#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:11:53 +0100 (vie 25 de mar de 2016) $
#$Revision: 180064 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/10/7051090.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_7051090
loop_
_publ_author_name
'Grepioni, Fabrizia'
'Gladiali, Serafino'
'Scaccianoce, Laura'
'Ribeiro, Paulinha'
'Braga, Dario'
_publ_section_title
;
 Crystal engineering of chiral superstructures based on
 (R)-(+)-1,1'-bi-2-naphthol and the alkali derivatives of racemic
 (R,S)-1,1'-bi-2-naphthol
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              690
_journal_paper_doi               10.1039/b009665m
_journal_volume                  25
_journal_year                    2001
_chemical_formula_sum            'C40 H27 O4 Rb'
_chemical_formula_weight         657.09
_chemical_name_systematic
; 
? 
;
_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                90.000(10)
_cell_angle_beta                 112.600(10)
_cell_angle_gamma                100.030(10)
_cell_formula_units_Z            2
_cell_length_a                   10.6820(10)
_cell_length_b                   12.2140(10)
_cell_length_c                   12.6680(10)
_cell_measurement_reflns_used    12
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      10
_cell_volume                     1498.5(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius CAD4'
_diffrn_measurement_method       'ω/2θ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0423
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4373
_diffrn_reflns_theta_full        22.98
_diffrn_reflns_theta_max         22.98
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    1.696
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.695
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         4153
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1121
_refine_ls_R_factor_gt           0.0657
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1039P)²+3.8108P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1712
_refine_ls_wR_factor_ref         0.1998
_reflns_number_gt                2703
_reflns_number_total             4153
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b009665m.txt
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Psi-scan' changed to
'psi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1498.5(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7051090
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 0.00697(9) 0.24687(6) 0.15917(8) 0.0792(4) Uani 1 1 d . . .
O1 O -0.0897(4) 0.5905(3) 0.1363(3) 0.0416(10) Uani 1 1 d . . .
C1 C 0.2012(3) 0.59015(19) 0.2298(2) 0.0332(13) Uani 1 1 d G . .
C2 C 0.1927(3) 0.5489(2) 0.1245(2) 0.0388(14) Uani 1 1 d G . .
C3 C 0.2770(3) 0.6049(2) 0.0734(2) 0.0460(16) Uani 1 1 d G . .
H3 H 0.2713 0.5773 0.0029 0.055 Uiso 1 1 calc R . .
C4 C 0.3699(3) 0.7021(2) 0.1276(2) 0.0480(16) Uani 1 1 d G . .
H4 H 0.4263 0.7396 0.0934 0.058 Uiso 1 1 calc R . .
C5 C 0.3784(2) 0.74337(17) 0.23289(19) 0.0398(14) Uani 1 1 d G . .
C6 C 0.2941(2) 0.68739(16) 0.28399(18) 0.0326(13) Uani 1 1 d G . .
C7 C 0.3026(3) 0.7286(2) 0.3893(2) 0.0413(15) Uani 1 1 d G . .
H7 H 0.2462 0.6912 0.4235 0.050 Uiso 1 1 calc R . .
C8 C 0.3955(3) 0.8258(2) 0.4435(2) 0.0499(17) Uani 1 1 d G . .
H8 H 0.4012 0.8534 0.5140 0.060 Uiso 1 1 calc R . .
C9 C 0.4798(3) 0.8818(2) 0.3924(3) 0.0573(19) Uani 1 1 d G . .
H9 H 0.5420 0.9469 0.4287 0.069 Uiso 1 1 calc R . .
C10 C 0.4713(3) 0.8406(2) 0.2871(3) 0.0510(17) Uani 1 1 d G . .
H10 H 0.5277 0.8781 0.2529 0.061 Uiso 1 1 calc R . .
O2 O 0.1131(4) 0.4472(3) 0.0771(3) 0.0471(11) Uani 1 1 d . . .
H200 H 0.1076 0.4250 0.0037 0.050 Uiso 1 1 d . . .
C11 C 0.1031(3) 0.5227(2) 0.2799(2) 0.0335(13) Uani 1 1 d G . .
C12 C -0.0354(3) 0.5307(2) 0.2285(2) 0.0372(14) Uani 1 1 d G . .
C13 C -0.1302(2) 0.4720(3) 0.2683(3) 0.0474(16) Uani 1 1 d G . .
H13 H -0.2229 0.4774 0.2339 0.057 Uiso 1 1 calc R . .
C14 C -0.0865(2) 0.4053(3) 0.3594(3) 0.0550(18) Uani 1 1 d G . .
H14 H -0.1499 0.3661 0.3860 0.066 Uiso 1 1 calc R . .
C15 C 0.0520(3) 0.3973(2) 0.4107(2) 0.0430(15) Uani 1 1 d G . .
C16 C 0.1468(2) 0.45600(18) 0.37097(19) 0.0363(14) Uani 1 1 d G . .
C17 C 0.2853(2) 0.4480(3) 0.4223(3) 0.0464(16) Uani 1 1 d G . .
H17 H 0.3487 0.4873 0.3957 0.056 Uiso 1 1 calc R . .
C18 C 0.3290(3) 0.3813(3) 0.5134(3) 0.0612(19) Uani 1 1 d G . .
H18 H 0.4217 0.3760 0.5478 0.073 Uiso 1 1 calc R . .
C19 C 0.2342(4) 0.3226(3) 0.5532(3) 0.070(2) Uani 1 1 d G . .
H19 H 0.2635 0.2780 0.6142 0.084 Uiso 1 1 calc R . .
