#------------------------------------------------------------------------------
#$Date: 2025-08-22 10:56:18 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301860 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/02/7120279.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_7120279
loop_
_publ_author_name
'Wombacher, T.'
'Goddard, R.'
'Lehmann, C. W.'
'Schneider, J. J.'
_publ_section_title
;
 Organometallic rubidium and cesium compounds of the
 5,6;11,12-di-o-phenylene-tetracene dianion
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC02320K
_journal_year                    2017
_chemical_formula_moiety         'C54 H64 O12 Rb2, 2(C4 H8 O)'
_chemical_formula_sum            'C62 H80 O14 Rb2'
_chemical_formula_weight         1220.20
_chemical_name_systematic
'Bis(cyclo-1,4,7,10,13,16-hexaoxy-octakiadecane-rubidium)- diindeno[1,2,3-fg:1',2',3'-op]tetracene tetrahydrofuran solute'
_chemical_properties_physical
', Air-sensitive,Moisture-sensitive,Heat-sensitive,Oxygen-sensitive'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_block_code                10119_Wombacher_DOPT_Rb_18C8_THF_100K
_audit_creation_date             2016-06-15
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-02-23 deposited with the CCDC.
2017-05-19 downloaded from the CCDC.
;
_cell_angle_alpha                98.144(3)
_cell_angle_beta                 97.696(3)
_cell_angle_gamma                109.057(3)
_cell_formula_units_Z            2
_cell_length_a                   10.9805(18)
_cell_length_b                   12.636(2)
_cell_length_c                   22.734(4)
_cell_measurement_reflns_used    9947
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.3025
_cell_measurement_theta_min      3.0789
_cell_volume                     2896.2(8)
_computing_cell_refinement       'SAINT software (Bruker AXS, 2004)'
_computing_data_collection       'APEX2 (Bruker AXS, 2005-2013)'
_computing_data_reduction        'SAINT software (Bruker AXS, 2004)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 1997-2014)'
_computing_structure_refinement  'SHELXL (G. M. Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (G. M. Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 66.67
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker-AXS Kappa Mach3 APEX-II'
_diffrn_measurement_method       'CCD φ- and ω-scans'
_diffrn_radiation_monochromator  'Incoatec Helios mirrors'
_diffrn_radiation_source         1\mS
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1152
_diffrn_reflns_av_unetI/netI     0.1127
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            81216
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.507
_diffrn_reflns_theta_min         2.997
_exptl_absorpt_coefficient_mu    1.755
_exptl_absorpt_correction_T_max  0.91815
_exptl_absorpt_correction_T_min  0.69583
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2012)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_description       plate
_exptl_crystal_F_000             1276
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: tetrahydrofuran'
_exptl_crystal_size_max          0.267
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.083
_refine_diff_density_max         1.935
_refine_diff_density_min         -1.038
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.854
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         17652
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.854
_refine_ls_R_factor_all          0.1123
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0869P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1132
_refine_ls_wR_factor_ref         0.1427
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10491
_reflns_number_total             17652
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7cc02320k2.cif
_cod_data_source_block           1
_cod_original_cell_volume        2896.1(8)
_cod_original_sg_symbol_Hall     '-p 1'
_cod_original_sg_symbol_H-M      'p -1'
_cod_database_code               7120279
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.651
_shelx_estimated_absorpt_t_max   0.868
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
C1 C 1.1943(3) 0.4337(3) 0.52437(13) 0.0192(6) Uani 1 1 d . .
C2 C 1.3073(3) 0.4029(3) 0.52731(14) 0.0236(6) Uani 1 1 d . .
H2 H 1.3617 0.4221 0.4984 0.028 Uiso 1 1 calc R U
C3 C 1.3416(3) 0.3460(3) 0.57058(14) 0.0255(7) Uani 1 1 d . .
H3 H 1.4179 0.3261 0.5709 0.031 Uiso 1 1 calc R U
C4 C 1.2641(3) 0.3179(3) 0.61369(14) 0.0262(7) Uani 1 1 d . .
H4 H 1.2868 0.2779 0.6433 0.031 Uiso 1 1 calc R U
C5 C 1.1545(3) 0.3481(3) 0.61329(13) 0.0226(6) Uani 1 1 d . .
H5 H 1.1028 0.3287 0.6432 0.027 Uiso 1 1 calc R U
C6 C 1.1159(3) 0.4068(3) 0.57033(13) 0.0196(6) Uani 1 1 d . .
C7 C 0.9995(3) 0.4377(3) 0.56971(13) 0.0199(6) Uani 1 1 d . .
C8 C 0.8970(3) 0.4271(3) 0.60429(13) 0.0195(6) Uani 1 1 d . .
C9 C 0.8744(3) 0.3835(3) 0.65689(13) 0.0230(6) Uani 1 1 d . .
H9 H 0.9357 0.3553 0.6766 0.028 Uiso 1 1 calc R U
C10 C 0.7639(3) 0.3814(3) 0.68016(14) 0.0263(7) Uani 1 1 d . .
H10 H 0.7496 0.3510 0.7156 0.032 Uiso 1 1 calc R U
C11 C 0.6728(3) 0.4235(3) 0.65218(14) 0.0270(7) Uani 1 1 d . .
