .
Rb3 Rb 0.30257(5) 0.16231(6) 0.505155(18) 0.02684(15) Uani 1 1 d . . .
Cu1 Cu 0.30182(7) 0.40056(8) 0.62592(3) 0.02160(18) Uani 1 1 d . . .
Cu2 Cu 0.12124(8) 0.73178(10) 0.60502(3) 0.02644(19) Uani 1 1 d . A .
Cu3 Cu -0.00463(7) 0.41887(8) 0.66984(3) 0.02293(18) Uani 1 1 d . . .
O1 O 0.4358(4) 0.4181(4) 0.57533(14) 0.0271(7) Uani 1 1 d . . .
O1W O 0.4185(4) 0.4659(5) 0.79806(16) 0.0377(9) Uani 1 1 d D . .
H1WA H 0.4919 0.4582 0.8070 0.057 Uiso 1 1 d RD . .
H1WB H 0.3693 0.3792 0.8088 0.057 Uiso 1 1 d RD . .
O2 O 0.5909(4) 0.5889(5) 0.55181(15) 0.0325(8) Uani 1 1 d . . .
O2W O 0.5070(4) 0.3859(5) 0.69779(16) 0.0365(9) Uani 1 1 d . . .
H2WA H 0.4659 0.3967 0.7213 0.055 Uiso 1 1 d R . .
H2WB H 0.5493 0.4623 0.6942 0.055 Uiso 1 1 d R . .
O3 O 0.2939(3) 0.6286(4) 0.62214(12) 0.0208(6) Uani 1 1 d . . .
O3W O 0.1770(6) 0.5074(9) 0.4800(2) 0.0739(19) Uani 1 1 d . A .
H3WA H 0.1236 0.4790 0.4527 0.111 Uiso 1 1 d R . .
H3WB H 0.2550 0.5183 0.4680 0.111 Uiso 1 1 d R . .
O4 O 0.2076(4) 0.8237(5) 0.54828(14) 0.0306(8) Uani 1 1 d . . .
O5 O 0.4071(4) 0.8444(5) 0.51346(16) 0.0339(9) Uani 1 1 d . . .
O6 O -0.0433(4) 0.8462(6) 0.58586(16) 0.0409(10) Uani 1 1 d . . .
O7 O -0.2492(4) 0.9004(4) 0.61079(15) 0.0308(8) Uani 1 1 d . . .
O8 O 0.0204(4) 0.6430(4) 0.65903(13) 0.0226(7) Uani 1 1 d . . .
O9 O -0.1980(4) 0.4623(4) 0.65764(14) 0.0280(7) Uani 1 1 d . . .
O10 O -0.3392(4) 0.6519(4) 0.67798(14) 0.0268(7) Uani 1 1 d . . .
O11 O -0.0461(4) 0.2046(4) 0.68640(16) 0.0293(8) Uani 1 1 d . . .
O12 O 0.0520(4) 0.0034(4) 0.73006(15) 0.0317(8) Uani 1 1 d . . .
O13 O 0.1851(3) 0.3611(4) 0.68170(12) 0.0217(7) Uani 1 1 d . . .
O14 O 0.3186(4) 0.1739(4) 0.62107(14) 0.0271(8) Uani 1 1 d . . .
O15 O 0.2975(5) -0.0375(5) 0.66947(16) 0.0364(9) Uani 1 1 d . . .
O16A O 0.9341(10) 0.1585(12) 0.5501(4) 0.0442(15) Uiso 0.509(10) 1 d P A 1
H16A H 0.8875 0.1605 0.5217 0.066 Uiso 0.509(10) 1 d PR A 1
H16B H 0.9397 0.0632 0.5625 0.066 Uiso 0.509(10) 1 d PR A 1
O16B O 0.9948(11) 0.1296(13) 0.5358(4) 0.0442(15) Uiso 0.491(10) 1 d P . 2
H16C H 0.9766 0.0296 0.5539 0.066 Uiso 0.491(10) 1 d PR A 2
H16D H 0.9262 0.1333 0.5053 0.066 Uiso 0.491(10) 1 d PR A 2
C19 C -0.2264(5) 0.6050(6) 0.66610(17) 0.0218(9) Uani 1 1 d . A .
C22 C -0.1068(5) 0.7215(5) 0.66297(18) 0.0213(9) Uani 1 1 d . A .
H22 H -0.0994 0.7853 0.6956 0.026 Uiso 1 1 calc R . .
