#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:41:08 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179984 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/78/7027872.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7027872
loop_
_publ_author_name
'Liddle, Stephen T.'
'Clegg, William'
'Morrison, Carole A.'
_publ_section_title
;
 Heavier alkali metal complexes of 2-phenylamidopyridine: An X-ray
 crystallographic and theoretical study of a structurally diverse series
 of crown ether adducts
;
_journal_issue                   16
_journal_name_full               'Dalton Transactions'
_journal_page_first              2514
_journal_page_last               2525
_journal_paper_doi               10.1039/b406741j
_journal_year                    2004
_chemical_formula_moiety         'C20 H40 O9 Rb +,C11 H9 N2 -'
_chemical_formula_sum            'C31 H49 N2 O9 Rb'
_chemical_formula_weight         679.19
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.718(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   36.589(4)
_cell_length_b                   11.3191(12)
_cell_length_c                   26.225(3)
_cell_measurement_reflns_used    6051
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.46
_cell_volume                     10158.8(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART 1K CCD diffractometer'
_diffrn_measurement_method       'thin-slice ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0433
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            8835
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.66
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.514
_exptl_absorpt_correction_T_max  0.461
_exptl_absorpt_correction_T_min  0.327
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4296
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.78
_exptl_crystal_size_min          0.62
_refine_diff_density_max         1.518
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     878
_refine_ls_number_reflns         8835
_refine_ls_number_restraints     3227
_refine_ls_restrained_S_all      1.743
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0569
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1181P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1583
_refine_ls_wR_factor_ref         0.1751
_reflns_number_gt                6283
_reflns_number_total             8835
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b406741jsup1.cif
_cod_data_source_block           7
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7027872
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
C1A C 0.2978(3) -0.2183(12) 0.1702(7) 0.047(3) Uani 0.50 1 d PGU A 1
H1A H 0.2708 -0.2047 0.1509 0.057 Uiso 0.50 1 calc PR A 1
C2A C 0.3109(4) -0.3310(10) 0.1888(9) 0.049(4) Uani 0.50 1 d PGU A 1
H2A H 0.2929 -0.3946 0.1822 0.059 Uiso 0.50 1 calc PR A 1
C3A C 0.3504(4) -0.3508(9) 0.2170(10) 0.051(4) Uani 0.50 1 d PGU A 1
H3A H 0.3594 -0.4279 0.2296 0.062 Uiso 0.50 1 calc PR A 1
C4A C 0.3768(3) -0.2578(12) 0.2266(8) 0.047(4) Uani 0.50 1 d PGU A 1
H4A H 0.4039 -0.2713 0.2459 0.056 Uiso 0.50 1 calc PR A 1
C5A C 0.3637(3) -0.1450(9) 0.2081(7) 0.043(3) Uani 0.25 1 d PGU A 1
H5A H 0.3817 -0.0814 0.2147 0.051 Uiso 0.25 1 calc PR A 1
C6A C 0.3242(3) -0.1252(8) 0.1799(6) 0.037(3) Uani 0.50 1 d PGU A 1
C7A C 0.2969(3) 0.1771(12) 0.1407(7) 0.049(3) Uani 0.50 1 d PGU A 1
H7A H 0.2697 0.1610 0.1265 0.059 Uiso 0.50 1 calc PR A 1
C8A C 0.3103(4) 0.2923(10) 0.1418(8) 0.053(4) Uani 0.50 1 d PGU A 1
H8A H 0.2922 0.3551 0.1284 0.063 Uiso 0.50 1 calc PR A 1
C9A C 0.3502(4) 0.3158(8) 0.1625(8) 0.051(4) Uani 0.50 1 d PGU A 1
H9A H 0.3593 0.3946 0.1633 0.061 Uiso 0.50 1 calc PR A 1
C10A C 0.3767(3) 0.2239(11) 0.1820(6) 0.049(4) Uani 0.50 1 d PGU A 1
H10A H 0.4039 0.2399 0.1961 0.059 Uiso 0.50 1 calc PR A 1
C11A C 0.3633(3) 0.1087(9) 0.1809(6) 0.045(3) Uani 0.25 1 d PGU A 1
H11A H 0.3814 0.0459 0.1942 0.054 Uiso 0.25 1 calc PR A 1
C12A C 0.3235(4) 0.0852(8) 0.1602(6) 0.041(3) Uani 0.50 1 d PGU A 1
N13A N 0.3054(4) -0.0212(11) 0.1582(5) 0.039(2) Uani 0.50 1 d PU A 1
N5A N 0.3637(3) -0.1450(9) 0.2081(7) 0.043(3) Uani 0.25 1 d PU B 3
N11A N 0.3633(3) 0.1087(9) 0.1809(6) 0.045(3) Uani 0.25 1 d PU C 3