H11 H 0.5970 0.4208 0.6686 0.032 Uiso 1 1 calc R U
C12 C 0.6926(3) 0.4689(3) 0.60086(14) 0.0232(6) Uani 1 1 d . .
H12 H 0.6307 0.4983 0.5827 0.028 Uiso 1 1 calc R U
C13 C 0.8031(3) 0.4722(3) 0.57531(13) 0.0196(6) Uani 1 1 d . .
C14 C 0.8467(3) 0.5111(3) 0.52271(13) 0.0188(6) Uani 1 1 d . .
C15 C 0.9628(3) 0.4882(3) 0.52223(13) 0.0203(6) Uani 1 1 d . .
C16 C 0.8900(3) 0.0919(3) 0.49975(13) 0.0228(6) Uani 1 1 d . .
H16A H 0.9688 0.0959 0.5281 0.027 Uiso 1 1 calc R U
H16B H 0.8433 0.0113 0.4790 0.027 Uiso 1 1 calc R U
C17 C 0.8021(3) 0.1341(3) 0.53375(13) 0.0245(7) Uani 1 1 d . .
H17A H 0.7815 0.0914 0.5666 0.029 Uiso 1 1 calc R U
H17B H 0.8471 0.2161 0.5523 0.029 Uiso 1 1 calc R U
C18 C 0.5976(3) 0.1622(3) 0.52359(14) 0.0247(7) Uani 1 1 d . .
H18A H 0.6440 0.2437 0.5427 0.030 Uiso 1 1 calc R U
H18B H 0.5707 0.1192 0.5557 0.030 Uiso 1 1 calc R U
C19 C 0.4799(3) 0.1496(3) 0.47835(14) 0.0253(7) Uani 1 1 d . .
H19A H 0.4419 0.0705 0.4545 0.030 Uiso 1 1 calc R U
H19B H 0.4124 0.1655 0.4993 0.030 Uiso 1 1 calc R U
C20 C 0.4100(3) 0.2254(3) 0.39660(15) 0.0288(7) Uani 1 1 d . .
H20A H 0.3453 0.2455 0.4179 0.035 Uiso 1 1 calc R U
H20B H 0.3664 0.1476 0.3715 0.035 Uiso 1 1 calc R U
C21 C 0.4587(3) 0.3091(3) 0.35726(16) 0.0304(8) Uani 1 1 d . .
H21A H 0.3835 0.3148 0.3302 0.036 Uiso 1 1 calc R U
H21B H 0.5093 0.3855 0.3826 0.036 Uiso 1 1 calc R U
C22 C 0.5884(3) 0.3476(3) 0.28273(17) 0.0371(9) Uani 1 1 d . .
H22A H 0.6406 0.4248 0.3068 0.045 Uiso 1 1 calc R U
H22B H 0.5138 0.3532 0.2552 0.045 Uiso 1 1 calc R U
C23 C 0.6719(3) 0.3036(3) 0.24672(16) 0.0354(9) Uani 1 1 d . .
H23A H 0.6225 0.2235 0.2260 0.042 Uiso 1 1 calc R U
H23B H 0.6961 0.3498 0.2156 0.042 Uiso 1 1 calc R U
C24 C 0.8735(3) 0.2718(3) 0.25504(14) 0.0264(7) Uani 1 1 d . .
H24A H 0.9006 0.3189 0.2246 0.032 Uiso 1 1 calc R U
H24B H 0.8282 0.1914 0.2337 0.032 Uiso 1 1 calc R U
C25 C 0.9916(3) 0.2813(3) 0.29969(14) 0.0242(7) Uani 1 1 d . .
H25A H 1.0554 0.2598 0.2783 0.029 Uiso 1 1 calc R U
H25B H 1.0347 0.3610 0.3223 0.029 Uiso 1 1 calc R U
C26 C 1.0594(3) 0.2078(3) 0.38209(14) 0.0235(7) Uani 1 1 d . .
H26A H 1.1057 0.2856 0.4067 0.028 Uiso 1 1 calc R U
H26B H 1.1218 0.1857 0.3599 0.028 Uiso 1 1 calc R U
C27 C 1.0124(3) 0.1257(3) 0.42245(14) 0.0232(6) Uani 1 1 d . .
H27A H 0.9647 0.0481 0.3978 0.028 Uiso 1 1 calc R U
H27B H 1.0884 0.1230 0.4503 0.028 Uiso 1 1 calc R U
C28 C 0.1933(4) -0.0102(4) 0.2290(2) 0.0545(12) Uani 1 1 d . .
H28A H 0.2839 0.0419 0.2473 0.065 Uiso 1 1 calc R U
H28B H 0.1893 -0.0366 0.1854 0.065 Uiso 1 1 calc R U
C29 C 0.1548(4) -0.1114(4) 0.2602(2) 0.0508(11) Uani 1 1 d . .
H29A H 0.1170 -0.1843 0.2303 0.061 Uiso 1 1 calc R U
H29B H 0.2314 -0.1129 0.2881 0.061 Uiso 1 1 calc R U
C30 C 0.0530(4) -0.0911(3) 0.29486(17) 0.0360(8) Uani 1 1 d . .