C27 C 0.0587(5) 0.1257(6) 0.70595(19) 0.0241(10) Uani 1 1 d . . .
C28 C -0.1406(5) 0.8325(6) 0.6169(2) 0.0252(10) Uani 1 1 d . . .
C29 C 0.1981(5) 0.2026(5) 0.69817(19) 0.0213(9) Uani 1 1 d . A .
H29 H 0.2535 0.2014 0.7325 0.026 Uiso 1 1 calc R . .
C30 C 0.3963(5) 0.6883(5) 0.59167(19) 0.0210(9) Uani 1 1 d . . .
H30 H 0.4589 0.7556 0.6148 0.025 Uiso 1 1 calc R . .
C33 C 0.4827(5) 0.5569(6) 0.57078(18) 0.0224(9) Uani 1 1 d . . .
C34 C 0.2751(5) 0.1025(6) 0.65990(19) 0.0240(10) Uani 1 1 d . . .
C35 C 0.3350(5) 0.7920(6) 0.5466(2) 0.0244(10) Uani 1 1 d . . .
O4W O 0.0835(5) 0.4086(6) 0.56797(19) 0.0498(12) Uani 1 1 d . . .
H4WA H 0.1000 0.4475 0.5343 0.060 Uiso 1 1 d R . .
H4WB H 0.0120 0.3543 0.5720 0.060 Uiso 1 1 d R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.4688 1.6079 '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
O15 Rb1 O11 125.19(11) 1_565 2_556
O15 Rb1 O8 82.52(12) 1_565 .
O11 Rb1 O8 86.20(10) 2_556 .
O15 Rb1 O1W 137.49(12) 1_565 .
O11 Rb1 O1W 91.17(11) 2_556 .
O8 Rb1 O1W 125.47(11) . .
O15 Rb1 O3 62.31(10) 1_565 .
O11 Rb1 O3 142.50(10) 2_556 .
O8 Rb1 O3 57.07(9) . .
O1W Rb1 O3 103.62(10) . .
O15 Rb1 O2W 79.09(12) 1_565 2_656
O11 Rb1 O2W 100.23(11) 2_556 2_656
O8 Rb1 O2W 160.92(10) . 2_656
O1W Rb1 O2W 72.71(11) . 2_656
O3 Rb1 O2W 116.98(10) . 2_656
O15 Rb1 O12 59.04(10) 1_565 1_565
O11 Rb1 O12 66.51(10) 2_556 1_565
O8 Rb1 O12 71.28(10) . 1_565
O1W Rb1 O12 152.43(11) . 1_565
O3 Rb1 O12 103.95(9) . 1_565
O2W Rb1 O12 94.67(11) 2_656 1_565
O15 Rb1 O13 116.23(10) 1_565 .
O11 Rb1 O13 99.39(9) 2_556 .
O8 Rb1 O13 54.99(9) . .
O1W Rb1 O13 71.95(10) . .
O3 Rb1 O13 55.11(8) . .
O2W Rb1 O13 139.62(10) 2_656 .
O12 Rb1 O13 125.55(10) 1_565 .
O15 Rb1 C27 126.19(12) 1_565 2_556
O11 Rb1 C27 20.43(12) 2_556 2_556
O8 Rb1 C27 67.37(11) . 2_556
O1W Rb1 C27 95.73(11) . 2_556
O3 Rb1 C27 122.34(11) . 2_556
O2W Rb1 C27 120.61(11) 2_656 2_556
O12 Rb1 C27 69.21(11) 1_565 2_556
O13 Rb1 C27 81.90(10) . 2_556
O15 Rb1 O9 92.57(10) 1_565 2_556
O11 Rb1 O9 48.92(10) 2_556 2_556
O8 Rb1 O9 119.40(9) . 2_556
O1W Rb1 O9 97.73(10) . 2_556
O3 Rb1 O9 154.59(9) . 2_556
O2W Rb1 O9 56.87(9) 2_656 2_556
O12 Rb1 O9 55.65(9) 1_565 2_556
O13 Rb1 O9 147.35(8) . 2_556
C27 Rb1 O9 68.10(10) 2_556 2_556
O15 Rb1 Cu2 54.96(9) 1_565 .
O11 Rb1 Cu2 115.91(8) 2_556 .
O8 Rb1 Cu2 32.69(7) . .
O1W Rb1 Cu2 132.51(9) . .
O3 Rb1 Cu2 32.62(6) . .