C1B C 0.3096(4) -0.1532(9) 0.1704(6) 0.044(3) Uani 0.25 1 d PGU D 2
H1B H 0.2929 -0.0894 0.1532 0.053 Uiso 0.25 1 calc PR D 2
C2B C 0.2945(3) -0.2667(11) 0.1676(7) 0.048(4) Uani 0.50 1 d PGU D 2
H2B H 0.2675 -0.2805 0.1484 0.058 Uiso 0.50 1 calc PR D 2
C3B C 0.3189(4) -0.3599(8) 0.1929(9) 0.050(4) Uani 0.50 1 d PGU D 2
H3B H 0.3086 -0.4375 0.1909 0.060 Uiso 0.50 1 calc PR D 2
C4B C 0.3584(4) -0.3396(10) 0.2210(10) 0.053(4) Uani 0.50 1 d PGU D 2
H4B H 0.3751 -0.4034 0.2383 0.063 Uiso 0.50 1 calc PR D 2
C5B C 0.3735(3) -0.2262(12) 0.2238(8) 0.045(3) Uani 0.50 1 d PGU D 2
H5B H 0.4005 -0.2123 0.2430 0.054 Uiso 0.50 1 calc PR D 2
C6B C 0.3491(4) -0.1329(9) 0.1986(7) 0.043(3) Uani 0.50 1 d PGU D 2
C7B C 0.3085(3) 0.0971(9) 0.1490(6) 0.047(3) Uani 0.25 1 d PGU D 2
H7B H 0.2911 0.0316 0.1414 0.056 Uiso 0.25 1 calc PR D 2
C8B C 0.2945(3) 0.2089(12) 0.1300(7) 0.046(4) Uani 0.50 1 d PGU D 2
H8B H 0.2675 0.2198 0.1094 0.056 Uiso 0.50 1 calc PR D 2
C9B C 0.3199(4) 0.3046(9) 0.1412(8) 0.050(4) Uani 0.50 1 d PGU D 2
H9B H 0.3103 0.3811 0.1282 0.060 Uiso 0.50 1 calc PR D 2
C10B C 0.3593(4) 0.2886(10) 0.1714(7) 0.055(4) Uani 0.50 1 d PGU D 2
H10B H 0.3767 0.3541 0.1790 0.066 Uiso 0.50 1 calc PR D 2
C11B C 0.3733(3) 0.1768(13) 0.1904(6) 0.049(3) Uani 0.50 1 d PGU D 2
H11B H 0.4003 0.1658 0.2110 0.059 Uiso 0.50 1 calc PR D 2
C12B C 0.3479(4) 0.0810(9) 0.1792(6) 0.044(3) Uani 0.50 1 d PGU D 2
N13B N 0.3652(4) -0.0259(12) 0.2027(5) 0.045(3) Uani 0.50 1 d PU D 2
N1B N 0.3096(4) -0.1532(9) 0.1704(6) 0.044(3) Uani 0.25 1 d PU E 4
N7B N 0.3085(3) 0.0971(9) 0.1490(6) 0.047(3) Uani 0.25 1 d PU F 4
C14 C -0.0335(3) 0.2066(18) -0.0247(8) 0.044(4) Uani 0.50 1 d PGU G -1
H14 H -0.0604 0.2007 -0.0294 0.053 Uiso 0.50 1 calc PR G -1
C15 C -0.0178(5) 0.3148(13) -0.0315(10) 0.054(5) Uani 0.50 1 d PGU G -1
H15 H -0.0340 0.3829 -0.0408 0.065 Uiso 0.50 1 calc PR G -1
C16 C 0.0215(6) 0.3234(11) -0.0247(11) 0.053(6) Uani 0.50 1 d PGU G -1
H16 H 0.0322 0.3974 -0.0293 0.064 Uiso 0.50 1 calc PR G -1
C17 C 0.0452(3) 0.2238(16) -0.0111(9) 0.049(5) Uani 0.50 1 d PGU G -1
H17 H 0.0721 0.2297 -0.0064 0.059 Uiso 0.50 1 calc PR G -1
C18 C 0.0296(5) 0.1156(11) -0.0043(7) 0.045(4) Uani 0.25 1 d PGU G -1
H18 H 0.0458 0.0475 0.0050 0.053 Uiso 0.25 1 calc PR G -1
C19 C -0.0098(5) 0.1070(11) -0.0111(7) 0.041(4) Uani 0.50 1 d PGU G -1
C20 C -0.0417(3) -0.1903(18) 0.0050(9) 0.044(4) Uani 0.50 1 d PGU G -1
H20 H -0.0684 -0.1696 -0.0037 0.053 Uiso 0.50 1 calc PR G -1
C21 C -0.0301(5) -0.3073(15) 0.0155(10) 0.052(6) Uani 0.50 1 d PGU G -1
H21 H -0.0487 -0.3667 0.0141 0.062 Uiso 0.50 1 calc PR G -1
C22 C 0.0090(5) -0.3375(9) 0.0282(10) 0.057(6) Uani 0.50 1 d PGU G -1
H22 H 0.0170 -0.4176 0.0354 0.068 Uiso 0.50 1 calc PR G -1
C23 C 0.0363(3) -0.2507(15) 0.0303(9) 0.049(5) Uani 0.50 1 d PGU G -1
H23 H 0.0630 -0.2713 0.0390 0.059 Uiso 0.50 1 calc PR G -1
C24 C 0.0246(5) -0.1336(12) 0.0198(7) 0.046(4) Uani 0.25 1 d PGU G -1
H24 H 0.0433 -0.0742 0.0212 0.055 Uiso 0.25 1 calc PR G -1
C25 C -0.0144(5) -0.1034(10) 0.0071(8) 0.041(4) Uani 0.50 1 d PGU G -1
N26 N -0.0293(4) 0.0082(11) -0.0042(6) 0.040(3) Uani 0.50 1 d PU G -1
N18 N 0.0296(5) 0.1156(11) -0.0043(7) 0.045(4) Uani 0.25 1 d P . 2
N24 N 0.0246(5) -0.1336(12) 0.0198(7) 0.046(4) Uani 0.25 1 d P . 2
Rb1 Rb 0.16716(3) 0.58979(6) 0.07538(3) 0.0458(3) Uani 1 1 d . H .
O1 O 0.20801(17) 0.3906(4) 0.0436(2) 0.0499(15) Uani 1 1 d . . .
C27 C 0.2338(3) 0.4132(7) 0.0159(4) 0.056(2) Uani 1 1 d . . .
H27A H 0.2196 0.4115 -0.0240 0.067 Uiso 1 1 calc R . .
H27B H 0.2547 0.3526 0.0252 0.067 Uiso 1 1 calc R . .
C28 C 0.2511(2) 0.5325(7) 0.0332(4) 0.050(2) Uani 1 1 d . . .
H28A H 0.2651 0.5325 0.0731 0.060 Uiso 1 1 calc R . .
H28B H 0.2704 0.5491 0.0156 0.060 Uiso 1 1 calc R . .
O2 O 0.22223(16) 0.6250(5) 0.0193(2) 0.0461(14) Uani 1 1 d . . .
C29 C 0.2090(2) 0.6564(7) -0.0365(3) 0.0460(19) Uani 1 1 d . . .
H29A H 0.2038 0.5844 -0.0594 0.055 Uiso 1 1 calc R . .
H29B H 0.2290 0.7040 -0.0444 0.055 Uiso 1 1 calc R . .
C30 C 0.1720(2) 0.7268(6) -0.0488(3) 0.0390(17) Uani 1 1 d . . .
H30A H 0.1777 0.7983 -0.0255 0.047 Uiso 1 1 calc R . .
H30B H 0.1631 0.7530 -0.0873 0.047 Uiso 1 1 calc R . .
O3 O 0.14113(15) 0.6620(4) -0.0398(2) 0.0427(13) Uani 1 1 d . . .
C31 C 0.1230(3) 0.5800(7) -0.0819(4) 0.054(2) Uani 1 1 d . . .
