#------------------------------------------------------------------------------
#$Date: 2025-08-22 17:55:42 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301864 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/21/28/7212819.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_7212819
loop_
_publ_author_name
'Sasmal, Sujit'
'Majumder, Samit'
'Hazra, Susanta'
'Sparkes, Hazel A.'
'Howard, Judith A. K.'
'Nayak, Malabika'
'Mohanta, Sasankasekhar'
_publ_section_title
;
 Tetrametallic [2 × 1 + 1 × 2], octametallic
 double-decker--triple-decker [5 × 1 + 3 × 1], hexametallic
 quadruple-decker and dimetallic-based one-dimensional complexes of
 copper(ii) and s block metal ions derived from
 N,N′-ethylenebis(3-ethoxysalicylaldimine)
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              4131
_journal_paper_doi               10.1039/c0ce00154f
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C134 H144 B2 Cu4 N8 O20 Rb2'
_chemical_formula_weight         2633.3
_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                115.765(4)
_cell_angle_beta                 106.404(3)
_cell_angle_gamma                91.471(3)
_cell_formula_units_Z            1
_cell_length_a                   14.0693(5)
_cell_length_b                   14.9039(6)
_cell_length_c                   16.9493(5)
_cell_measurement_reflns_used    18944
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      32.6345
_cell_measurement_theta_min      2.5759
_cell_volume                     3024.8(2)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May  6 2009,17:20:42)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May  6 2009,17:20:42)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May  6 2009,17:20:42)
;
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 16.1511
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            33356
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    1.566
_exptl_absorpt_correction_T_max  0.742
_exptl_absorpt_correction_T_min  0.586
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May  6 2009,17:20:42)
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            red
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1364
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     784
_refine_ls_number_reflns         12322
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0237
_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)+(0.0327P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0566
_refine_ls_wR_factor_ref         0.0577
_reflns_number_gt                9646
_reflns_number_total             12322
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00154f.txt
_cod_data_source_block           6
_cod_original_cell_volume        3024.78(19)
_cod_database_code               7212819
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Rb1 Rb 0.097913(13) 0.740482(12) 0.400690(11) 0.01814(5) Uani 1 1 d . . .
Cu1 Cu -0.006016(16) 0.625793(16) 0.519693(14) 0.01980(6) Uani 1 1 d . . .
Cu2 Cu 0.071317(15) 0.943636(15) 0.625561(13) 0.01488(5) Uani 1 1 d . A .
O1 O 0.29811(8) 0.76420(9) 0.55076(8) 0.0217(3) Uani 1 1 d . . .
O2 O 0.12426(8) 0.69388(9) 0.54808(7) 0.0199(3) Uani 1 1 d . . .
O3 O -0.02190(8) 0.58080(9) 0.39230(8) 0.0196(3) Uani 1 1 d . . .
O4 O -0.00417(9) 0.53434(9) 0.23026(8) 0.0247(3) Uani 1 1 d . . .
O5 O 0.22160(8) 0.93023(9) 0.42183(7) 0.0189(3) Uani 1 1 d . . .
O6 O 0.15057(8) 0.94316(8) 0.54983(7) 0.0164(2) Uani 1 1 d . . .
O7 O -0.03507(8) 0.85177(8) 0.51488(7) 0.0179(3) Uani 1 1 d . . .
O8 O -0.16100(8) 0.74536(9) 0.34933(7) 0.0204(3) Uani 1 1 d . A .
O9 O 0.00537(9) 1.08878(9) 0.61997(8) 0.0191(3) Uani 1 1 d D . .
H9A H -0.0485(11) 1.0624(12) 0.5784(11) 0.029 Uiso 1 1 d D . .
H9B H 0.0407(12) 1.1146(13) 0.6028(12) 0.029 Uiso 1 1 d D . .
O10 O 0.34839(14) 0.71198(14) 0.20947(13) 0.0693(5) Uani 1 1 d U . .
N1 N 0.00631(12) 0.66868(12) 0.64747(11) 0.0260(4) Uani 1 1 d . . .
N2 N -0.13490(12) 0.55128(12) 0.49242(11) 0.0267(4) Uani 1 1 d . . .
N3 N 0.18224(11) 1.01963(11) 0.74011(9) 0.0197(3) Uani 1 1 d . . .
N4 N -0.00121(11) 0.93984(11) 0.70657(9) 0.0230(3) Uani 1 1 d . . .
C1 C 0.39074(14) 0.76729(14) 0.45430(13) 0.0283(4) Uani 1 1 d . . .
H1A H 0.3721 0.6936 0.4176 0.042 Uiso 1 1 calc R . .
H1B H 0.4566 0.7891 0.4534 0.042 Uiso 1 1 calc R . .
H1C H 0.3403 0.7995 0.4278 0.042 Uiso 1 1 calc R . .
C2 C 0.39578(13) 0.79731(14) 0.55209(13) 0.0260(4) Uani 1 1 d . . .
H2A H 0.4468 0.7654 0.5796 0.031 Uiso 1 1 calc R . .
H2B H 0.4149 0.8716 0.5899 0.031 Uiso 1 1 calc R . .
C3 C 0.28906(13) 0.78241(13) 0.63518(11) 0.0209(4) Uani 1 1 d . . .
C4 C 0.36489(15) 0.83501(14) 0.71914(12) 0.0287(4) Uani 1 1 d . . .
H4 H 0.4277 0.8625 0.7212 0.034 Uiso 1 1 calc R . .