O2W Rb1 Cu2 132.17(8) 2_656 .
O12 Rb1 Cu2 74.11(7) 1_565 .
O13 Rb1 Cu2 65.90(6) . .
C27 Rb1 Cu2 98.98(8) 2_556 .
O9 Rb1 Cu2 129.65(6) 2_556 .
O15 Rb1 O12 133.49(12) 1_565 2_556
O11 Rb1 O12 38.34(10) 2_556 2_556
O8 Rb1 O12 58.11(9) . 2_556
O1W Rb1 O12 88.31(10) . 2_556
O3 Rb1 O12 106.90(9) . 2_556
O2W Rb1 O12 135.00(10) 2_656 2_556
O12 Rb1 O12 83.71(4) 1_565 2_556
O13 Rb1 O12 62.21(8) . 2_556
C27 Rb1 O12 19.71(10) 2_556 2_556
O9 Rb1 O12 87.16(8) 2_556 2_556
Cu2 Rb1 O12 90.74(7) . 2_556
O7 Rb2 O1 148.59(12) 1_645 .
O7 Rb2 O9 122.31(11) 1_645 1_655
O1 Rb2 O9 89.06(11) . 1_655
O7 Rb2 O5 86.65(11) 1_645 3_666
O1 Rb2 O5 74.13(10) . 3_666
O9 Rb2 O5 126.27(11) 1_655 3_666
O7 Rb2 O2W 126.81(11) 1_645 .
O1 Rb2 O2W 63.10(10) . .
O9 Rb2 O2W 63.07(10) 1_655 .
O5 Rb2 O2W 136.46(11) 3_666 .
O7 Rb2 O16A 66.0(2) 1_645 .
O1 Rb2 O16A 125.41(19) . .
O9 Rb2 O16A 82.99(19) 1_655 .
O5 Rb2 O16A 68.28(18) 3_666 .
O2W Rb2 O16A 145.57(19) . .
O7 Rb2 O1W 59.20(11) 1_645 2_646
O1 Rb2 O1W 114.61(10) . 2_646
O9 Rb2 O1W 105.48(11) 1_655 2_646
O5 Rb2 O1W 128.05(10) 3_666 2_646
O2W Rb2 O1W 68.37(10) . 2_646
O16A Rb2 O1W 119.58(19) . 2_646
O7 Rb2 O14 105.33(10) 1_645 .
O1 Rb2 O14 51.15(10) . .
O9 Rb2 O14 118.80(10) 1_655 .
O5 Rb2 O14 89.46(10) 3_666 .
O2W Rb2 O14 57.93(10) . .
O16A Rb2 O14 156.03(18) . .
O1W Rb2 O14 66.88(10) 2_646 .
O7 Rb2 O11 72.55(10) 1_645 1_655
O1 Rb2 O11 138.51(10) . 1_655
O9 Rb2 O11 49.91(9) 1_655 1_655
O5 Rb2 O11 131.61(10) 3_666 1_655
O2W Rb2 O11 88.69(10) . 1_655
O16A Rb2 O11 63.38(18) . 1_655
O1W Rb2 O11 77.32(10) 2_646 1_655
O14 Rb2 O11 137.61(9) . 1_655
O7 Rb2 C33 164.47(12) 1_645 .
O1 Rb2 C33 19.86(11) . .
O9 Rb2 C33 71.52(11) 1_655 .
O5 Rb2 C33 78.71(11) 3_666 .
O2W Rb2 C33 63.97(11) . .
O16A Rb2 C33 112.29(19) . .
O1W Rb2 C33 127.34(10) 2_646 .
O14 Rb2 C33 69.70(10) . .
O11 Rb2 C33 121.38(10) 1_655 .
O7 Rb2 O2 155.57(10) 1_645 .
O1 Rb2 O2 38.02(10) . .
O9 Rb2 O2 63.26(10) 1_655 .
O5 Rb2 O2 73.59(10) 3_666 .
O2W Rb2 O2 77.53(10) . .
O16A Rb2 O2 92.85(19) . .
O1W Rb2 O2 145.07(9) 2_646 .
O14 Rb2 O2 89.02(9) . .
O11 Rb2 O2 110.01(9) 1_655 .
C33 Rb2 O2 19.84(10) . .
O7 Rb2 Cu1 135.24(9) 1_645 .
O1 Rb2 Cu1 28.55(7) . .
O9 Rb2 Cu1 92.26(7) 1_655 .
O5 Rb2 Cu1 94.94(7) 3_666 .