H31A H 0.1430 0.5388 -0.0928 0.064 Uiso 1 1 calc R . .
H31B H 0.1049 0.6214 -0.1142 0.064 Uiso 1 1 calc R . .
C32 C 0.1010(3) 0.4926(9) -0.0606(4) 0.059(2) Uani 1 1 d . . .
H32A H 0.0817 0.5356 -0.0490 0.070 Uiso 1 1 calc R . .
H32B H 0.0865 0.4381 -0.0903 0.070 Uiso 1 1 calc R . .
O4 O 0.12636(17) 0.4243(5) -0.0149(2) 0.0493(14) Uani 1 1 d . . .
C33 C 0.1474(3) 0.3342(7) -0.0294(4) 0.059(2) Uani 1 1 d . . .
H33A H 0.1577 0.3638 -0.0571 0.071 Uiso 1 1 calc R . .
H33B H 0.1300 0.2663 -0.0451 0.071 Uiso 1 1 calc R . .
C34 C 0.1799(3) 0.2968(7) 0.0200(4) 0.057(2) Uani 1 1 d . . .
H34A H 0.1691 0.2692 0.0476 0.068 Uiso 1 1 calc R . .
H34B H 0.1936 0.2293 0.0107 0.068 Uiso 1 1 calc R . .
O5 O 0.16335(18) 0.3687(5) 0.1348(2) 0.0543(14) Uani 1 1 d DU . .
C35A C 0.2035(5) 0.3452(14) 0.1750(7) 0.069(4) Uani 0.586(10) 1 d PDU H 1
H35A H 0.2027 0.2700 0.1939 0.083 Uiso 0.586(10) 1 calc PR H 1
H35B H 0.2213 0.3333 0.1544 0.083 Uiso 0.586(10) 1 calc PR H 1
C36A C 0.2210(5) 0.4367(12) 0.2171(7) 0.078(5) Uani 0.586(10) 1 d PDU H 1
H36A H 0.2051 0.4479 0.2404 0.094 Uiso 0.586(10) 1 calc PR H 1
H36B H 0.2479 0.4146 0.2405 0.094 Uiso 0.586(10) 1 calc PR H 1
O6 O 0.22106(16) 0.5399(6) 0.1870(3) 0.0603(16) Uani 1 1 d DU . .
C37A C 0.2240(5) 0.6486(15) 0.2209(7) 0.061(4) Uani 0.586(10) 1 d PDU H 1
H37A H 0.2426 0.6328 0.2582 0.074 Uiso 0.586(10) 1 calc PR H 1
H37B H 0.2350 0.7133 0.2054 0.074 Uiso 0.586(10) 1 calc PR H 1
C38A C 0.1866(4) 0.6894(15) 0.2248(5) 0.066(4) Uani 0.586(10) 1 d PDU H 1
H38A H 0.1751 0.6276 0.2414 0.079 Uiso 0.586(10) 1 calc PR H 1
H38B H 0.1905 0.7619 0.2472 0.079 Uiso 0.586(10) 1 calc PR H 1
O7 O 0.1622(2) 0.7119(5) 0.1712(2) 0.0652(16) Uani 1 1 d DU . .
C39A C 0.1207(4) 0.7176(15) 0.1654(8) 0.075(4) Uani 0.586(10) 1 d PDU H 1
H39A H 0.1188 0.7631 0.1966 0.090 Uiso 0.586(10) 1 calc PR H 1
H39B H 0.1065 0.7628 0.1319 0.090 Uiso 0.586(10) 1 calc PR H 1
C40A C 0.1003(5) 0.6042(15) 0.1627(8) 0.081(5) Uani 0.586(10) 1 d PDU H 1
H40A H 0.1123 0.5589 0.1969 0.097 Uiso 0.586(10) 1 calc PR H 1
H40B H 0.0723 0.6174 0.1568 0.097 Uiso 0.586(10) 1 calc PR H 1
O8 O 0.10448(17) 0.5428(7) 0.1181(3) 0.0745(19) Uani 1 1 d DU . .
C41A C 0.1004(5) 0.4157(14) 0.1200(8) 0.076(4) Uani 0.586(10) 1 d PDU H 1
H41A H 0.0933 0.3855 0.0823 0.091 Uiso 0.586(10) 1 calc PR H 1
H41B H 0.0780 0.3995 0.1317 0.091 Uiso 0.586(10) 1 calc PR H 1
C42A C 0.1340(4) 0.3449(14) 0.1552(7) 0.071(4) Uani 0.586(10) 1 d PDU H 1
H42A H 0.1418 0.3698 0.1938 0.085 Uiso 0.586(10) 1 calc PR H 1
H42B H 0.1276 0.2597 0.1525 0.085 Uiso 0.586(10) 1 calc PR H 1
C35B C 0.1854(6) 0.3517(19) 0.1889(7) 0.052(4) Uani 0.414(10) 1 d PDU H 2
H35C H 0.1907 0.2670 0.1979 0.063 Uiso 0.414(10) 1 calc PR H 2
H35D H 0.1732 0.3878 0.2133 0.063 Uiso 0.414(10) 1 calc PR H 2
C36B C 0.2209(5) 0.4158(14) 0.1902(11) 0.065(5) Uani 0.414(10) 1 d PDU H 2
H36C H 0.2422 0.3931 0.2243 0.079 Uiso 0.414(10) 1 calc PR H 2
H36D H 0.2283 0.3852 0.1597 0.079 Uiso 0.414(10) 1 calc PR H 2
C37B C 0.2200(9) 0.597(2) 0.2324(8) 0.073(5) Uani 0.414(10) 1 d PDU H 2
H37C H 0.2465 0.6127 0.2588 0.087 Uiso 0.414(10) 1 calc PR H 2
H37D H 0.2048 0.5521 0.2506 0.087 Uiso 0.414(10) 1 calc PR H 2
C38B C 0.2002(5) 0.7052(17) 0.2079(9) 0.075(5) Uani 0.414(10) 1 d PDU H 2
H38C H 0.2014 0.7579 0.2385 0.089 Uiso 0.414(10) 1 calc PR H 2
H38D H 0.2168 0.7422 0.1896 0.089 Uiso 0.414(10) 1 calc PR H 2
C39B C 0.1360(6) 0.680(3) 0.1970(9) 0.080(5) Uani 0.414(10) 1 d PDU H 2
H39C H 0.1292 0.7483 0.2156 0.097 Uiso 0.414(10) 1 calc PR H 2
H39D H 0.1465 0.6154 0.2237 0.097 Uiso 0.414(10) 1 calc PR H 2
C40B C 0.1030(6) 0.641(2) 0.1507(10) 0.077(5) Uani 0.414(10) 1 d PDU H 2
H40C H 0.0814 0.6256 0.1644 0.093 Uiso 0.414(10) 1 calc PR H 2
H40D H 0.0947 0.7098 0.1258 0.093 Uiso 0.414(10) 1 calc PR H 2
C41B C 0.1015(7) 0.4409(18) 0.1476(10) 0.068(5) Uani 0.414(10) 1 d PDU H 2
H41C H 0.0740 0.4172 0.1395 0.082 Uiso 0.414(10) 1 calc PR H 2
H41D H 0.1145 0.4522 0.1874 0.082 Uiso 0.414(10) 1 calc PR H 2
C42B C 0.1223(5) 0.3566(18) 0.1263(11) 0.071(5) Uani 0.414(10) 1 d PDU H 2
H42C H 0.1190 0.2783 0.1408 0.085 Uiso 0.414(10) 1 calc PR H 2
H42D H 0.1083 0.3533 0.0863 0.085 Uiso 0.414(10) 1 calc PR H 2
O9 O 0.1688(4) 0.8712(9) 0.0652(5) 0.137(4) Uani 1 1 d . . .