H30A H -0.0136 -0.1641 0.2978 0.043 Uiso 1 1 calc R U
H30B H 0.0944 -0.0455 0.3361 0.043 Uiso 1 1 calc R U
C31 C -0.0062(3) -0.0260(3) 0.25667(16) 0.0318(8) Uani 1 1 d . .
H31A H -0.0729 -0.0784 0.2219 0.038 Uiso 1 1 calc R U
H31B H -0.0477 0.0189 0.2808 0.038 Uiso 1 1 calc R U
C32 C 0.6899(3) 0.4442(3) -0.03669(14) 0.0277(7) Uani 1 1 d . .
C33 C 0.8068(3) 0.4367(3) -0.05273(15) 0.0316(8) Uani 1 1 d . .
H33 H 0.8850 0.5018 -0.0400 0.038 Uiso 1 1 calc R U
C34 C 0.8129(3) 0.3394(3) -0.08608(16) 0.0342(8) Uani 1 1 d . .
H34 H 0.8941 0.3384 -0.0958 0.041 Uiso 1 1 calc R U
C35 C 0.7001(3) 0.2424(3) -0.10551(15) 0.0317(8) Uani 1 1 d . .
H35 H 0.7037 0.1753 -0.1289 0.038 Uiso 1 1 calc R U
C36 C 0.5826(3) 0.2447(3) -0.09043(14) 0.0285(7) Uani 1 1 d . .
H36 H 0.5066 0.1776 -0.1034 0.034 Uiso 1 1 calc R U
C37 C 0.5713(3) 0.3424(3) -0.05659(14) 0.0258(7) Uani 1 1 d . .
C38 C 0.4506(3) 0.3495(3) -0.04229(13) 0.0232(7) Uani 1 1 d . .
C39 C 0.3159(3) 0.2771(3) -0.05078(14) 0.0271(7) Uani 1 1 d . .
C40 C 0.2513(3) 0.1628(3) -0.07964(15) 0.0338(8) Uani 1 1 d . .
H40 H 0.2993 0.1209 -0.0976 0.041 Uiso 1 1 calc R U
C41 C 0.1186(4) 0.1105(4) -0.08229(19) 0.0447(10) Uani 1 1 d . .
H41 H 0.0763 0.0329 -0.1022 0.054 Uiso 1 1 calc R U
C42 C 0.0455(4) 0.1696(4) -0.05622(19) 0.0483(11) Uani 1 1 d . .
H42 H -0.0458 0.1318 -0.0584 0.058 Uiso 1 1 calc R U
C43 C 0.1044(3) 0.2818(4) -0.02751(16) 0.0378(9) Uani 1 1 d . .
H43 H 0.0532 0.3208 -0.0101 0.045 Uiso 1 1 calc R U
C44 C 0.2388(3) 0.3399(3) -0.02339(14) 0.0293(8) Uani 1 1 d . .
C45 C 0.3222(3) 0.4553(3) 0.00331(14) 0.0277(8) Uani 1 1 d . .
C46 C 0.4453(3) 0.4542(4) -0.00970(16) 0.0395(10) Uani 1 1 d . .
C47 C 0.6247(4) 0.6419(3) 0.20410(15) 0.0330(8) Uani 1 1 d . .
H47A H 0.6226 0.7031 0.2359 0.040 Uiso 1 1 calc R U
H47B H 0.6093 0.6638 0.1644 0.040 Uiso 1 1 calc R U
C48 C 0.7556(4) 0.6285(3) 0.21476(15) 0.0349(8) Uani 1 1 d . .
H48A H 0.8259 0.7032 0.2181 0.042 Uiso 1 1 calc R U
H48B H 0.7685 0.6018 0.2532 0.042 Uiso 1 1 calc R U
C49 C 0.8896(3) 0.5411(3) 0.17001(16) 0.0343(8) Uani 1 1 d . .
H49A H 0.9134 0.5155 0.2077 0.041 Uiso 1 1 calc R U
H49B H 0.9552 0.6172 0.1711 0.041 Uiso 1 1 calc R U
C50 C 0.8899(3) 0.4580(3) 0.11623(15) 0.0314(8) Uani 1 1 d . .
H50A H 0.8629 0.4818 0.0785 0.038 Uiso 1 1 calc R U
H50B H 0.9793 0.4554 0.1171 0.038 Uiso 1 1 calc R U
C51 C 0.7991(3) 0.2611(3) 0.07094(14) 0.0294(7) Uani 1 1 d . .
H51A H 0.8883 0.2580 0.0725 0.035 Uiso 1 1 calc R U
H51B H 0.7697 0.2770 0.0311 0.035 Uiso 1 1 calc R U
C52 C 0.7064(3) 0.1497(3) 0.07936(15) 0.0302(7) Uani 1 1 d . .
H52A H 0.7106 0.0861 0.0498 0.036 Uiso 1 1 calc R U
H52B H 0.7315 0.1374 0.1206 0.036 Uiso 1 1 calc R U
C53 C 0.4836(3) 0.0515(3) 0.08006(15) 0.0298(7) Uani 1 1 d . .
H53A H 0.5046 0.0421 0.1223 0.036 Uiso 1 1 calc R U
H53B H 0.4857 -0.0158 0.0526 0.036 Uiso 1 1 calc R U
C54 C 0.3501(3) 0.0598(3) 0.06783(16) 0.0312(8) Uani 1 1 d . .