C5 C 0.34949(17) 0.84799(15) 0.80125(13) 0.0355(5) Uani 1 1 d . . .
H5 H 0.4020 0.8838 0.8588 0.043 Uiso 1 1 calc R . .
C6 C 0.25942(17) 0.80940(15) 0.79878(12) 0.0335(5) Uani 1 1 d . . .
H6 H 0.2500 0.8181 0.8549 0.040 Uiso 1 1 calc R . .
C7 C 0.17944(15) 0.75642(13) 0.71412(12) 0.0247(4) Uani 1 1 d . . .
C8 C 0.19318(13) 0.74225(13) 0.62997(11) 0.0193(4) Uani 1 1 d . . .
C9 C 0.08659(16) 0.71844(14) 0.71741(13) 0.0282(5) Uani 1 1 d . . .
H9 H 0.0839 0.7311 0.7767 0.034 Uiso 1 1 calc R . .
C10 C -0.08562(15) 0.63958(16) 0.66232(14) 0.0347(5) Uani 1 1 d . . .
H10A H -0.1215 0.6977 0.6807 0.042 Uiso 1 1 calc R . .
H10B H -0.0674 0.6202 0.7130 0.042 Uiso 1 1 calc R . .
C11 C -0.15384(16) 0.55093(16) 0.57352(15) 0.0354(5) Uani 1 1 d . . .
H11A H -0.1410 0.4866 0.5751 0.043 Uiso 1 1 calc R . .
H11B H -0.2251 0.5560 0.5687 0.043 Uiso 1 1 calc R . .
C12 C -0.20235(14) 0.50313(14) 0.41207(15) 0.0317(5) Uani 1 1 d . . .
H12 H -0.2651 0.4751 0.4098 0.038 Uiso 1 1 calc R . .
C13 C -0.19152(13) 0.48788(14) 0.32570(14) 0.0266(4) Uani 1 1 d . . .
C14 C -0.27300(15) 0.42831(15) 0.24314(16) 0.0374(5) Uani 1 1 d . . .
H14 H -0.3347 0.4066 0.2473 0.045 Uiso 1 1 calc R . .
C15 C -0.26394(16) 0.40197(16) 0.15845(16) 0.0422(6) Uani 1 1 d . . .
H15 H -0.3187 0.3615 0.1039 0.051 Uiso 1 1 calc R . .
C16 C -0.17386(15) 0.43455(15) 0.15195(14) 0.0349(5) Uani 1 1 d . . .
H16 H -0.1671 0.4145 0.0927 0.042 Uiso 1 1 calc R . .
C17 C -0.09444(14) 0.49568(13) 0.23072(12) 0.0255(4) Uani 1 1 d . . .
C18 C -0.10070(13) 0.52441(13) 0.32055(12) 0.0218(4) Uani 1 1 d . . .
C19 C 0.01159(17) 0.49767(16) 0.14244(13) 0.0369(5) Uani 1 1 d . . .
H19A H -0.0406 0.5142 0.1001 0.044 Uiso 1 1 calc R . .
H19B H 0.0072 0.4233 0.1141 0.044 Uiso 1 1 calc R . .
C20 C 0.11359(17) 0.54687(17) 0.15760(14) 0.0420(6) Uani 1 1 d . . .
H20A H 0.1171 0.6204 0.1853 0.063 Uiso 1 1 calc R . .
H20B H 0.1257 0.5226 0.0981 0.063 Uiso 1 1 calc R . .
H20C H 0.1648 0.5299 0.1993 0.063 Uiso 1 1 calc R . .
C21 C 0.16734(15) 0.86403(15) 0.25939(12) 0.0306(5) Uani 1 1 d . . .
H21A H 0.1728 0.7936 0.2450 0.046 Uiso 1 1 calc R . .
H21B H 0.1738 0.8761 0.2086 0.046 Uiso 1 1 calc R . .
H21C H 0.1018 0.8772 0.2671 0.046 Uiso 1 1 calc R . .
C22 C 0.24961(13) 0.93326(14) 0.34753(11) 0.0213(4) Uani 1 1 d . . .
H22A H 0.3148 0.9099 0.3469 0.026 Uiso 1 1 calc R . .
H22B H 0.2559 1.0030 0.3549 0.026 Uiso 1 1 calc R . .
C23 C 0.28474(12) 0.98996(12) 0.51113(11) 0.0167(4) Uani 1 1 d . . .
C24 C 0.37942(13) 1.04085(13) 0.53464(12) 0.0209(4) Uani 1 1 d . . .
H24 H 0.4048 1.0386 0.4876 0.025 Uiso 1 1 calc R . .
C25 C 0.43834(13) 1.09608(13) 0.62836(12) 0.0240(4) Uani 1 1 d . . .
H25 H 0.5037 1.1315 0.6450 0.029 Uiso 1 1 calc R . .
C26 C 0.40128(13) 1.09859(13) 0.69543(12) 0.0222(4) Uani 1 1 d . A .
H26 H 0.4422 1.1347 0.7586 0.027 Uiso 1 1 calc R . .
C27 C 0.30345(13) 1.04867(13) 0.67304(11) 0.0176(4) Uani 1 1 d . . .
C28 C 0.24243(12) 0.99273(12) 0.57927(11) 0.0153(3) Uani 1 1 d . A .
C29 C 0.26990(13) 1.05722(13) 0.74875(11) 0.0206(4) Uani 1 1 d . A .
H29 H 0.3164 1.0935 0.8097 0.025 Uiso 1 1 calc R . .