C43 C 0.1376(4) 0.9551(15) 0.0444(7) 0.131(7) Uani 1 1 d . H .
H43A H 0.1119 0.9152 0.0289 0.157 Uiso 1 1 calc R . .
H43B H 0.1415 1.0068 0.0164 0.157 Uiso 1 1 calc R . .
C44 C 0.1408(4) 1.0211(14) 0.0936(7) 0.112(5) Uani 1 1 d . . .
H44A H 0.1255 0.9830 0.1136 0.134 Uiso 1 1 calc R H .
H44B H 0.1317 1.1035 0.0848 0.134 Uiso 1 1 calc R . .
C45 C 0.1838(4) 1.0168(12) 0.1260(5) 0.098(4) Uani 1 1 d . H .
H45A H 0.1955 1.0969 0.1312 0.118 Uiso 1 1 calc R . .
H45B H 0.1890 0.9798 0.1621 0.118 Uiso 1 1 calc R . .
C46 C 0.1986(4) 0.9457(14) 0.0925(8) 0.131(7) Uani 1 1 d . H .
H46A H 0.2059 0.9956 0.0667 0.158 Uiso 1 1 calc R . .
H46B H 0.2218 0.9005 0.1152 0.158 Uiso 1 1 calc R . .
Rb2 Rb 0.0000 0.10259(8) 0.2500 0.0448(3) Uani 1 2 d S . .
O10A O -0.0524(3) -0.0666(9) 0.1662(5) 0.048(2) Uani 0.517(6) 1 d PDU I 1
C47A C -0.0770(4) -0.0321(13) 0.1130(6) 0.055(3) Uani 0.517(6) 1 d PDU I 1
H47A H -0.1020 -0.0760 0.1014 0.066 Uiso 0.517(6) 1 calc PR I 1
H47B H -0.0640 -0.0460 0.0862 0.066 Uiso 0.517(6) 1 calc PR I 1
C48A C -0.0833(5) 0.0916(14) 0.1182(13) 0.055(4) Uani 0.517(6) 1 d PDU I 1
H48A H -0.1005 0.1190 0.0818 0.066 Uiso 0.517(6) 1 calc PR I 1
H48B H -0.0988 0.0980 0.1423 0.066 Uiso 0.517(6) 1 calc PR I 1
O11A O -0.0538(3) 0.1737(8) 0.1368(4) 0.045(2) Uani 0.517(6) 1 d PDU I 1
C49A C -0.0389(4) 0.2045(14) 0.0949(6) 0.050(3) Uani 0.517(6) 1 d PDU I 1
H49A H -0.0399 0.1358 0.0711 0.060 Uiso 0.517(6) 1 calc PR I 1
H49B H -0.0542 0.2700 0.0723 0.060 Uiso 0.517(6) 1 calc PR I 1
C50A C 0.0005(5) 0.2399(16) 0.1233(10) 0.053(4) Uani 0.517(6) 1 d PDU I 1
H50A H 0.0112 0.2642 0.0951 0.064 Uiso 0.517(6) 1 calc PR I 1
H50B H -0.0008 0.3123 0.1438 0.064 Uiso 0.517(6) 1 calc PR I 1
O12A O 0.0282(3) 0.1682(9) 0.1592(5) 0.049(2) Uani 0.517(6) 1 d PDU I 1
C51A C 0.0420(5) 0.0797(12) 0.1309(7) 0.051(4) Uani 0.517(6) 1 d PDU I 1
H51A H 0.0641 0.1098 0.1212 0.062 Uiso 0.517(6) 1 calc PR I 1
H51B H 0.0209 0.0536 0.0973 0.062 Uiso 0.517(6) 1 calc PR I 1
C52A C 0.0544(5) -0.0154(17) 0.1700(9) 0.062(4) Uani 0.517(6) 1 d PDU I 1
H52A H 0.0666 -0.0755 0.1536 0.074 Uiso 0.517(6) 1 calc PR I 1
H52B H 0.0756 0.0169 0.2020 0.074 Uiso 0.517(6) 1 calc PR I 1
O13A O 0.0300(3) -0.0753(9) 0.1899(5) 0.053(3) Uani 0.517(6) 1 d PDU I 1
C53A C 0.0049(4) -0.1551(12) 0.1514(7) 0.056(3) Uani 0.517(6) 1 d PDU I 1
H53A H 0.0174 -0.2336 0.1541 0.067 Uiso 0.517(6) 1 calc PR I 1
H53B H -0.0014 -0.1249 0.1138 0.067 Uiso 0.517(6) 1 calc PR I 1
C54A C -0.0300(5) -0.1625(15) 0.1652(12) 0.058(4) Uani 0.517(6) 1 d PDU I 1
H54A H -0.0475 -0.2197 0.1395 0.069 Uiso 0.517(6) 1 calc PR I 1
H54B H -0.0220 -0.1990 0.2018 0.069 Uiso 0.517(6) 1 calc PR I 1
O10B O -0.0674(3) 0.0146(10) 0.1562(5) 0.054(3) Uani 0.483(6) 1 d PDU I 2
C47B C -0.0858(6) 0.1133(18) 0.1208(12) 0.049(4) Uani 0.483(6) 1 d PDU I 2
H47C H -0.0947 0.1731 0.1415 0.059 Uiso 0.483(6) 1 calc PR I 2
H47D H -0.1088 0.0854 0.0900 0.059 Uiso 0.483(6) 1 calc PR I 2
C48B C -0.0559(4) 0.1671(15) 0.0995(7) 0.054(3) Uani 0.483(6) 1 d PDU I 2
H48C H -0.0472 0.1066 0.0790 0.064 Uiso 0.483(6) 1 calc PR I 2