H54A H 0.3348 0.0811 0.0280 0.037 Uiso 1 1 calc R U
H54B H 0.2823 -0.0151 0.0668 0.037 Uiso 1 1 calc R U
C55 C 0.2149(3) 0.1551(3) 0.10337(18) 0.0375(9) Uani 1 1 d . .
H55A H 0.1451 0.0806 0.1010 0.045 Uiso 1 1 calc R U
H55B H 0.2011 0.1800 0.0644 0.045 Uiso 1 1 calc R U
C56 C 0.2081(4) 0.2414(3) 0.15398(18) 0.0390(9) Uani 1 1 d . .
H56A H 0.1180 0.2433 0.1497 0.047 Uiso 1 1 calc R U
H56B H 0.2305 0.2205 0.1933 0.047 Uiso 1 1 calc R U
C57 C 0.2969(3) 0.4364(3) 0.19850(14) 0.0293(7) Uani 1 1 d . .
H57A H 0.3169 0.4172 0.2385 0.035 Uiso 1 1 calc R U
H57B H 0.2092 0.4436 0.1938 0.035 Uiso 1 1 calc R U
C58 C 0.3978(3) 0.5460(3) 0.19443(15) 0.0296(7) Uani 1 1 d . .
H58A H 0.3797 0.5634 0.1538 0.035 Uiso 1 1 calc R U
H58B H 0.3947 0.6089 0.2249 0.035 Uiso 1 1 calc R U
C59 C -0.3571(5) -0.0638(4) 0.35327(18) 0.0588(13) Uani 1 1 d . .
H59A H -0.2919 0.0086 0.3777 0.071 Uiso 1 1 calc R U
H59B H -0.3755 -0.1211 0.3795 0.071 Uiso 1 1 calc R U
C60 C -0.4813(4) -0.0454(4) 0.32920(17) 0.0451(10) Uani 1 1 d . .
H60A H -0.4801 0.0306 0.3481 0.054 Uiso 1 1 calc R U
H60B H -0.5594 -0.1050 0.3364 0.054 Uiso 1 1 calc R U
C61 C -0.4804(4) -0.0536(5) 0.26155(19) 0.0539(12) Uani 1 1 d . .
H61A H -0.5495 -0.1245 0.2377 0.065 Uiso 1 1 calc R U
H61B H -0.4947 0.0129 0.2475 0.065 Uiso 1 1 calc R U
C62 C -0.3474(4) -0.0547(4) 0.2557(2) 0.0459(10) Uani 1 1 d . .
H62A H -0.3508 -0.1016 0.2163 0.055 Uiso 1 1 calc R U
H62B H -0.2857 0.0238 0.2585 0.055 Uiso 1 1 calc R U
O1 O 0.9277(2) 0.16101(18) 0.45643(9) 0.0212(4) Uani 1 1 d . .
O2 O 0.6830(2) 0.11886(18) 0.49329(9) 0.0220(4) Uani 1 1 d . .
O3 O 0.5183(2) 0.22810(19) 0.43924(10) 0.0251(5) Uani 1 1 d . .
O4 O 0.5402(2) 0.27169(19) 0.32216(10) 0.0265(5) Uani 1 1 d . .
O5 O 0.7872(2) 0.3099(2) 0.28617(10) 0.0260(5) Uani 1 1 d . .
O6 O 0.95041(19) 0.20699(18) 0.34034(9) 0.0202(4) Uani 1 1 d . .
O7 O 0.1026(3) 0.0474(2) 0.23650(13) 0.0452(7) Uani 1 1 d . .
O8 O 0.5244(2) 0.53674(19) 0.20507(10) 0.0282(5) Uani 1 1 d . .
O9 O 0.7626(2) 0.54820(19) 0.16599(10) 0.0295(5) Uani 1 1 d . .
O10 O 0.8005(2) 0.3481(2) 0.11807(9) 0.0265(5) Uani 1 1 d . .
O11 O 0.5774(2) 0.15218(19) 0.07074(10) 0.0266(5) Uani 1 1 d . .
O12 O 0.3406(2) 0.14353(19) 0.11403(10) 0.0291(5) Uani 1 1 d . .
O13 O 0.2977(2) 0.3497(2) 0.15204(10) 0.0305(5) Uani 1 1 d . .
O14 O -0.3069(2) -0.1026(2) 0.30413(11) 0.0372(6) Uani 1 1 d . .
Rb1 Rb 0.78095(3) 0.29431(2) 0.41177(2) 0.01890(7) Uani 1 1 d . .
Rb2 Rb 0.52837(3) 0.36664(3) 0.10014(2) 0.02202(8) Uani 1 1 d . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 1.00 0.00 0.0410
0.00 -1.00 0.00 0.0150
0.00 0.00 -1.00 0.0460
0.00 0.00 1.00 0.0260
-1.00 1.00 0.00 0.1000
1.00 -1.00 0.00 0.0900
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
C2 C1 C6 117.5(3) . .
C2 C1 C14 123.2(3) . 2_766
C6 C1 C14 119.4(2) . 2_766
C2 C1 Rb1 120.3(2) . 2_766
C6 C1 Rb1 80.76(17) . 2_766
C14 C1 Rb1 70.58(16) 2_766 2_766
C3 C2 C1 122.5(3) . .