C30A C 0.1631(2) 1.0237(2) 0.82285(19) 0.0208(6) Uani 0.71 1 d P A 1
H30A H 0.2005 1.0870 0.8787 0.025 Uiso 0.71 1 calc PR A 1
H30B H 0.1844 0.9655 0.8327 0.025 Uiso 0.71 1 calc PR A 1
C31A C 0.0501(2) 1.0198(2) 0.8040(2) 0.0238(7) Uani 0.71 1 d P A 1
H31A H 0.0293 1.0030 0.8479 0.029 Uiso 0.71 1 calc PR A 1
H31B H 0.0319 1.0861 0.8117 0.029 Uiso 0.71 1 calc PR A 1
C32 C -0.08948(14) 0.89095(14) 0.68192(12) 0.0233(4) Uani 1 1 d . A .
H32 H -0.1156 0.8975 0.7297 0.028 Uiso 1 1 calc R . .
C33 C -0.15253(13) 0.82669(13) 0.58743(12) 0.0197(4) Uani 1 1 d . . .
C34 C -0.24881(14) 0.77923(14) 0.57319(13) 0.0253(4) Uani 1 1 d . A .
H34 H -0.2680 0.7886 0.6253 0.030 Uiso 1 1 calc R . .
C35 C -0.31425(14) 0.72059(14) 0.48635(14) 0.0285(4) Uani 1 1 d . . .
H35 H -0.3781 0.6885 0.4781 0.034 Uiso 1 1 calc R A .
C36 C -0.28684(13) 0.70777(14) 0.40904(13) 0.0248(4) Uani 1 1 d . A .
H36 H -0.3328 0.6676 0.3484 0.030 Uiso 1 1 calc R . .
C37 C -0.19448(12) 0.75263(13) 0.42034(11) 0.0186(4) Uani 1 1 d . . .
C38 C -0.12264(12) 0.81277(12) 0.51002(11) 0.0170(4) Uani 1 1 d . A .
C39 C -0.23243(14) 0.69586(14) 0.25694(11) 0.0250(4) Uani 1 1 d . . .
H39A H -0.2920 0.7297 0.2537 0.030 Uiso 1 1 calc R A .
H39B H -0.2549 0.6242 0.2393 0.030 Uiso 1 1 calc R . .
C40 C -0.18074(15) 0.70234(15) 0.19274(12) 0.0307(5) Uani 1 1 d . A .
H40A H -0.1556 0.7734 0.2129 0.046 Uiso 1 1 calc R . .
H40B H -0.2286 0.6726 0.1296 0.046 Uiso 1 1 calc R . .
H40C H -0.1243 0.6652 0.1938 0.046 Uiso 1 1 calc R . .
C41 C 0.34497(13) 0.31350(13) 0.21498(11) 0.0199(4) Uani 1 1 d . . .
C42 C 0.44783(13) 0.33697(14) 0.26876(12) 0.0246(4) Uani 1 1 d . . .
H42 H 0.4913 0.2915 0.2468 0.030 Uiso 1 1 calc R . .
C43 C 0.48765(14) 0.42440(15) 0.35268(12) 0.0282(4) Uani 1 1 d . . .
H43 H 0.5567 0.4362 0.3878 0.034 Uiso 1 1 calc R . .
C44 C 0.42794(15) 0.49409(15) 0.38534(12) 0.0285(4) Uani 1 1 d . . .
H44 H 0.4552 0.5538 0.4426 0.034 Uiso 1 1 calc R . .
C45 C 0.32729(14) 0.47550(14) 0.33316(12) 0.0250(4) Uani 1 1 d . . .
H45 H 0.2855 0.5237 0.3537 0.030 Uiso 1 1 calc R . .
C46 C 0.28721(14) 0.38603(13) 0.25051(12) 0.0219(4) Uani 1 1 d . . .
H46 H 0.2176 0.3740 0.2170 0.026 Uiso 1 1 calc R . .
C47 C 0.31054(12) 0.10866(13) 0.13593(11) 0.0192(4) Uani 1 1 d . . .
C48 C 0.35778(13) 0.11229(15) 0.22225(12) 0.0234(4) Uani 1 1 d . . .
H48 H 0.3841 0.1766 0.2748 0.028 Uiso 1 1 calc R . .
C49 C 0.36786(14) 0.02622(15) 0.23450(13) 0.0279(4) Uani 1 1 d . . .
H49 H 0.4008 0.0328 0.2945 0.033 Uiso 1 1 calc R . .
C50 C 0.33019(13) -0.06890(15) 0.15996(13) 0.0270(4) Uani 1 1 d . . .
H50 H 0.3378 -0.1280 0.1677 0.032 Uiso 1 1 calc R . .
C51 C 0.28098(14) -0.07589(14) 0.07353(13) 0.0261(4) Uani 1 1 d . . .
H51 H 0.2537 -0.1404 0.0215 0.031 Uiso 1 1 calc R . .
C52 C 0.27137(13) 0.01083(14) 0.06275(12) 0.0234(4) Uani 1 1 d . . .
H52 H 0.2366 0.0037 0.0029 0.028 Uiso 1 1 calc R . .
C53 C 0.18189(13) 0.20651(13) 0.06669(11) 0.0199(4) Uani 1 1 d . . .
C54 C 0.10404(13) 0.16017(15) 0.08038(12) 0.0262(4) Uani 1 1 d . . .
H54 H 0.1212 0.1255 0.1167 0.031 Uiso 1 1 calc R . .
C55 C 0.00299(14) 0.16262(16) 0.04328(13) 0.0313(5) Uani 1 1 d . . .