H48D H -0.0681 0.2325 0.0741 0.064 Uiso 0.483(6) 1 calc PR I 2
O11B O -0.0232(3) 0.2106(9) 0.1429(5) 0.051(3) Uani 0.483(6) 1 d PDU I 2
C49B C 0.0118(5) 0.2397(18) 0.1313(12) 0.054(4) Uani 0.483(6) 1 d PDU I 2
H49C H 0.0282 0.2951 0.1593 0.065 Uiso 0.483(6) 1 calc PR I 2
H49D H 0.0044 0.2787 0.0953 0.065 Uiso 0.483(6) 1 calc PR I 2
C50B C 0.0344(5) 0.1292(15) 0.1315(8) 0.051(4) Uani 0.483(6) 1 d PDU I 2
H50C H 0.0181 0.0750 0.1028 0.061 Uiso 0.483(6) 1 calc PR I 2
H50D H 0.0579 0.1494 0.1228 0.061 Uiso 0.483(6) 1 calc PR I 2
O12B O 0.0461(3) 0.0712(10) 0.1829(5) 0.051(3) Uani 0.483(6) 1 d PDU I 2
C51B C 0.0597(5) -0.0490(14) 0.1845(10) 0.055(4) Uani 0.483(6) 1 d PDU I 2
H51C H 0.0759 -0.0697 0.2225 0.066 Uiso 0.483(6) 1 calc PR I 2
H51D H 0.0764 -0.0552 0.1620 0.066 Uiso 0.483(6) 1 calc PR I 2
C52B C 0.0274(4) -0.1333(14) 0.1643(8) 0.056(3) Uani 0.483(6) 1 d PDU I 2
H52C H 0.0120 -0.1158 0.1257 0.067 Uiso 0.483(6) 1 calc PR I 2
H52D H 0.0379 -0.2143 0.1663 0.067 Uiso 0.483(6) 1 calc PR I 2
O13B O 0.0025(3) -0.1270(9) 0.1956(5) 0.049(3) Uani 0.483(6) 1 d PDU I 2
C53B C -0.0357(5) -0.1784(17) 0.1715(10) 0.046(4) Uani 0.483(6) 1 d PDU I 2
H53C H -0.0458 -0.1997 0.2006 0.055 Uiso 0.483(6) 1 calc PR I 2
H53D H -0.0337 -0.2518 0.1520 0.055 Uiso 0.483(6) 1 calc PR I 2
C54B C -0.0634(5) -0.0958(12) 0.1326(8) 0.055(4) Uani 0.483(6) 1 d PDU I 2
H54C H -0.0545 -0.0810 0.1017 0.066 Uiso 0.483(6) 1 calc PR I 2
H54D H -0.0894 -0.1340 0.1178 0.066 Uiso 0.483(6) 1 calc PR I 2
O14 O 0.0000 0.3639(8) 0.2500 0.090(4) Uani 1 2 d S . .
C55 C 0.0315(3) 0.4367(14) 0.2697(7) 0.101(5) Uani 1 1 d . . .
H55A H 0.0554 0.3986 0.2678 0.121 Uiso 1 1 calc R I .
H55B H 0.0361 0.4599 0.3078 0.121 Uiso 1 1 calc R . .
C56 C 0.0196(9) 0.544(2) 0.2312(13) 0.098(9) Uani 0.50 1 d P I -1
H56A H 0.0265 0.6196 0.2515 0.117 Uiso 0.50 1 calc PR I -1
H56B H 0.0317 0.5415 0.2029 0.117 Uiso 0.50 1 calc PR I -1
C57 C -0.0204(10) 0.528(3) 0.2090(19) 0.17(2) Uani 0.50 1 d P . -1
H57A H -0.0337 0.5998 0.2154 0.206 Uiso 0.50 1 calc PR . -1
H57B H -0.0283 0.5168 0.1691 0.206 Uiso 0.50 1 calc PR . -1
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'
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
C2A C1A C6A 120.0 . .
C1A C2A C3A 120.0 . .
C2A C3A C4A 120.0 . .
C3A C4A C5A 120.0 . .
C4A C5A C6A 120.0 . .
C1A C6A C5A 120.0 . .
C1A C6A N13A 111.0(10) . .
C5A C6A N13A 129.0(10) . .
C8A C7A C12A 120.0 . .
C7A C8A C9A 120.0 . .
C8A C9A C10A 120.0 . .
C9A C10A C11A 120.0 . .
C10A C11A C12A 120.0 . .
C7A C12A C11A 120.0 . .
C7A C12A N13A 112.3(10) . .
C11A C12A N13A 127.6(10) . .
C6A N13A C12A 124.9(12) . .
C2B C1B C6B 120.0 . .
C1B C2B C3B 120.0 . .
C2B C3B C4B 120.0 . .
C3B C4B C5B 120.0 . .
C4B C5B C6B 120.0 . .
C1B C6B C5B 120.0 . .
C1B C6B N13B 122.7(11) . .
C5B C6B N13B 117.3(11) . .
C8B C7B C12B 120.0 . .
C7B C8B C9B 120.0 . .
C8B C9B C10B 120.0 . .
C9B C10B C11B 120.0 . .
C10B C11B C12B 120.0 . .
C7B C12B C11B 120.0 . .
C7B C12B N13B 125.4(11) . .
C11B C12B N13B 114.6(11) . .
C6B N13B C12B 129.0(13) . .
C15 C14 C19 120.0 . .
C14 C15 C16 120.0 . .
C15 C16 C17 120.0 . .
C16 C17 C18 120.0 . .