C2 C3 C4 119.8(3) . .
C5 C4 C3 119.7(3) . .
C4 C5 C6 122.6(3) . .
C5 C6 C1 117.9(3) . .
C5 C6 C7 122.4(3) . .
C1 C6 C7 119.6(2) . .
C5 C6 Rb1 124.7(2) . 2_766
C1 C6 Rb1 75.23(17) . 2_766
C7 C6 Rb1 72.81(16) . 2_766
C15 C7 C8 103.6(2) . .
C15 C7 C6 118.4(3) . .
C8 C7 C6 137.9(3) . .
C15 C7 Rb1 71.25(17) . 2_766
C8 C7 Rb1 114.84(19) . 2_766
C6 C7 Rb1 82.99(17) . 2_766
C9 C8 C7 132.7(3) . .
C9 C8 C13 118.9(3) . .
C7 C8 C13 108.4(2) . .
C10 C9 C8 120.5(3) . .
C9 C10 C11 120.8(3) . .
C12 C11 C10 120.5(3) . .
C11 C12 C13 120.8(3) . .
C12 C13 C14 132.8(3) . .
C12 C13 C8 118.5(3) . .
C14 C13 C8 108.6(2) . .
C15 C14 C13 103.8(2) . .
C15 C14 C1 118.1(3) . 2_766
C13 C14 C1 138.1(3) . 2_766
C15 C14 Rb1 73.54(17) . .
C13 C14 Rb1 110.27(19) . .
C1 C14 Rb1 84.52(17) 2_766 .
C15 C15 C14 122.9(3) 2_766 .
C15 C15 C7 121.5(3) 2_766 .
C14 C15 C7 115.6(3) . .
C15 C15 Rb1 79.7(2) 2_766 .
C14 C15 Rb1 81.42(18) . .
C7 C15 Rb1 109.3(2) . .
C15 C15 Rb1 75.2(2) 2_766 2_766
C14 C15 Rb1 112.4(2) . 2_766
C7 C15 Rb1 84.29(17) . 2_766
Rb1 C15 Rb1 154.92(10) . 2_766
O1 C16 C17 108.8(2) . .
O2 C17 C16 109.7(2) . .
O2 C17 Rb1 55.55(13) . .
C16 C17 Rb1 84.71(16) . .
O2 C18 C19 108.7(3) . .
O2 C18 Rb1 54.97(13) . .
C19 C18 Rb1 83.99(16) . .
O3 C19 C18 108.7(2) . .
O3 C20 C21 108.7(3) . .
O4 C21 C20 109.0(3) . .
O4 C21 Rb1 52.68(14) . .
C20 C21 Rb1 84.99(17) . .
O4 C22 C23 109.3(3) . .
O4 C22 Rb1 53.04(14) . .
C23 C22 Rb1 84.50(17) . .
O5 C23 C22 109.2(3) . .
O5 C24 C25 109.1(3) . .
O6 C25 C24 108.5(2) . .
O6 C25 Rb1 50.69(13) . .
C24 C25 Rb1 84.10(17) . .
O6 C26 C27 109.5(2) . .
O6 C26 Rb1 50.94(13) . .
C27 C26 Rb1 83.84(16) . .
O1 C27 C26 109.4(2) . .
O7 C28 C29 107.2(3) . .
C30 C29 C28 103.6(3) . .
C31 C30 C29 102.4(3) . .
O7 C31 C30 104.2(3) . .
C33 C32 C45 125.1(3) . 2_665
C33 C32 C37 117.3(3) . .
C45 C32 C37 117.6(3) 2_665 .
C34 C33 C32 123.0(3) . .
C33 C34 C35 120.0(3) . .
C36 C35 C34 119.4(4) . .
C35 C36 C37 122.7(3) . .
C36 C37 C38 124.2(3) . .
C36 C37 C32 117.6(3) . .
C38 C37 C32 118.1(3) . .
C36 C37 Rb2 123.47(18) . .
C38 C37 Rb2 60.74(15) . .
C32 C37 Rb2 87.88(18) . .
C39 C38 C37 138.5(3) . .
C39 C38 C46 100.3(3) . .
C37 C38 C46 121.2(3) . .
C39 C38 Rb2 98.02(18) . .
C37 C38 Rb2 96.20(17) . .
C46 C38 Rb2 69.96(17) . .
C40 C39 C38 131.0(3) . .
C40 C39 C44 118.5(3) . .
C38 C39 C44 110.5(3) . .
C40 C39 Rb2 123.5(2) . .
C38 C39 Rb2 59.30(15) . .
C44 C39 Rb2 84.96(18) . .
C41 C40 C39 120.6(4) . .
C40 C41 C42 121.1(4) . .
C43 C42 C41 120.5(4) . .
C42 C43 C44 121.2(4) . .
C43 C44 C45 131.9(3) . .
C43 C44 C39 118.2(3) . .
C45 C44 C39 109.9(3) . .
C46 C45 C44 100.9(3) . .
C46 C45 C32 121.4(3) . 2_665
C44 C45 C32 137.6(3) . 2_665
C46 C45 Rb2 58.90(16) . .
C44 C45 Rb2 92.54(18) . .
C32 C45 Rb2 107.42(18) 2_665 .