H55 H -0.0469 0.1299 0.0544 0.038 Uiso 1 1 calc R . .
C56 C -0.02503(14) 0.21256(14) -0.00980(12) 0.0280(4) Uani 1 1 d . . .
H56 H -0.0939 0.2146 -0.0353 0.034 Uiso 1 1 calc R . .
C57 C 0.04882(14) 0.25917(14) -0.02485(12) 0.0256(4) Uani 1 1 d . . .
H57 H 0.0309 0.2938 -0.0611 0.031 Uiso 1 1 calc R . .
C58 C 0.14970(13) 0.25598(13) 0.01268(11) 0.0221(4) Uani 1 1 d . . .
H58 H 0.1989 0.2889 0.0011 0.027 Uiso 1 1 calc R . .
C59 C 0.37262(12) 0.20942(13) 0.05478(11) 0.0199(4) Uani 1 1 d . . .
C60 C 0.41838(13) 0.12939(14) 0.00913(11) 0.0200(4) Uani 1 1 d . . .
H60 H 0.4047 0.0671 0.0099 0.024 Uiso 1 1 calc R . .
C61 C 0.48298(13) 0.13666(14) -0.03731(11) 0.0240(4) Uani 1 1 d . . .
H61 H 0.5131 0.0803 -0.0664 0.029 Uiso 1 1 calc R . .
C62 C 0.50363(13) 0.22494(15) -0.04147(12) 0.0261(4) Uani 1 1 d . . .
H62 H 0.5476 0.2301 -0.0734 0.031 Uiso 1 1 calc R . .
C63 C 0.45930(14) 0.30604(15) 0.00161(12) 0.0284(4) Uani 1 1 d . . .
H63 H 0.4720 0.3673 -0.0012 0.034 Uiso 1 1 calc R . .
C64 C 0.39627(14) 0.29796(14) 0.04893(12) 0.0253(4) Uani 1 1 d . . .
H64 H 0.3677 0.3552 0.0789 0.030 Uiso 1 1 calc R . .
C65 C 0.3321(2) 0.5667(2) 0.07016(16) 0.0656(8) Uani 1 1 d . . .
H65A H 0.2824 0.5986 0.0426 0.098 Uiso 1 1 calc R . .
H65B H 0.2992 0.5015 0.0591 0.098 Uiso 1 1 calc R . .
H65C H 0.3854 0.5558 0.0419 0.098 Uiso 1 1 calc R . .
C66 C 0.37612(16) 0.63319(17) 0.17120(15) 0.0372(5) Uani 1 1 d . . .
C67 C 0.45563(17) 0.59751(19) 0.22415(15) 0.0495(6) Uani 1 1 d . . .
H67A H 0.4875 0.6522 0.2872 0.074 Uiso 1 1 calc R . .
H67B H 0.5064 0.5774 0.1932 0.074 Uiso 1 1 calc R . .
H67C H 0.4254 0.5394 0.2269 0.074 Uiso 1 1 calc R . .
B1 B 0.30152(15) 0.20793(15) 0.11753(13) 0.0192(4) Uani 1 1 d . . .
C30B C 0.1418(7) 1.0599(6) 0.8215(6) 0.0208(6) Uani 0.29 1 d P A 2
H30C H 0.1967 1.0776 0.8801 0.025 Uiso 0.29 1 calc PR A 2
H30D H 0.1130 1.1214 0.8267 0.025 Uiso 0.29 1 calc PR A 2
C31B C 0.0618(7) 0.9781(6) 0.8038(6) 0.0238(7) Uani 0.29 1 d P A 2
H31C H 0.0925 0.9234 0.8141 0.029 Uiso 0.29 1 calc PR A 2
H31D H 0.0214 1.0058 0.8456 0.029 Uiso 0.29 1 calc PR A 2
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'
B B 0.0013 0.0007 '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
O2 Rb1 O3 55.93(3) . .
O2 Rb1 O6 81.64(3) . .
O3 Rb1 O6 124.64(3) . .
O2 Rb1 O9 125.91(3) . 2_576
O3 Rb1 O9 117.44(3) . 2_576
O6 Rb1 O9 58.77(3) . 2_576
O2 Rb1 O7 70.71(3) . .
O3 Rb1 O7 77.67(3) . .
O6 Rb1 O7 53.86(3) . .
O9 Rb1 O7 56.65(3) 2_576 .
O2 Rb1 O4 102.20(3) . .
O3 Rb1 O4 52.30(3) . .
O6 Rb1 O4 167.69(3) . .
O9 Rb1 O4 110.65(3) 2_576 .
O7 Rb1 O4 116.01(3) . .
O2 Rb1 O1 52.26(3) . .
O3 Rb1 O1 101.81(3) . .
O6 Rb1 O1 69.75(3) . .
O9 Rb1 O1 126.73(3) 2_576 .
O7 Rb1 O1 103.29(3) . .
O4 Rb1 O1 121.89(3) . .
O2 Rb1 O5 122.22(3) . .
O3 Rb1 O5 174.94(3) . .
O6 Rb1 O5 50.73(3) . .
O9 Rb1 O5 59.14(3) 2_576 .
O7 Rb1 O5 97.28(3) . .
O4 Rb1 O5 131.63(3) . .
O1 Rb1 O5 78.80(3) . .
O2 Rb1 O8 97.73(3) . .
O3 Rb1 O8 63.39(3) . .
O6 Rb1 O8 93.14(3) . .