O2W Rb2 Cu1 42.24(8) . .
O16A Rb2 Cu1 153.90(17) . .
O1W Rb2 Cu1 86.45(7) 2_646 .
O14 Rb2 Cu1 30.21(6) . .
O11 Rb2 Cu1 130.59(7) 1_655 .
C33 Rb2 Cu1 42.65(8) . .
O2 Rb2 Cu1 62.47(6) . .
O2 Rb3 O5 126.80(11) 3_666 1_545
O2 Rb3 O5 61.72(11) 3_666 3_666
O5 Rb3 O5 69.66(13) 1_545 3_666
O2 Rb3 O14 120.23(11) 3_666 .
O5 Rb3 O14 88.09(11) 1_545 .
O5 Rb3 O14 101.00(11) 3_666 .
O2 Rb3 O7 70.30(11) 3_666 3_566
O5 Rb3 O7 86.55(11) 1_545 3_566
O5 Rb3 O7 85.88(11) 3_666 3_566
O14 Rb3 O7 169.23(11) . 3_566
O2 Rb3 O1 67.33(10) 3_666 .
O5 Rb3 O1 119.53(11) 1_545 .
O5 Rb3 O1 74.77(11) 3_666 .
O14 Rb3 O1 52.94(10) . .
O7 Rb3 O1 137.63(10) 3_566 .
O2 Rb3 O16B 126.1(2) 3_666 1_455
O5 Rb3 O16B 103.5(2) 1_545 1_455
O5 Rb3 O16B 172.1(2) 3_666 1_455
O14 Rb3 O16B 74.32(19) . 1_455
O7 Rb3 O16B 97.88(19) 3_566 1_455
O1 Rb3 O16B 106.4(2) . 1_455
O2 Rb3 O3W 50.32(13) 3_666 .
O5 Rb3 O3W 172.55(15) 1_545 .
O5 Rb3 O3W 110.07(14) 3_666 .
O14 Rb3 O3W 99.20(13) . .
O7 Rb3 O3W 86.01(13) 3_566 .
O1 Rb3 O3W 66.80(15) . .
O16B Rb3 O3W 77.2(2) 1_455 .
O2 Rb3 O4 165.98(11) 3_666 1_545
O5 Rb3 O4 41.68(10) 1_545 1_545
O5 Rb3 O4 110.23(10) 3_666 1_545
O14 Rb3 O4 71.41(10) . 1_545
O7 Rb3 O4 98.52(10) 3_566 1_545
O1 Rb3 O4 123.39(10) . 1_545
O16B Rb3 O4 62.4(2) 1_455 1_545
O3W Rb3 O4 139.66(13) . 1_545
O2 Rb3 O6 86.59(11) 3_666 3_566
O5 Rb3 O6 106.06(12) 1_545 3_566
O5 Rb3 O6 125.60(11) 3_666 3_566
O14 Rb3 O6 133.40(10) . 3_566
O7 Rb3 O6 40.38(10) 3_566 3_566
O1 Rb3 O6 134.41(11) . 3_566
O16B Rb3 O6 59.33(18) 1_455 3_566
O3W Rb3 O6 67.78(15) . 3_566
O4 Rb3 O6 90.00(11) 1_545 3_566
O2 Rb3 C35 147.87(12) 3_666 1_545
O5 Rb3 C35 21.32(12) 1_545 1_545
O5 Rb3 C35 88.01(12) 3_666 1_545
O14 Rb3 C35 73.42(11) . 1_545
O7 Rb3 C35 98.78(11) 3_566 1_545
O1 Rb3 C35 117.40(11) . 1_545
O16B Rb3 C35 84.5(2) 1_455 1_545
O3W Rb3 C35 161.65(14) . 1_545
O4 Rb3 C35 22.26(12) 1_545 1_545
O6 Rb3 C35 104.69(13) 3_566 1_545
O2 Rb3 C28 70.94(12) 3_666 3_566
O5 Rb3 C28 102.43(12) 1_545 3_566
O5 Rb3 C28 103.58(12) 3_666 3_566
O14 Rb3 C28 155.32(12) . 3_566
O7 Rb3 C28 20.59(11) 3_566 3_566
O1 Rb3 C28 132.95(11) . 3_566
O16B Rb3 C28 81.49(19) 1_455 3_566
O3W Rb3 C28 70.26(15) . 3_566
O4 Rb3 C28 101.70(11) 1_545 3_566
O6 Rb3 C28 22.16(11) 3_566 3_566
C35 Rb3 C28 109.44(12) 1_545 3_566
O2 Rb3 H3WB 35.3 3_666 .