C17 C18 C19 120.0 . .
C14 C19 C18 120.0 . .
C14 C19 N26 112.7(15) . .
C18 C19 N26 127.2(15) . .
C21 C20 C25 120.0 . .
C20 C21 C22 120.0 . .
C21 C22 C23 120.0 . .
C22 C23 C24 120.0 . .
C23 C24 C25 120.0 . .
C20 C25 C24 120.0 . .
C20 C25 N26 114.7(15) . .
C24 C25 N26 125.3(15) . .
C19 N26 C25 126.4(11) . .
O1 Rb1 O2 57.15(15) . .
O1 Rb1 O3 86.27(15) . .
O1 Rb1 O4 57.39(16) . .
O1 Rb1 O5 68.39(15) . .
O1 Rb1 O6 84.70(17) . .
O1 Rb1 O7 141.79(17) . .
O1 Rb1 O8 120.4(2) . .
O1 Rb1 O9 134.7(2) . .
O2 Rb1 O3 58.26(15) . .
O2 Rb1 O4 85.77(15) . .
O2 Rb1 O5 123.25(15) . .
O2 Rb1 O6 100.87(16) . .
O2 Rb1 O7 129.21(17) . .
O2 Rb1 O8 172.44(17) . .
O2 Rb1 O9 77.6(2) . .
O3 Rb1 O4 57.91(15) . .
O3 Rb1 O5 135.42(14) . .
O3 Rb1 O6 158.75(16) . .
O3 Rb1 O7 130.82(15) . .
O3 Rb1 O8 115.43(16) . .
O3 Rb1 O9 69.3(2) . .
O4 Rb1 O5 77.51(15) . .
O4 Rb1 O6 129.86(17) . .
O4 Rb1 O7 144.55(17) . .
O4 Rb1 O8 87.13(17) . .
O4 Rb1 O9 125.4(2) . .
O5 Rb1 O6 57.19(16) . .
O5 Rb1 O7 85.38(15) . .
O5 Rb1 O8 57.34(19) . .
O5 Rb1 O9 152.4(2) . .
O6 Rb1 O7 57.39(17) . .
O6 Rb1 O8 85.69(17) . .
O6 Rb1 O9 104.4(3) . .
O7 Rb1 O8 57.63(19) . .
O7 Rb1 O9 67.1(2) . .
O8 Rb1 O9 104.6(3) . .
Rb1 O1 C27 120.2(4) . .
Rb1 O1 C34 108.8(5) . .
C27 O1 C34 114.7(6) . .
O1 C27 C28 107.3(7) . .
Rb1 C28 C27 86.7(5) . .
Rb1 C28 O2 48.0(4) . .
C27 C28 O2 112.8(7) . .
Rb1 O2 C28 110.4(5) . .
Rb1 O2 C29 120.8(4) . .
C28 O2 C29 113.4(6) . .
O2 C29 C30 108.0(6) . .
Rb1 C30 C29 84.7(4) . .
Rb1 C30 O3 49.5(3) . .
C29 C30 O3 113.2(6) . .
Rb1 O3 C30 108.8(4) . .
Rb1 O3 C31 120.7(5) . .
C30 O3 C31 112.8(6) . .
O3 C31 C32 107.9(7) . .
Rb1 C32 C31 84.8(5) . .
Rb1 C32 O4 49.8(4) . .
C31 C32 O4 112.8(7) . .
Rb1 O4 C32 108.4(5) . .
Rb1 O4 C33 120.2(5) . .
C32 O4 C33 114.5(7) . .
O4 C33 C34 108.6(7) . .
Rb1 C34 O1 49.5(3) . .
Rb1 C34 C33 85.0(5) . .
O1 C34 C33 113.1(6) . .
Rb1 O5 C35A 107.5(8) . .
Rb1 O5 C42A 123.5(7) . .
Rb1 O5 C35B 122.6(9) . .
Rb1 O5 C42B 103.7(10) . .
C35A O5 C42A 113.2(11) . .
C35A O5 C35B 34.7(9) . .
C35A O5 C42B 143.1(14) . .
C42A O5 C35B 80.0(11) . .
C42A O5 C42B 30.2(10) . .
C35B O5 C42B 110.2(13) . .
Rb1 C35A O5 49.8(6) . .
Rb1 C35A C36A 87.5(9) . .
O5 C35A C36A 117.2(12) . .
C35A C36A O6 104.3(14) . .
Rb1 O6 C36A 125.5(7) . .
Rb1 O6 C37A 108.3(8) . .
Rb1 O6 C36B 103.6(10) . .
Rb1 O6 C37B 123.9(10) . .
C36A O6 C37A 111.2(11) . .
C36A O6 C36B 30.6(11) . .
C36A O6 C37B 84.2(13) . .
C37A O6 C36B 141.7(13) . .
C37A O6 C37B 27.6(11) . .
C36B O6 C37B 114.8(15) . .
Rb1 C37A O6 49.1(6) . .
Rb1 C37A C38A 86.0(9) . .
O6 C37A C38A 114.9(12) . .
C37A C38A O7 105.2(12) . .
Rb1 O7 C38A 124.6(7) . .
Rb1 O7 C39A 107.9(7) . .
Rb1 O7 C38B 102.7(11) . .
Rb1 O7 C39B 123.5(10) . .
C38A O7 C39A 112.2(10) . .
C38A O7 C38B 33.3(11) . .
C38A O7 C39B 76.6(11) . .
C39A O7 C38B 144.9(13) . .
C39A O7 C39B 37.3(11) . .
C38B O7 C39B 109.9(14) . .
Rb1 C39A O7 49.6(5) . .
Rb1 C39A C40A 88.1(9) . .
O7 C39A C40A 116.9(12) . .
C39A C40A O8 105.4(14) . .
Rb1 O8 C40A 123.7(8) . .
Rb1 O8 C41A 107.3(9) . .
Rb1 O8 C40B 106.9(11) . .
Rb1 O8 C41B 125.3(9) . .
C40A O8 C41A 114.6(12) . .
C40A O8 C40B 22.5(14) . .
C40A O8 C41B 84.0(13) . .
C41A O8 C40B 137.1(16) . .
C41A O8 C41B 31.0(10) . .
C40B O8 C41B 106.5(15) . .
Rb1 C41A O8 50.4(7) . .
Rb1 C41A C42A 89.4(9) . .