C46 C45 Rb2 61.65(17) . 2_665
C44 C45 Rb2 116.53(19) . 2_665
C32 C45 Rb2 87.32(18) 2_665 2_665
Rb2 C45 Rb2 117.36(8) . 2_665
C46 C46 C45 121.4(5) 2_665 .
C46 C46 C38 120.2(5) 2_665 .
C45 C46 C38 118.4(3) . .
C46 C46 Rb2 87.0(3) 2_665 .
C45 C46 Rb2 97.26(19) . .
C38 C46 Rb2 83.34(18) . .
C46 C46 Rb2 68.7(3) 2_665 2_665
C45 C46 Rb2 95.6(2) . 2_665
C38 C46 Rb2 108.4(2) . 2_665
Rb2 C46 Rb2 155.69(13) . 2_665
O8 C47 C48 109.5(3) . .
O8 C47 Rb2 51.62(15) . .
C48 C47 Rb2 83.48(19) . .
O9 C48 C47 109.7(3) . .
O9 C49 C50 109.0(3) . .
O10 C50 C49 108.4(3) . .
O10 C50 Rb2 52.34(15) . .
C49 C50 Rb2 83.61(19) . .
O10 C51 C52 108.0(3) . .
O10 C51 Rb2 51.23(14) . .
C52 C51 Rb2 83.70(18) . .
O11 C52 C51 109.0(3) . .
O11 C53 C54 109.1(3) . .
O12 C54 C53 109.5(3) . .
O12 C54 Rb2 52.18(14) . .
C53 C54 Rb2 84.54(18) . .
O12 C55 C56 109.2(3) . .
O12 C55 Rb2 53.00(15) . .
C56 C55 Rb2 85.2(2) . .
O13 C56 C55 108.9(3) . .
O13 C57 C58 108.5(3) . .
O8 C58 C57 109.3(3) . .
O8 C58 Rb2 51.81(14) . .
C57 C58 Rb2 85.22(19) . .
O14 C59 C60 108.7(3) . .
C59 C60 C61 103.1(3) . .
C62 C61 C60 104.4(3) . .
O14 C62 C61 106.1(3) . .
C16 O1 C27 111.7(2) . .
C16 O1 Rb1 123.18(16) . .
C27 O1 Rb1 121.39(15) . .
C18 O2 C17 111.6(2) . .
C18 O2 Rb1 102.83(16) . .
C17 O2 Rb1 102.08(16) . .
C20 O3 C19 112.1(2) . .
C20 O3 Rb1 120.75(17) . .
C19 O3 Rb1 120.86(16) . .
C21 O4 C22 111.6(2) . .
C21 O4 Rb1 105.34(17) . .
C22 O4 Rb1 104.74(18) . .
C24 O5 C23 112.6(2) . .
C24 O5 Rb1 121.26(16) . .
C23 O5 Rb1 119.97(18) . .
C26 O6 C25 111.2(2) . .
C26 O6 Rb1 107.43(17) . .
C25 O6 Rb1 107.75(16) . .
C28 O7 C31 108.2(3) . .
C58 O8 C47 111.1(2) . .
C58 O8 Rb2 106.22(18) . .
C47 O8 Rb2 106.41(18) . .
C49 O9 C48 112.4(3) . .
C49 O9 Rb2 123.1(2) . .
C48 O9 Rb2 120.14(19) . .
C51 O10 C50 113.1(2) . .
C51 O10 Rb2 107.54(17) . .
C50 O10 Rb2 105.97(18) . .
C53 O11 C52 112.8(2) . .
C53 O11 Rb2 117.52(18) . .
C52 O11 Rb2 121.32(19) . .
C54 O12 C55 111.1(3) . .
C54 O12 Rb2 105.76(17) . .
C55 O12 Rb2 104.56(18) . .
C56 O13 C57 112.4(3) . .
C56 O13 Rb2 119.9(2) . .
C57 O13 Rb2 121.66(19) . .
C59 O14 C62 105.8(3) . .
O1 Rb1 O5 113.23(6) . .
O1 Rb1 O3 112.64(6) . .
O5 Rb1 O3 113.82(6) . .
O1 Rb1 O6 57.09(5) . .
O5 Rb1 O6 56.60(5) . .
O3 Rb1 O6 142.05(6) . .
O1 Rb1 O4 141.44(6) . .
O5 Rb1 O4 57.48(6) . .
O3 Rb1 O4 56.74(6) . .
O6 Rb1 O4 106.23(6) . .
O1 Rb1 O2 56.26(5) . .
O5 Rb1 O2 141.66(6) . .
O3 Rb1 O2 56.75(5) . .
O6 Rb1 O2 105.73(5) . .
O4 Rb1 O2 105.55(6) . .
O1 Rb1 C15 84.45(7) . .
O5 Rb1 C15 123.57(7) . .
O3 Rb1 C15 105.78(7) . .
O6 Rb1 C15 108.92(7) . .
O4 Rb1 C15 133.26(7) . .
O2 Rb1 C15 93.55(7) . .
O1 Rb1 C15 85.12(7) . 2_766
O5 Rb1 C15 100.25(7) . 2_766
O3 Rb1 C15 128.58(7) . 2_766
O6 Rb1 C15 88.71(7) . 2_766
O4 Rb1 C15 131.89(7) . 2_766
O2 Rb1 C15 114.00(6) . 2_766
C15 Rb1 C15 25.08(10) . 2_766
O1 Rb1 C14 104.60(7) . .