O5 Rb3 H3WB 161.7 1_545 .
O5 Rb3 H3WB 95.1 3_666 .
O14 Rb3 H3WB 105.2 . .
O7 Rb3 H3WB 82.1 3_566 .
O1 Rb3 H3WB 63.0 . .
O16B Rb3 H3WB 92.3 1_455 .
O3W Rb3 H3WB 15.1 . .
O4 Rb3 H3WB 154.6 1_545 .
O6 Rb3 H3WB 74.0 3_566 .
C35 Rb3 H3WB 176.8 1_545 .
C28 Rb3 H3WB 70.5 3_566 .
O2 Rb3 H4WA 79.3 3_666 .
O5 Rb3 H4WA 153.8 1_545 .
O5 Rb3 H4WA 132.0 3_666 .
O14 Rb3 H4WA 74.3 . .
O7 Rb3 H4WA 107.3 3_566 .
O1 Rb3 H4WA 64.5 . .
O16B Rb3 H4WA 53.5 1_455 .
O3W Rb3 H4WA 30.7 . .
O4 Rb3 H4WA 112.9 1_545 .
O6 Rb3 H4WA 74.7 3_566 .
C35 Rb3 H4WA 132.5 1_545 .
C28 Rb3 H4WA 87.6 3_566 .
H3WB Rb3 H4WA 44.5 . .
O1 Cu1 O13 171.71(15) . .
O1 Cu1 O14 88.19(15) . .
O13 Cu1 O14 86.13(15) . .
O1 Cu1 O3 85.11(15) . .
O13 Cu1 O3 100.82(14) . .
O14 Cu1 O3 172.77(14) . .
O1 Cu1 Rb3 55.17(12) . .
O13 Cu1 Rb3 124.59(11) . .
O14 Cu1 Rb3 52.93(11) . .
O3 Cu1 Rb3 120.43(10) . .
O1 Cu1 Rb2 45.17(11) . .
O13 Cu1 Rb2 126.55(10) . .
O14 Cu1 Rb2 58.90(12) . .
O3 Cu1 Rb2 117.14(10) . .
Rb3 Cu1 Rb2 66.454(16) . .
O1 Cu1 Rb1 124.98(12) . .
O13 Cu1 Rb1 57.21(10) . .
O14 Cu1 Rb1 136.21(11) . .
O3 Cu1 Rb1 50.79(9) . .
Rb3 Cu1 Rb1 168.71(2) . .
Rb2 Cu1 Rb1 122.65(2) . .
O6 Cu2 O4 90.31(17) . .
O6 Cu2 O3 175.89(18) . .
O4 Cu2 O3 86.07(15) . .
O6 Cu2 O8 85.43(16) . .
O4 Cu2 O8 175.37(15) . .
O3 Cu2 O8 98.25(14) . .
O6 Cu2 Rb1 120.31(14) . .
O4 Cu2 Rb1 127.86(12) . .
O3 Cu2 Rb1 60.99(10) . .
O8 Cu2 Rb1 56.28(11) . .
O13 Cu3 O9 176.22(16) . .
O13 Cu3 O11 86.46(15) . .
O9 Cu3 O11 89.91(16) . .
O13 Cu3 O8 98.29(15) . .
O9 Cu3 O8 85.43(16) . .
O11 Cu3 O8 172.89(16) . .
O13 Cu3 Rb1 60.49(10) . .
O9 Cu3 Rb1 123.00(11) . .
O11 Cu3 Rb1 130.57(12) . .
O8 Cu3 Rb1 49.41(10) . .
O13 Cu3 Rb1 114.42(10) . 2_546
O9 Cu3 Rb1 63.28(12) . 2_546
O11 Cu3 Rb1 44.45(11) . 2_546
O8 Cu3 Rb1 128.44(10) . 2_546
Rb1 Cu3 Rb1 114.999(19) . 2_546
O13 Cu3 Rb2 135.14(11) . 1_455
O9 Cu3 Rb2 41.33(11) . 1_455
O11 Cu3 Rb2 58.52(12) . 1_455
O8 Cu3 Rb2 119.68(11) . 1_455
Rb1 Cu3 Rb2 164.29(2) . 1_455
Rb1 Cu3 Rb2 60.594(15) 2_546 1_455
C33 O1 Cu1 113.7(3) . .