O8 C41A C42A 119.0(13) . .
O5 C42A C41A 103.8(13) . .
O5 C35B C36B 98.4(15) . .
Rb1 C36B O6 53.8(8) . .
Rb1 C36B C35B 91.9(11) . .
O6 C36B C35B 120.6(16) . .
O6 C37B C38B 100.2(16) . .
Rb1 C38B O7 54.7(8) . .
Rb1 C38B C37B 93.9(12) . .
O7 C38B C37B 125.1(18) . .
O7 C39B C40B 100.6(17) . .
Rb1 C40B O8 51.0(9) . .
Rb1 C40B C39B 89.8(12) . .
O8 C40B C39B 123.1(17) . .
O8 C41B C42B 100.0(16) . .
Rb1 C42B O5 53.4(8) . .
Rb1 C42B C41B 91.8(12) . .
O5 C42B C41B 122.4(16) . .
Rb1 O9 C43 130.8(10) . .
Rb1 O9 C46 127.4(11) . .
C43 O9 C46 99.9(11) . .
O9 C43 C44 101.4(12) . .
C43 C44 C45 103.0(11) . .
C44 C45 C46 102.6(11) . .
O9 C46 C45 105.4(12) . .
O12A Rb2 O13A 57.1(3) . .
O12A Rb2 O13A 151.2(3) . 2
O12A Rb2 O10B 81.0(3) . .
O12A Rb2 O10B 108.8(3) . 2
O12A Rb2 O11B 36.2(3) . .
O12A Rb2 O11B 126.8(3) . 2
O12A Rb2 O12B 25.8(3) . .
O12A Rb2 O12B 164.1(3) . 2
O12A Rb2 O13B 76.0(3) . .
O12A Rb2 O13B 132.2(3) . 2
O12A Rb2 O14 75.7(2) . .
O13A Rb2 O13A 95.5(4) . 2
O13A Rb2 O10B 71.9(3) . .
O13A Rb2 O10B 81.9(3) . 2
O13A Rb2 O10B 81.9(3) 2 .
O13A Rb2 O10B 72.0(3) 2 2
O13A Rb2 O11B 79.0(3) . .
O13A Rb2 O11B 139.2(3) . 2
O13A Rb2 O11B 79.0(3) 2 2
O13A Rb2 O11B 139.2(3) 2 .
O13A Rb2 O12B 35.6(3) . .
O13A Rb2 O12B 130.3(3) . 2
O13A Rb2 O12B 35.6(3) 2 2
O13A Rb2 O12B 130.3(3) 2 .
O13A Rb2 O13B 23.5(3) . .
O13A Rb2 O13B 75.2(3) . 2
O13A Rb2 O13B 75.2(3) 2 .
O13A Rb2 O13B 23.5(3) 2 2
O13A Rb2 O14 132.3(2) . .
O13A Rb2 O14 132.3(2) 2 .
O10B Rb2 O10B 140.8(4) . 2
O10B Rb2 O11B 57.8(3) . .
O10B Rb2 O11B 144.6(3) . 2
O10B Rb2 O11B 57.8(3) 2 2
O10B Rb2 O11B 144.6(3) 2 .
O10B Rb2 O12B 86.9(3) . .
O10B Rb2 O12B 88.3(3) . 2
O10B Rb2 O12B 86.9(3) 2 2
O10B Rb2 O12B 88.3(3) 2 .
O10B Rb2 O13B 57.9(3) . .
O10B Rb2 O13B 87.0(3) 2 .
O10B Rb2 O13B 87.0(3) . 2
O10B Rb2 O13B 57.9(3) 2 2
O10B Rb2 O14 109.6(2) . .
O10B Rb2 O14 109.6(2) 2 .
O11B Rb2 O11B 130.2(4) . 2
O11B Rb2 O12B 59.3(3) . .
O11B Rb2 O12B 59.3(3) 2 2
O11B Rb2 O12B 127.9(3) 2 .
O11B Rb2 O12B 127.9(3) . 2
O11B Rb2 O13B 87.2(3) . .
O11B Rb2 O13B 141.5(3) 2 .
O11B Rb2 O13B 87.2(3) 2 2
O11B Rb2 O13B 141.5(3) . 2
O11B Rb2 O14 65.1(2) . .
O11B Rb2 O14 65.1(2) 2 .
O12B Rb2 O12B 165.7(4) . 2
O12B Rb2 O13B 58.1(3) . .
O12B Rb2 O13B 108.2(3) 2 .
O12B Rb2 O13B 58.1(3) 2 2
O12B Rb2 O13B 108.2(3) . 2
O12B Rb2 O14 97.1(2) . .
O12B Rb2 O14 97.1(2) 2 .
O13B Rb2 O13B 58.7(4) . 2
O13B Rb2 O14 150.6(2) . .
O13B Rb2 O14 150.6(2) 2 .
Rb2 O10A C47A 123.8(8) . .
Rb2 O10A C54A 106.6(11) . .
C47A O10A C54A 111.9(16) . .
O10A C47A C48A 104.0(15) . .
Rb2 C48A C47A 90.9(11) . .
Rb2 C48A O11A 50.6(10) . .
C47A C48A O11A 124.1(14) . .
Rb2 O11A C48A 108.9(12) . .
Rb2 O11A C49A 121.7(8) . .
C48A O11A C49A 110.9(16) . .
O11A C49A C50A 104.8(15) . .
Rb2 C50A C49A 91.5(11) . .
Rb2 C50A O12A 51.1(9) . .
C49A C50A O12A 123.7(14) . .
Rb2 O12A C50A 108.1(11) . .
Rb2 O12A C51A 121.1(8) . .
C50A O12A C51A 111.6(15) . .
O12A C51A C52A 103.5(15) . .
Rb2 C52A C51A 92.1(11) . .
Rb2 C52A O13A 52.6(9) . .
C51A C52A O13A 123.9(14) . .
Rb2 O13A C52A 106.2(11) . .
Rb2 O13A C53A 122.5(8) . .
C52A O13A C53A 112.8(15) . .
O13A C53A C54A 105.2(15) . .
Rb2 C54A O10A 52.4(10) . .
Rb2 C54A C53A 90.2(11) . .
O10A C54A C53A 123.3(14) . .
Rb2 O10B C47B 109.4(12) . .
Rb2 O10B C54B 118.2(9) . .
C47B O10B C54B 119.4(16) . .