O5 Rb1 C14 125.03(7) . .
O3 Rb1 C14 84.27(7) . .
O6 Rb1 C14 132.71(6) . .
O4 Rb1 C14 110.28(7) . .
O2 Rb1 C14 92.45(7) . .
C15 Rb1 C14 25.04(7) . .
C15 Rb1 C14 44.32(7) 2_766 .
O1 Rb1 C7 105.80(7) . 2_766
O5 Rb1 C7 80.16(7) . 2_766
O3 Rb1 C7 127.30(7) . 2_766
O6 Rb1 C7 89.20(7) . 2_766
O4 Rb1 C7 108.55(6) . 2_766
O2 Rb1 C7 136.95(6) . 2_766
C15 Rb1 C7 43.57(7) . 2_766
C15 Rb1 C7 24.46(7) 2_766 2_766
C14 Rb1 C7 51.35(7) . 2_766
O1 Rb1 C1 127.50(6) . 2_766
O5 Rb1 C1 102.16(7) . 2_766
O3 Rb1 C1 84.47(7) . 2_766
O6 Rb1 C1 132.16(6) . 2_766
O4 Rb1 C1 90.15(6) . 2_766
O2 Rb1 C1 112.66(6) . 2_766
C15 Rb1 C1 43.21(7) . 2_766
C15 Rb1 C1 50.29(7) 2_766 2_766
C14 Rb1 C1 24.90(7) . 2_766
C7 Rb1 C1 43.09(7) 2_766 2_766
O1 Rb1 C6 127.60(6) . 2_766
O5 Rb1 C6 81.82(7) . 2_766
O3 Rb1 C6 104.33(6) . 2_766
O6 Rb1 C6 109.59(6) . 2_766
O4 Rb1 C6 89.89(6) . 2_766
O2 Rb1 C6 135.42(6) . 2_766
C15 Rb1 C6 49.70(7) . 2_766
C15 Rb1 C6 42.50(7) 2_766 2_766
C14 Rb1 C6 43.25(7) . 2_766
C7 Rb1 C6 24.20(7) 2_766 2_766
C1 Rb1 C6 24.01(7) 2_766 2_766
O9 Rb2 O13 114.14(7) . .
O9 Rb2 O11 111.17(7) . .
O13 Rb2 O11 115.48(6) . .
O9 Rb2 O12 140.07(6) . .
O13 Rb2 O12 57.57(6) . .
O11 Rb2 O12 58.07(6) . .
O9 Rb2 O8 57.88(7) . .
O13 Rb2 O8 56.57(7) . .
O11 Rb2 O8 141.97(6) . .
O12 Rb2 O8 104.86(6) . .
O9 Rb2 C46 104.48(9) . .
O13 Rb2 C46 96.46(8) . .
O11 Rb2 C46 113.81(9) . .
O12 Rb2 C46 115.04(8) . .
O8 Rb2 C46 104.20(9) . .
O9 Rb2 O10 56.06(7) . .
O13 Rb2 O10 145.85(6) . .
O11 Rb2 O10 55.86(6) . .
O12 Rb2 O10 106.70(6) . .
O8 Rb2 O10 107.60(6) . .
C46 Rb2 O10 117.46(8) . .
O9 Rb2 C38 118.17(7) . .
O13 Rb2 C38 108.12(7) . .
O11 Rb2 C38 87.15(7) . .
O12 Rb2 C38 100.41(7) . .
O8 Rb2 C38 130.79(7) . .
C46 Rb2 C38 26.70(10) . .
O10 Rb2 C38 104.43(7) . .
O9 Rb2 C46 80.23(8) . 2_665
O13 Rb2 C46 108.26(8) . 2_665
O11 Rb2 C46 122.78(9) . 2_665
O12 Rb2 C46 139.33(8) . 2_665
O8 Rb2 C46 92.76(9) . 2_665
C46 Rb2 C46 24.31(13) . 2_665
O10 Rb2 C46 102.16(7) . 2_665
C38 Rb2 C46 44.01(9) . 2_665
O9 Rb2 C45 114.08(8) . .
O13 Rb2 C45 72.63(7) . .
O11 Rb2 C45 124.14(8) . .
O12 Rb2 C45 100.78(7) . .
O8 Rb2 C45 90.75(7) . .
C46 Rb2 C45 23.84(8) . .
O10 Rb2 C45 141.23(6) . .
C38 Rb2 C45 42.92(8) . .
C46 Rb2 C45 41.65(8) 2_665 .
O9 Rb2 C55 148.19(8) . .
O13 Rb2 C55 40.69(8) . .
O11 Rb2 C55 77.89(7) . .
O12 Rb2 C55 22.43(7) . .
O8 Rb2 C55 95.62(8) . .
C46 Rb2 C55 98.69(9) . .
O10 Rb2 C55 129.12(7) . .
C38 Rb2 C55 92.06(9) . .
C46 Rb2 C55 121.65(9) 2_665 .
C45 Rb2 C55 80.54(8) . .
O9 Rb2 C37 104.18(7) . .
O13 Rb2 C37 130.88(7) . .