C33 O1 Rb2 110.8(3) . .
Cu1 O1 Rb2 106.28(15) . .
C33 O1 Rb3 138.2(3) . .
Cu1 O1 Rb3 93.73(14) . .
Rb2 O1 Rb3 89.26(10) . .
Rb1 O1W Rb2 79.55(10) . 2_656
Rb1 O1W H1WA 134.5 . .
Rb2 O1W H1WA 94.4 2_656 .
Rb1 O1W H1WB 115.2 . .
Rb2 O1W H1WB 97.5 2_656 .
H1WA O1W H1WB 110.2 . .
C33 O2 Rb3 137.4(3) . 3_666
C33 O2 Rb2 76.1(3) . .
Rb3 O2 Rb2 146.41(13) 3_666 .
Rb1 O2W Rb2 78.32(10) 2_646 .
Rb1 O2W H2WA 93.5 2_646 .
Rb2 O2W H2WA 158.2 . .
Rb1 O2W H2WB 94.7 2_646 .
Rb2 O2W H2WB 92.7 . .
H2WA O2W H2WB 108.2 . .
C30 O3 Cu2 110.7(3) . .
C30 O3 Cu1 111.1(3) . .
Cu2 O3 Cu1 119.92(18) . .
C30 O3 Rb1 127.4(3) . .
Cu2 O3 Rb1 86.40(11) . .
Cu1 O3 Rb1 100.24(12) . .
Rb3 O3W H3WA 95.8 . .
Rb3 O3W H3WB 80.6 . .
H3WA O3W H3WB 103.4 . .
C35 O4 Cu2 115.3(3) . .
C35 O4 Rb3 82.7(3) . 1_565
Cu2 O4 Rb3 141.18(19) . 1_565
C35 O5 Rb3 100.0(3) . 1_565
C35 O5 Rb3 136.3(4) . 3_666
Rb3 O5 Rb3 110.34(13) 1_565 3_666
C35 O5 Rb2 124.5(4) . 3_666
Rb3 O5 Rb2 90.96(10) 1_565 3_666
Rb3 O5 Rb2 86.47(10) 3_666 3_666
C28 O6 Cu2 115.9(3) . .
C28 O6 Rb3 83.0(3) . 3_566
Cu2 O6 Rb3 138.7(2) . 3_566
C28 O7 Rb2 139.0(4) . 1_465
C28 O7 Rb3 97.1(3) . 3_566
Rb2 O7 Rb3 95.83(11) 1_465 3_566
C22 O8 Cu2 111.5(3) . .
C22 O8 Cu3 109.3(3) . .
Cu2 O8 Cu3 124.52(18) . .
C22 O8 Rb1 118.9(3) . .
Cu2 O8 Rb1 91.02(13) . .
Cu3 O8 Rb1 100.58(13) . .
C19 O9 Cu3 112.4(3) . .
C19 O9 Rb2 134.0(3) . 1_455
Cu3 O9 Rb2 112.56(15) . 1_455
C19 O9 Rb1 114.2(3) . 2_546
Cu3 O9 Rb1 87.54(13) . 2_546
Rb2 O9 Rb1 77.09(9) 1_455 2_546
C27 O11 Cu3 114.0(3) . .
C27 O11 Rb1 108.0(3) . 2_546
Cu3 O11 Rb1 107.83(15) . 2_546
C27 O11 Rb2 147.6(3) . 1_455
Cu3 O11 Rb2 93.03(14) . 1_455
Rb1 O11 Rb2 78.21(9) 2_546 1_455
C27 O12 Rb1 130.8(3) . 1_545
C27 O12 Rb1 77.2(3) . 2_546
Rb1 O12 Rb1 151.96(12) 1_545 2_546
C29 O13 Cu3 110.8(3) . .
C29 O13 Cu1 110.1(3) . .
Cu3 O13 Cu1 117.08(17) . .
C29 O13 Rb1 135.0(3) . .
Cu3 O13 Rb1 89.48(12) . .
Cu1 O13 Rb1 93.64(12) . .
C34 O14 Cu1 113.0(3) . .
C34 O14 Rb3 141.1(3) . .
Cu1 O14 Rb3 95.70(13) . .
C34 O14 Rb2 120.9(3) . .
Cu1 O14 Rb2 90.89(13) . .
Rb3 O14 Rb2 82.54(9) . .
C34 O15 Rb1 145.4(4) . 1_545
Rb2 O16A H16A 88.4 . .