Rb2 C47B O10B 48.9(10) . .
Rb2 C47B C48B 82.1(11) . .
O10B C47B C48B 108.1(14) . .
C47B C48B O11B 111.0(17) . .
Rb2 O11B C48B 120.4(9) . .
Rb2 O11B C49B 108.7(11) . .
C48B O11B C49B 117.9(15) . .
Rb2 C49B O11B 49.1(9) . .
Rb2 C49B C50B 82.8(12) . .
O11B C49B C50B 109.7(14) . .
C49B C50B O12B 111.5(17) . .
Rb2 O12B C50B 118.8(9) . .
Rb2 O12B C51B 111.8(11) . .
C50B O12B C51B 116.5(15) . .
Rb2 C51B O12B 46.6(9) . .
Rb2 C51B C52B 86.2(11) . .
O12B C51B C52B 112.0(13) . .
C51B C52B O13B 111.0(16) . .
Rb2 O13B C52B 116.9(9) . .
Rb2 O13B C53B 111.9(11) . .
C52B O13B C53B 116.5(15) . .
O13B C53B C54B 111.7(13) . .
O10B C54B C53B 113.8(17) . .
Rb2 O14 C55 127.2(6) . .
Rb2 O14 C55 127.2(7) . 2
C55 O14 C55 105.5(13) . 2
O14 C55 C56 103.0(13) . .
O14 C55 C57 107.0(19) . 2
C56 C55 C57 66(2) . 2
C55 C56 C57 100.6(19) . .
C55 C57 C56 111(2) 2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1A C2A 1.390 .
C1A C6A 1.390 .
C2A C3A 1.390 .
C3A C4A 1.390 .
C4A C5A 1.390 .
C5A C6A 1.390 .
C6A N13A 1.381(14) .
C7A C8A 1.390 .
C7A C12A 1.390 .
C8A C9A 1.390 .
C9A C10A 1.390 .
C10A C11A 1.390 .
C11A C12A 1.390 .
C12A N13A 1.367(15) .
C1B C2B 1.390 .
C1B C6B 1.390 .
C2B C3B 1.390 .
C3B C4B 1.390 .
C4B C5B 1.390 .
C5B C6B 1.390 .
C6B N13B 1.335(16) .
C7B C8B 1.390 .
C7B C12B 1.390 .
C8B C9B 1.390 .
C9B C10B 1.390 .
C10B C11B 1.390 .
C11B C12B 1.390 .
C12B N13B 1.404(15) .
C14 C15 1.390 .
C14 C19 1.390 .
C15 C16 1.390 .
C16 C17 1.390 .
C17 C18 1.390 .
C18 C19 1.390 .
C19 N26 1.375(16) .
C20 C21 1.390 .
C20 C25 1.390 .
C21 C22 1.390 .
C22 C23 1.390 .
C23 C24 1.390 .
C24 C25 1.390 .
C25 N26 1.367(16) .
Rb1 O1 2.983(5) .
Rb1 O2 2.912(6) .
Rb1 O3 2.944(5) .
Rb1 O4 2.974(6) .
Rb1 O5 2.977(5) .
Rb1 O6 2.949(6) .
Rb1 O7 2.929(6) .
Rb1 O8 2.935(7) .
Rb1 O9 3.199(10) .
O1 C27 1.404(11) .
O1 C34 1.454(10) .
C27 C28 1.492(11) .
C28 O2 1.440(9) .
O2 C29 1.414(9) .
C29 C30 1.502(10) .
C30 O3 1.435(8) .
O3 C31 1.414(9) .
C31 C32 1.503(12) .
C32 O4 1.451(10) .
O4 C33 1.408(10) .
C33 C34 1.479(13) .
O5 C35A 1.500(14) .
O5 C42A 1.385(14) .
O5 C35B 1.375(16) .
O5 C42B 1.444(16) .
C35A C36A 1.483(18) .
C36A O6 1.411(15) .
O6 C37A 1.500(15) .
O6 C36B 1.407(16) .
O6 C37B 1.367(18) .
C37A C38A 1.484(17) .
C38A O7 1.397(13) .
O7 C39A 1.475(14) .
O7 C38B 1.384(16) .
O7 C39B 1.405(18) .
C39A C40A 1.474(18) .
C40A O8 1.415(16) .
O8 C41A 1.449(16) .
O8 C40B 1.418(17) .
O8 C41B 1.414(18) .
C41A C42A 1.485(18) .
C35B C36B 1.48(2) .
C37B C38B 1.45(2) .
C39B C40B 1.45(2) .
C41B C42B 1.45(2) .
O9 C43 1.436(17) .
O9 C46 1.364(16) .
C43 C44 1.460(19) .
C44 C45 1.502(18) .
C45 C46 1.430(19) .
Rb2 O12A 3.005(11) .
Rb2 O13A 2.993(11) .
Rb2 O13A 2.993(11) 2
Rb2 O10B 2.972(12) .
Rb2 O10B 2.972(12) 2
Rb2 O11B 2.902(11) .
Rb2 O11B 2.902(11) 2
Rb2 O12B 2.857(12) .
Rb2 O12B 2.857(12) 2
Rb2 O13B 2.982(10) .
Rb2 O13B 2.982(10) 2
Rb2 O14 2.958(9) .
O10A C47A 1.423(16) .
O10A C54A 1.366(17) .
C47A C48A 1.433(19) .
C48A O11A 1.377(17) .
O11A C49A 1.430(15) .
C49A C50A 1.425(18) .
C50A O12A 1.378(16) .
O12A C51A 1.439(15) .
C51A C52A 1.443(18) .
C52A O13A 1.364(17) .
O13A C53A 1.422(15) .
C53A C54A 1.448(19) .
O10B C47B 1.456(19) .
O10B C54B 1.424(16) .
C47B C48B 1.52(2) .
C48B O11B 1.417(17) .
O11B C49B 1.452(18) .
C49B C50B 1.50(2) .
C50B O12B 1.423(17) .
O12B C51B 1.446(17) .
C51B C52B 1.47(2) .
C52B O13B 1.424(17) .
O13B C53B 1.437(18) .
C53B C54B 1.49(2) .
O14 C55 1.362(14) .
O14 C55 1.362(14) 2
C55 C56 1.54(3) .
C55 C57 1.31(3) 2
C56 C57 1.38(3) .
C57 C55 1.31(3) 2