O9 Rb1 O8 54.25(3) 2_576 .
O7 Rb1 O8 45.77(3) . .
O4 Rb1 O8 74.81(3) . .
O1 Rb1 O8 146.22(3) . .
O5 Rb1 O8 113.38(3) . .
O2 Rb1 C18 73.21(4) . .
O3 Rb1 C18 17.33(3) . .
O6 Rb1 C18 133.92(4) . .
O9 Rb1 C18 107.59(4) 2_576 .
O7 Rb1 C18 81.26(4) . .
O4 Rb1 C18 39.50(4) . .
O1 Rb1 C18 117.82(3) . .
O5 Rb1 C18 163.28(3) . .
O8 Rb1 C18 54.21(3) . .
O2 Rb1 Cu1 30.16(2) . .
O3 Rb1 Cu1 30.29(2) . .
O6 Rb1 Cu1 96.22(2) . .
O9 Rb1 Cu1 114.56(2) 2_576 .
O7 Rb1 Cu1 60.21(2) . .
O4 Rb1 Cu1 82.36(2) . .
O1 Rb1 Cu1 82.14(2) . .
O5 Rb1 Cu1 146.01(2) . .
O8 Rb1 Cu1 70.665(19) . .
C18 Rb1 Cu1 46.13(3) . .
O2 Rb1 C28 85.66(3) . .
O3 Rb1 C28 137.30(3) . .
O6 Rb1 C28 18.11(3) . .
O9 Rb1 C28 68.09(3) 2_576 .
O7 Rb1 C28 71.89(3) . .
O4 Rb1 C28 170.23(3) . .
O1 Rb1 C28 58.65(3) . .
O5 Rb1 C28 38.96(3) . .
O8 Rb1 C28 110.20(3) . .
C18 Rb1 C28 150.19(4) . .
Cu1 Rb1 C28 107.10(3) . .
O2 Cu1 O3 87.63(5) . .
O2 Cu1 N1 94.08(6) . .
O3 Cu1 N1 178.27(6) . .
O2 Cu1 N2 176.92(6) . .
O3 Cu1 N2 93.15(6) . .
N1 Cu1 N2 85.13(7) . .
O2 Cu1 Rb1 47.90(3) . .
O3 Cu1 Rb1 48.11(3) . .
N1 Cu1 Rb1 133.49(5) . .
N2 Cu1 Rb1 134.24(5) . .
O6 Cu2 O7 88.98(5) . .
O6 Cu2 N3 93.07(5) . .
O7 Cu2 N3 171.83(6) . .
O6 Cu2 N4 175.71(6) . .
O7 Cu2 N4 93.03(5) . .
N3 Cu2 N4 84.42(6) . .
O6 Cu2 O9 91.12(4) . .
O7 Cu2 O9 92.09(5) . .
N3 Cu2 O9 95.78(5) . .
N4 Cu2 O9 92.59(5) . .
O6 Cu2 Rb1 46.64(3) . .
O7 Cu2 Rb1 52.58(3) . .
N3 Cu2 Rb1 124.63(4) . .
N4 Cu2 Rb1 132.70(5) . .
O9 Cu2 Rb1 116.84(3) . .
C3 O1 C2 116.34(13) . .
C3 O1 Rb1 114.71(10) . .
C2 O1 Rb1 124.01(10) . .
C8 O2 Cu1 127.17(10) . .
C8 O2 Rb1 125.65(10) . .
Cu1 O2 Rb1 101.94(4) . .
C18 O3 Cu1 127.48(11) . .
C18 O3 Rb1 123.00(10) . .
Cu1 O3 Rb1 101.60(4) . .
C17 O4 C19 116.95(14) . .
C17 O4 Rb1 113.46(10) . .
C19 O4 Rb1 125.36(11) . .
C23 O5 C22 117.63(12) . .
C23 O5 Rb1 112.91(9) . .
C22 O5 Rb1 123.21(9) . .
C28 O6 Cu2 126.38(10) . .
C28 O6 Rb1 119.17(9) . .
Cu2 O6 Rb1 104.27(4) . .
C38 O7 Cu2 126.85(10) . .
C38 O7 Rb1 126.26(10) . .
Cu2 O7 Rb1 97.51(4) . .
C37 O8 C39 117.16(13) . .
C37 O8 Rb1 112.06(9) . .
C39 O8 Rb1 123.86(9) . .
Cu2 O9 Rb1 174.37(5) . 2_576
Cu2 O9 H9A 101.6(11) . .
Rb1 O9 H9A 72.9(11) 2_576 .
Cu2 O9 H9B 108.3(12) . .
Rb1 O9 H9B 74.7(11) 2_576 .
H9A O9 H9B 108.2(18) . .
C9 N1 C10 120.00(15) . .
C9 N1 Cu1 125.36(13) . .
C10 N1 Cu1 114.64(13) . .
C12 N2 C11 119.32(17) . .
C12 N2 Cu1 126.19(13) . .
C11 N2 Cu1 114.49(13) . .
C29 N3 C30A 118.80(18) . .
C29 N3 C30B 120.9(4) . .
C29 N3 Cu2 126.98(12) . .
C30A N3 Cu2 113.92(15) . .
C30B N3 Cu2 109.3(4) . .
C32 N4 C31B 117.2(4) . .
C32 N4 C31A 121.35(18) . .
C32 N4 Cu2 126.95(12) . .
C31B N4 Cu2 114.2(4) . .
C31A N4 Cu2 110.57(15) . .
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
O1 C2 C1 107.98(14) . .