Rb2 O16A H16B 88.7 . .
H16A O16A H16B 110.9 . .
Rb2 O16A H16C 112.5 . .
Rb2 O16A H16D 118.5 . .
Rb3 O16B H16A 141.4 1_655 .
Rb3 O16B H16B 137.7 1_655 .
Rb3 O16B H16C 113.5 1_655 .
Rb3 O16B H16D 113.0 1_655 .
H16C O16B H16D 105.3 . .
O10 C19 O9 124.3(5) . .
O10 C19 C22 120.0(4) . .
O9 C19 C22 115.6(4) . .
O8 C22 C28 111.8(4) . .
O8 C22 C19 111.7(4) . .
C28 C22 C19 108.7(4) . .
O8 C22 H22 108.2 . .
C28 C22 H22 108.2 . .
C19 C22 H22 108.2 . .
O12 C27 O11 124.9(5) . .
O12 C27 C29 121.0(5) . .
O11 C27 C29 114.1(4) . .
O12 C27 Rb1 83.1(3) . 2_546
O11 C27 Rb1 51.6(2) . 2_546
C29 C27 Rb1 139.9(3) . 2_546
O7 C28 O6 123.8(5) . .
O7 C28 C22 122.0(5) . .
O6 C28 C22 114.2(4) . .
O7 C28 Rb3 62.3(3) . 3_566
O6 C28 Rb3 74.8(3) . 3_566
C22 C28 Rb3 141.1(3) . 3_566
O13 C29 C27 112.7(4) . .
O13 C29 C34 111.9(4) . .
C27 C29 C34 109.2(4) . .
O13 C29 H29 107.6 . .
C27 C29 H29 107.6 . .
C34 C29 H29 107.6 . .
O3 C30 C33 111.5(4) . .
O3 C30 C35 112.0(4) . .
C33 C30 C35 110.4(4) . .
O3 C30 H30 107.6 . .
C33 C30 H30 107.6 . .
C35 C30 H30 107.6 . .
O2 C33 O1 124.6(5) . .
O2 C33 C30 119.6(5) . .
O1 C33 C30 115.9(4) . .
O2 C33 Rb2 84.0(3) . .
O1 C33 Rb2 49.4(2) . .
C30 C33 Rb2 142.4(3) . .
O15 C34 O14 123.7(5) . .
O15 C34 C29 119.6(5) . .
O14 C34 C29 116.6(4) . .
O5 C35 O4 123.8(5) . .
O5 C35 C30 121.4(5) . .
O4 C35 C30 114.7(4) . .
O5 C35 Rb3 58.7(3) . 1_565
O4 C35 Rb3 75.1(3) . 1_565
C30 C35 Rb3 143.5(3) . 1_565
Rb3 O4W H4WA 68.5 . .
Rb3 O4W H4WB 105.5 . .
H4WA O4W H4WB 119.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Rb1 O15 2.854(4) 1_565
Rb1 O11 2.904(4) 2_556
Rb1 O8 2.962(4) .
Rb1 O1W 2.997(4) .
Rb1 O3 3.120(3) .
Rb1 O2W 3.168(4) 2_656
Rb1 O12 3.175(4) 1_565
Rb1 O13 3.337(3) .
Rb1 C27 3.525(5) 2_556
Rb1 O9 3.529(4) 2_556
Rb1 Cu2 3.5602(9) .
Rb1 O12 3.588(4) 2_556
Rb2 O7 2.773(4) 1_645
Rb2 O1 2.857(4) .
Rb2 O9 2.890(4) 1_655
Rb2 O5 3.152(4) 3_666
Rb2 O2W 3.215(4) .
Rb2 O16A 3.254(11) .
Rb2 O1W 3.293(4) 2_646
Rb2 O14 3.311(4) .
Rb2 O11 3.452(4) 1_655
Rb2 C33 3.519(5) .
Rb2 O2 3.605(4) .
Rb2 Cu1 3.8666(9) .
Rb3 O2 2.826(4) 3_666
Rb3 O5 2.901(4) 1_545
Rb3 O5 2.914(4) 3_666
Rb3 O14 2.982(4) .
Rb3 O7 3.042(4) 3_566
Rb3 O1 3.060(4) .
Rb3 O16B 3.180(11) 1_455
Rb3 O3W 3.236(7) .