O11 Rb2 C37 74.60(7) . .
O12 Rb2 C37 108.33(7) . .
O8 Rb2 C37 141.29(7) . .
C46 Rb2 C37 43.01(9) . .
O10 Rb2 C37 81.39(6) . .
C38 Rb2 C37 23.06(7) . .
C46 Rb2 C37 48.74(9) 2_665 .
C45 Rb2 C37 64.10(7) . .
C55 Rb2 C37 107.63(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.412(4) .
C1 C6 1.449(4) .
C1 C14 1.457(4) 2_766
C1 Rb1 3.444(3) 2_766
C2 C3 1.380(4) .
C3 C4 1.391(4) .
C4 C5 1.376(4) .
C5 C6 1.408(4) .
C6 C7 1.452(4) .
C6 Rb1 3.516(3) 2_766
C7 C15 1.408(4) .
C7 C8 1.439(4) .
C7 Rb1 3.384(3) 2_766
C8 C9 1.404(4) .
C8 C13 1.459(4) .
C9 C10 1.381(4) .
C10 C11 1.400(4) .
C11 C12 1.383(4) .
C12 C13 1.406(4) .
C13 C14 1.438(4) .
C14 C15 1.397(4) .
C14 C1 1.457(4) 2_766
C14 Rb1 3.263(3) .
C15 C15 1.388(6) 2_766
C15 Rb1 3.165(3) .
C15 Rb1 3.220(3) 2_766
C16 O1 1.422(3) .
C16 C17 1.494(4) .
C17 O2 1.434(3) .
C17 Rb1 3.683(3) .
C18 O2 1.434(4) .
C18 C19 1.489(4) .
C18 Rb1 3.699(3) .
C19 O3 1.425(3) .
C20 O3 1.418(4) .
C20 C21 1.494(5) .
C21 O4 1.421(4) .
C21 Rb1 3.662(3) .
C22 O4 1.430(4) .
C22 C23 1.492(5) .
C22 Rb1 3.655(3) .
C23 O5 1.422(4) .
C24 O5 1.419(4) .
C24 C25 1.496(4) .
C25 O6 1.422(3) .
C25 Rb1 3.684(3) .
C26 O6 1.421(3) .
C26 C27 1.494(4) .
C26 Rb1 3.678(3) .
C27 O1 1.424(4) .
C28 O7 1.427(5) .
C28 C29 1.518(6) .
C29 C30 1.516(5) .
C30 C31 1.501(5) .
C31 O7 1.429(4) .
C32 C33 1.408(5) .
C32 C45 1.439(5) 2_665
C32 C37 1.462(4) .
C33 C34 1.377(5) .
C34 C35 1.393(5) .
C35 C36 1.387(5) .
C36 C37 1.410(5) .
C37 C38 1.434(5) .
C37 Rb2 3.640(3) .
C38 C39 1.432(5) .
C38 C46 1.445(5) .
C38 Rb2 3.194(3) .
C39 C40 1.399(5) .
C39 C44 1.475(5) .
C39 Rb2 3.678(3) .
C40 C41 1.378(5) .
C41 C42 1.396(6) .
C42 C43 1.371(6) .
C43 C44 1.400(5) .
C44 C45 1.435(5) .
C45 C46 1.426(5) .
C45 C32 1.440(5) 2_665
C45 Rb2 3.499(3) .
C45 Rb2 3.662(3) 2_665
C46 C46 1.335(8) 2_665
C46 Rb2 3.021(3) .
C46 Rb2 3.238(3) 2_665
C47 O8 1.428(4) .
C47 C48 1.493(5) .
C47 Rb2 3.661(4) .
C48 O9 1.422(4) .
C49 O9 1.418(4) .
C49 C50 1.496(5) .
C50 O10 1.425(4) .
C50 Rb2 3.705(3) .
C51 O10 1.417(4) .
C51 C52 1.499(5) .
C51 Rb2 3.731(3) .
C52 O11 1.415(4) .
C53 O11 1.415(4) .
C53 C54 1.496(5) .
C54 O12 1.421(4) .
C54 Rb2 3.641(3) .
C55 O12 1.428(4) .
C55 C56 1.496(5) .
C55 Rb2 3.621(4) .
C56 O13 1.411(4) .
C57 O13 1.413(4) .
C57 C58 1.488(5) .
C58 O8 1.424(4) .
C58 Rb2 3.655(3) .
C59 O14 1.406(5) .
C59 C60 1.503(5) .
C60 C61 1.528(5) .
C61 C62 1.488(5) .
C62 O14 1.417(4) .
O1 Rb1 2.8781(19) .
O2 Rb1 3.106(2) .
O3 Rb1 2.909(2) .
O4 Rb1 3.020(2) .
O5 Rb1 2.898(2) .
O6 Rb1 2.993(2) .
O8 Rb2 2.992(2) .
O9 Rb2 2.875(2) .
O10 Rb2 3.050(2) .
O11 Rb2 2.935(2) .
O12 Rb2 2.988(2) .
O13 Rb2 2.894(2) .
Rb1 C15 3.220(3) 2_766
Rb1 C7 3.384(3) 2_766
Rb1 C1 3.444(3) 2_766
Rb1 C6 3.516(3) 2_766
Rb2 C46 3.238(3) 2_665
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139187810