O1 C2 H2A 110.1 . .
C1 C2 H2A 110.1 . .
O1 C2 H2B 110.1 . .
C1 C2 H2B 110.1 . .
H2A C2 H2B 108.4 . .
C4 C3 O1 124.25(17) . .
C4 C3 C8 121.26(16) . .
O1 C3 C8 114.49(14) . .
C3 C4 C5 120.24(19) . .
C3 C4 H4 119.9 . .
C5 C4 H4 119.9 . .
C6 C5 C4 120.11(18) . .
C6 C5 H5 119.9 . .
C4 C5 H5 119.9 . .
C5 C6 C7 121.20(18) . .
C5 C6 H6 119.4 . .
C7 C6 H6 119.4 . .
C6 C7 C8 119.76(18) . .
C6 C7 C9 117.81(16) . .
C8 C7 C9 122.42(17) . .
O2 C8 C7 124.49(16) . .
O2 C8 C3 118.10(14) . .
C7 C8 C3 117.41(16) . .
C7 C8 Rb1 150.15(12) . .
C3 C8 Rb1 85.89(10) . .
N1 C9 C7 126.20(16) . .
N1 C9 H9 116.9 . .
C7 C9 H9 116.9 . .
N1 C10 C11 109.78(15) . .
N1 C10 H10A 109.7 . .
C11 C10 H10A 109.7 . .
N1 C10 H10B 109.7 . .
C11 C10 H10B 109.7 . .
H10A C10 H10B 108.2 . .
N2 C11 C10 110.04(16) . .
N2 C11 H11A 109.7 . .
C10 C11 H11A 109.7 . .
N2 C11 H11B 109.7 . .
C10 C11 H11B 109.7 . .
H11A C11 H11B 108.2 . .
N2 C12 C13 126.01(17) . .
N2 C12 H12 117.0 . .
C13 C12 H12 117.0 . .
C18 C13 C14 120.00(18) . .
C18 C13 C12 121.92(17) . .
C14 C13 C12 117.94(18) . .
C15 C14 C13 121.00(19) . .
C15 C14 H14 119.5 . .
C13 C14 H14 119.5 . .
C14 C15 C16 119.79(19) . .
C14 C15 H15 120.1 . .
C16 C15 H15 120.1 . .
C17 C16 C15 120.8(2) . .
C17 C16 H16 119.6 . .
C15 C16 H16 119.6 . .
C16 C17 O4 124.36(17) . .
C16 C17 C18 121.14(18) . .
O4 C17 C18 114.50(15) . .
O3 C18 C13 124.75(16) . .
O3 C18 C17 118.01(16) . .
C13 C18 C17 117.23(16) . .
C13 C18 Rb1 148.19(12) . .
C17 C18 Rb1 85.91(10) . .
O4 C19 C20 108.33(16) . .
O4 C19 H19A 110.0 . .
C20 C19 H19A 110.0 . .
O4 C19 H19B 110.0 . .
C20 C19 H19B 110.0 . .
H19A C19 H19B 108.4 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C22 C21 H21A 109.5 . .
C22 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C22 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
O5 C22 C21 106.36(13) . .
O5 C22 H22A 110.5 . .
C21 C22 H22A 110.5 . .
O5 C22 H22B 110.5 . .
C21 C22 H22B 110.5 . .
H22A C22 H22B 108.6 . .
C24 C23 O5 125.11(15) . .
C24 C23 C28 122.19(15) . .
O5 C23 C28 112.69(14) . .
C23 C24 C25 119.78(16) . .
C23 C24 H24 120.1 . .
C25 C24 H24 120.1 . .
C26 C25 C24 119.69(16) . .
C26 C25 H25 120.2 . .
C24 C25 H25 120.2 . .
C25 C26 C27 121.54(16) . .
C25 C26 H26 119.2 . .
C27 C26 H26 119.2 . .
C26 C27 C28 119.95(15) . .
C26 C27 C29 117.63(15) . .
C28 C27 C29 122.42(15) . .
O6 C28 C27 125.58(15) . .
O6 C28 C23 117.59(14) . .
C27 C28 C23 116.83(15) . .
C27 C28 Rb1 143.91(11) . .
C23 C28 Rb1 85.66(9) . .
N3 C29 C27 125.15(15) . .
N3 C29 H29 117.4 . .
C27 C29 H29 117.4 . .
N3 C30A C31A 106.2(2) . .
N3 C30A H30A 110.5 . .
C31A C30A H30A 110.5 . .
N3 C30A H30B 110.5 . .
C31A C30A H30B 110.5 . .
H30A C30A H30B 108.7 . .
N4 C31A C30A 107.3(2) . .
N4 C31A H31A 110.3 . .
C30A C31A H31A 110.3 . .
N4 C31A H31B 110.3 . .
C30A C31A H31B 110.3 . .
H31A C31A H31B 108.5 . .
N4 C32 C33 125.42(16) . .
N4 C32 H32 117.3 . .
C33 C32 H32 117.3 . .
C34 C33 C38 119.88(16) . .
C34 C33 C32 117.61(15) . .
C38 C33 C32 122.48(15) . .
C35 C34 C33 121.31(17) . .
C35 C34 H34 119.3 . .
C33 C34 H34 119.3 . .
C34 C35 C36 119.60(17) . .
C34 C35 H35 120.2 . .
C36 C35 H35 120.2 . .
C37 C36 C35 120.58(17) . .
C37 C36 H36 119.7 . .
C35 C36 H36 119.7 . .