Rb3 O4 3.257(4) 1_545
Rb3 O6 3.315(5) 3_566
Rb3 C35 3.344(5) 1_545
Rb3 C28 3.409(5) 3_566
Rb3 H3WB 3.2086 .
Rb3 H4WA 3.2622 .
Cu1 O1 1.925(3) .
Cu1 O13 1.934(3) .
Cu1 O14 1.946(4) .
Cu1 O3 1.950(3) .
Cu2 O6 1.912(4) .
Cu2 O4 1.914(4) .
Cu2 O3 1.923(3) .
Cu2 O8 1.923(3) .
Cu3 O13 1.919(3) .
Cu3 O9 1.926(4) .
Cu3 O11 1.928(4) .
Cu3 O8 1.951(4) .
Cu3 Rb1 3.9472(9) 2_546
Cu3 Rb2 4.0415(10) 1_455
O1 C33 1.279(6) .
O1W Rb2 3.294(4) 2_656
O1W H1WA 0.7389 .
O1W H1WB 0.9357 .
O2 C33 1.230(6) .
O2 Rb3 2.826(4) 3_666
O2W Rb1 3.168(4) 2_646
O2W H2WA 0.7580 .
O2W H2WB 0.7813 .
O3 C30 1.414(5) .
O3W H3WA 0.8763 .
O3W H3WB 0.8494 .
O4 C35 1.277(7) .
O4 Rb3 3.257(4) 1_565
O5 C35 1.234(6) .
O5 Rb3 2.901(4) 1_565
O5 Rb3 2.914(4) 3_666
O5 Rb2 3.152(4) 3_666
O6 C28 1.295(7) .
O6 Rb3 3.315(5) 3_566
O7 C28 1.208(7) .
O7 Rb2 2.773(4) 1_465
O7 Rb3 3.041(4) 3_566
O8 C22 1.422(6) .
O9 C19 1.271(6) .
O9 Rb2 2.890(4) 1_455
O9 Rb1 3.529(4) 2_546
O10 C19 1.234(6) .
O11 C27 1.293(7) .
O11 Rb1 2.904(4) 2_546
O11 Rb2 3.452(4) 1_455
O12 C27 1.219(6) .
O12 Rb1 3.175(4) 1_545
O12 Rb1 3.588(4) 2_546
O13 C29 1.420(6) .
O14 C34 1.273(6) .
O15 C34 1.236(7) .
O15 Rb1 2.854(4) 1_545
O16A H16A 0.8319 .
O16A H16B 0.8741 .
O16A H16C 1.1765 .
O16A H16D 1.1722 .
O16B Rb3 3.180(10) 1_655
O16B H16A 1.1140 .
O16B H16B 1.0694 .
O16B H16C 0.9951 .
O16B H16D 0.9934 .
C19 C22 1.541(6) .
C22 C28 1.535(7) .
C22 H22 1.0000 .
C27 C29 1.540(7) .
C27 Rb1 3.525(5) 2_546
C28 Rb3 3.409(5) 3_566
C29 C34 1.545(7) .
C29 H29 1.0000 .
C30 C33 1.527(7) .
C30 C35 1.543(7) .
C30 H30 1.0000 .
C35 Rb3 3.344(5) 1_565
O4W H4WA 0.9545 .
O4W H4WB 0.8512 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WA O15 0.74 2.10 2.834(6) 173.7 2_656
O1W H1WB O10 0.94 2.00 2.870(6) 154.9 2_546
O1W H1WB O7 0.94 2.47 3.030(5) 118.6 2_546
O2W H2WA O1W 0.76 2.15 2.873(6) 159.1 .
O2W H2WB O10 0.78 2.01 2.791(6) 174.6 1_655
O3W H3WA O4W 0.88 2.26 2.832(8) 122.4 3_566
O3W H3WB O2 0.85 1.87 2.604(7) 144.2 3_666
O16A H16A O4 0.83 1.97 2.797(10) 174.3 3_666
O16A H16B O6 0.87 1.95 2.823(11) 176.2 1_645
O16A H16B O7 0.87 2.69 3.309(11) 128.6 1_645
O16B H16C O6 1.00 1.79 2.780(11) 175.8 1_645
O16B H16D O4 0.99 1.86 2.845(10) 169.9 3_666
O4W H4WA O3W 0.95 1.72 2.649(8) 163.7 .
O4W H4WB O16A 0.85 1.90 2.606(11) 139.0 1_455
O4W H4WB O16B 0.85 2.13 2.644(12) 118.3 1_455
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139162992