C36 C37 O8 124.97(16) . .
C36 C37 C38 121.71(16) . .
O8 C37 C38 113.31(14) . .
O7 C38 C33 125.15(15) . .
O7 C38 C37 117.96(14) . .
C33 C38 C37 116.89(15) . .
O8 C39 C40 107.41(14) . .
O8 C39 H39A 110.2 . .
C40 C39 H39A 110.2 . .
O8 C39 H39B 110.2 . .
C40 C39 H39B 110.2 . .
H39A C39 H39B 108.5 . .
C39 C40 H40A 109.5 . .
C39 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C39 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C46 C41 C42 115.15(16) . .
C46 C41 B1 124.61(15) . .
C42 C41 B1 120.24(16) . .
C43 C42 C41 122.31(17) . .
C43 C42 H42 118.8 . .
C41 C42 H42 118.8 . .
C44 C43 C42 120.65(17) . .
C44 C43 H43 119.7 . .
C42 C43 H43 119.7 . .
C43 C44 C45 118.83(17) . .
C43 C44 H44 120.6 . .
C45 C44 H44 120.6 . .
C44 C45 C46 120.12(18) . .
C44 C45 H45 119.9 . .
C46 C45 H45 119.9 . .
C41 C46 C45 122.87(17) . .
C41 C46 H46 118.6 . .
C45 C46 H46 118.6 . .
C48 C47 C52 114.55(17) . .
C48 C47 B1 124.67(16) . .
C52 C47 B1 120.77(15) . .
C49 C48 C47 123.07(17) . .
C49 C48 H48 118.5 . .
C47 C48 H48 118.5 . .
C50 C49 C48 120.43(17) . .
C50 C49 H49 119.8 . .
C48 C49 H49 119.8 . .
C49 C50 C51 118.38(18) . .
C49 C50 H50 120.8 . .
C51 C50 H50 120.8 . .
C52 C51 C50 120.34(18) . .
C52 C51 H51 119.8 . .
C50 C51 H51 119.8 . .
C51 C52 C47 123.19(17) . .
C51 C52 H52 118.4 . .
C47 C52 H52 118.4 . .
C58 C53 C54 114.50(16) . .
C58 C53 B1 123.86(15) . .
C54 C53 B1 121.50(15) . .
C55 C54 C53 123.13(18) . .
C55 C54 H54 118.4 . .
C53 C54 H54 118.4 . .
C56 C55 C54 120.15(18) . .
C56 C55 H55 119.9 . .
C54 C55 H55 119.9 . .
C57 C56 C55 118.68(17) . .
C57 C56 H56 120.7 . .
C55 C56 H56 120.7 . .
C56 C57 C58 120.51(18) . .
C56 C57 H57 119.7 . .
C58 C57 H57 119.7 . .
C57 C58 C53 123.03(17) . .
C57 C58 H58 118.5 . .
C53 C58 H58 118.5 . .
C60 C59 C64 114.41(16) . .
C60 C59 B1 125.25(16) . .
C64 C59 B1 120.22(15) . .
C61 C60 C59 123.12(17) . .
C61 C60 H60 118.4 . .
C59 C60 H60 118.4 . .
C62 C61 C60 120.37(17) . .
C62 C61 H61 119.8 . .
C60 C61 H61 119.8 . .
C61 C62 C63 118.82(17) . .
C61 C62 H62 120.6 . .
C63 C62 H62 120.6 . .
C62 C63 C64 120.02(19) . .
C62 C63 H63 120.0 . .
C64 C63 H63 120.0 . .
C63 C64 C59 123.25(18) . .
C63 C64 H64 118.4 . .
C59 C64 H64 118.4 . .
C66 C65 H65A 109.5 . .
C66 C65 H65B 109.5 . .
H65A C65 H65B 109.5 . .
C66 C65 H65C 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
O10 C66 C65 122.0(2) . .
O10 C66 C67 121.2(2) . .
C65 C66 C67 116.8(2) . .
C66 C67 H67A 109.5 . .
C66 C67 H67B 109.5 . .
H67A C67 H67B 109.5 . .
C66 C67 H67C 109.5 . .
H67A C67 H67C 109.5 . .
H67B C67 H67C 109.5 . .
C47 B1 C41 111.36(14) . .
C47 B1 C53 109.07(14) . .
C41 B1 C53 108.86(14) . .
C47 B1 C59 110.13(14) . .
C41 B1 C59 105.38(14) . .
C53 B1 C59 112.02(14) . .
C31B C30B N3 107.6(6) . .
C31B C30B H30C 110.2 . .
N3 C30B H30C 110.2 . .
C31B C30B H30D 110.2 . .
N3 C30B H30D 110.2 . .
H30C C30B H30D 108.5 . .
N4 C31B C30B 105.6(6) . .
N4 C31B H31C 110.6 . .
C30B C31B H31C 110.6 . .
N4 C31B H31D 110.6 . .
C30B C31B H31D 110.6 . .
H31C C31B H31D 108.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Rb1 O2 2.8034(11) .
Rb1 O3 2.8090(11) .
Rb1 O6 2.8727(11) .
Rb1 O9 3.0637(12) 2_576
Rb1 O7 3.0678(11) .
Rb1 O4 3.0920(12) .
Rb1 O1 3.1063(11) .
Rb1 O5 3.1094(11) .
Rb1 O8 3.5086(12) .
Cu1 O2 1.8981(11) .
Cu1 O3 1.9033(11) .
Cu1 N1 1.9255(14) .
Cu1 N2 1.9267(15) .
Cu2 O6 1.9214(11) .
Cu2 O7 1.9262(11) .
Cu2 N3 1.9427(14) .
Cu2 N4 1.9456(14) .
Cu2 O9 2.4044(12) .
O1 C3 1.3800(19) .
O1 C2 1.439(2) .
O2 C8 1.3118(19) .
O3 C18 1.310(2) .
O4 C17 1.385(2) .
O4 C19 1.431(2) .
O5 C23 1.3788(19) .
O5 C22 1.4395(18) .
O6 C28 1.3158(19) .
O7 C38 1.314(2) .
O8 C37 1.3754(19) .
O8 C39 1.440(2) .
O9 Rb1 3.0637(12) 2_576
O9 H9A 0.817(14) .
O9 H9B 0.807(14) .
O10 C66 1.207(3) .
N1 C9 1.291(2) .
N1 C10 1.474(2) .
N2 C12 1.287(2) .
N2 C11 1.474(2) .
N3 C29 1.284(2) .
N3 C30A 1.478(3) .
N3 C30B 1.526(8) .
N4 C32 1.282(2) .
N4 C31B 1.470(9) .
N4 C31A 1.497(3) .
C1 C2 1.497(2) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.381(2) .
C3 C8 1.425(3) .
C4 C5 1.400(3) .
C4 H4 0.9500 .
C5 C6 1.360(3) .
C5 H5 0.9500 .
C6 C7 1.416(3) .
C6 H6 0.9500 .
C7 C8 1.419(2) .
C7 C9 1.435(3) .
C9 H9 0.9500 .
C10 C11 1.524(3) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C13 1.434(3) .
C12 H12 0.9500 .
C13 C18 1.416(3) .
C13 C14 1.422(3) .
C14 C15 1.359(3) .
C14 H14 0.9500 .
C15 C16 1.396(3) .
C15 H15 0.9500 .
C16 C17 1.382(2) .
C16 H16 0.9500 .
C17 C18 1.421(3) .
C19 C20 1.496(3) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 C22 1.503(2) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.376(2) .
C23 C28 1.428(2) .
C24 C25 1.404(2) .
C24 H24 0.9500 .
C25 C26 1.365(2) .
C25 H25 0.9500 .
C26 C27 1.414(2) .
C26 H26 0.9500 .
C27 C28 1.414(2) .
C27 C29 1.445(2) .
C29 H29 0.9500 .
C30A C31A 1.525(4) .
C30A H30A 0.9900 .
C30A H30B 0.9900 .
C31A H31A 0.9900 .
C31A H31B 0.9900 .
C32 C33 1.446(2) .
C32 H32 0.9500 .
C33 C34 1.418(2) .
C33 C38 1.421(2) .
C34 C35 1.361(3) .
C34 H34 0.9500 .
C35 C36 1.405(3) .
C35 H35 0.9500 .
C36 C37 1.370(2) .
C36 H36 0.9500 .
C37 C38 1.427(2) .
C39 C40 1.502(3) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 C46 1.395(2) .
C41 C42 1.414(2) .
C41 B1 1.643(3) .
C42 C43 1.391(2) .
C42 H42 0.9500 .
C43 C44 1.378(3) .
C43 H43 0.9500 .
C44 C45 1.387(3) .
C44 H44 0.9500 .
C45 C46 1.396(2) .
C45 H45 0.9500 .
C46 H46 0.9500 .
C47 C48 1.402(2) .
C47 C52 1.403(2) .
C47 B1 1.640(3) .
C48 C49 1.390(3) .
C48 H48 0.9500 .
C49 C50 1.383(3) .
C49 H49 0.9500 .
C50 C51 1.388(3) .
C50 H50 0.9500 .
C51 C52 1.386(3) .
C51 H51 0.9500 .
C52 H52 0.9500 .
C53 C58 1.399(2) .
C53 C54 1.405(2) .
C53 B1 1.655(3) .
C54 C55 1.391(3) .
C54 H54 0.9500 .
C55 C56 1.384(3) .
C55 H55 0.9500 .
C56 C57 1.376(3) .
C56 H56 0.9500 .
C57 C58 1.393(2) .
C57 H57 0.9500 .
C58 H58 0.9500 .
C59 C60 1.398(2) .
C59 C64 1.404(2) .
C59 B1 1.659(2) .
C60 C61 1.389(2) .
C60 H60 0.9500 .
C61 C62 1.376(3) .
C61 H61 0.9500 .
C62 C63 1.383(3) .
C62 H62 0.9500 .
C63 C64 1.387(2) .
C63 H63 0.9500 .
C64 H64 0.9500 .
C65 C66 1.481(3) .
C65 H65A 0.9800 .
C65 H65B 0.9800 .
C65 H65C 0.9800 .
C66 C67 1.489(3) .
C67 H67A 0.9800 .
C67 H67B 0.9800 .
C67 H67C 0.9800 .
C30B C31B 1.505(13) .
C30B H30C 0.9900 .
C30B H30D 0.9900 .
C31B H31C 0.9900 .
C31B H31D 0.9900 .
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
O9 H9A O5 0.817(14) 2.439(16) 3.0464(17) 131.9(16) 2_576
O9 H9A O6 0.817(14) 2.206(15) 2.9175(16) 145.6(16) 2_576
O9 H9B O7 0.807(14) 2.239(16) 2.9093(16) 140.8(16) 2_576
O9 H9B O8 0.807(14) 2.334(16) 3.0224(17) 143.8(17) 2_576
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139197722