C20 C 0.0957(3) 0.3306(3) 0.5019(3) 0.064(2) Uani 1 1 d G . .
H20 H 0.0323 0.2914 0.5285 0.077 Uiso 1 1 calc R . .
O3 O 0.1134(4) -0.0855(3) 0.0252(3) 0.0440(10) Uani 1 1 d . . .
H300 H -0.0548 0.1387 -0.0558 0.050 Uiso 1 1 d . . .
C21 C 0.2293(3) 0.1020(2) 0.0283(2) 0.0392(14) Uani 1 1 d G . .
C22 C 0.1854(3) 0.01427(19) 0.0835(3) 0.0392(14) Uani 1 1 d G . .
C23 C 0.2242(3) 0.0243(2) 0.2016(3) 0.0483(16) Uani 1 1 d G . .
H23 H 0.1949 -0.0344 0.2385 0.058 Uiso 1 1 calc R . .
C24 C 0.3069(3) 0.1221(2) 0.2646(2) 0.0508(17) Uani 1 1 d G . .
H24 H 0.3328 0.1288 0.3436 0.061 Uiso 1 1 calc R . .
C25 C 0.3507(2) 0.20974(19) 0.20938(18) 0.0421(15) Uani 1 1 d G . .
C26 C 0.3119(2) 0.19970(18) 0.09124(18) 0.0381(14) Uani 1 1 d G . .
C27 C 0.3557(3) 0.2874(2) 0.0361(2) 0.0449(15) Uani 1 1 d G . .
H27 H 0.3298 0.2807 -0.0430 0.054 Uiso 1 1 calc R . .
C28 C 0.4384(4) 0.3851(2) 0.0990(3) 0.0557(18) Uani 1 1 d G . .
H28 H 0.4677 0.4438 0.0621 0.067 Uiso 1 1 calc R . .
C29 C 0.4772(3) 0.3952(2) 0.2171(3) 0.061(2) Uani 1 1 d G . .
H29 H 0.5325 0.4606 0.2593 0.073 Uiso 1 1 calc R . .
C30 C 0.4333(3) 0.3075(2) 0.2723(2) 0.0531(17) Uani 1 1 d G . .
H30 H 0.4593 0.3142 0.3514 0.064 Uiso 1 1 calc R . .
O4 O 0.0228(4) 0.2136(3) -0.1192(3) 0.0424(10) Uani 1 1 d . . .
H400 H -0.0348 0.6993 0.1401 0.050 Uiso 1 1 d . . .
C31 C 0.1767(3) 0.0845(2) -0.1037(2) 0.0357(14) Uani 1 1 d G . .
C32 C 0.0837(3) 0.1498(2) -0.1672(3) 0.0376(14) Uani 1 1 d G . .
C33 C 0.0369(3) 0.1430(2) -0.2861(3) 0.0466(16) Uani 1 1 d G . .
H33 H -0.0253 0.1866 -0.3286 0.056 Uiso 1 1 calc R . .
C34 C 0.0832(3) 0.0708(3) -0.34152(19) 0.0489(16) Uani 1 1 d G . .
H34 H 0.0519 0.0662 -0.4211 0.059 Uiso 1 1 calc R . .
C35 C 0.1762(2) 0.00556(19) -0.27805(18) 0.0422(15) Uani 1 1 d G . .
C36 C 0.2230(2) 0.01241(17) -0.15916(18) 0.0350(14) Uani 1 1 d G . .
C37 C 0.3161(3) -0.0529(3) -0.0957(2) 0.0466(16) Uani 1 1 d G . .
H37 H 0.3474 -0.0483 -0.0161 0.056 Uiso 1 1 calc R . .
C38 C 0.3624(3) -0.1250(3) -0.1511(3) 0.0570(18) Uani 1 1 d G . .
H38 H 0.4246 -0.1687 -0.1086 0.068 Uiso 1 1 calc R . .
C39 C 0.3156(4) -0.1319(3) -0.2700(3) 0.0609(19) Uani 1 1 d G . .
H39 H 0.3466 -0.1801 -0.3071 0.073 Uiso 1 1 calc R . .
C40 C 0.2225(4) -0.0666(3) -0.3335(2) 0.0544(17) Uani 1 1 d G . .
H40 H 0.1912 -0.0712 -0.4130 0.065 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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_
_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
_geom_angle_publ_flag
O3 Rb1 O2 107.45(11) 2 . ?
O3 Rb1 C16 176.24(9) 2 . ?
O2 Rb1 C16 69.41(9) . . ?
O3 Rb1 C15 158.39(9) 2 . ?
O2 Rb1 C15 90.21(9) . . ?
C16 Rb1 C15 23.2 . . ?
O3 Rb1 C11 153.11(9) 2 . ?
O2 Rb1 C11 50.30(8) . . ?
C16 Rb1 C11 23.1 . . ?
C15 Rb1 C11 40.1 . . ?
O3 Rb1 C24 89.66(10) 2 . ?
O2 Rb1 C24 100.37(10) . . ?
C16 Rb1 C24 92.95(6) . . ?
C15 Rb1 C24 99.52(6) . . ?
C11 Rb1 C24 107.72(7) . . ?
O3 Rb1 C25 93.12(9) 2 . ?
O2 Rb1 C25 78.24(10) . . ?
C16 Rb1 C25 88.28(6) . . ?
C15 Rb1 C25 102.83(6) . . ?
C11 Rb1 C25 95.77(6) . . ?
C24 Rb1 C25 22.4 . . ?
O3 Rb1 O4 44.65(10) 2 . ?
O2 Rb1 O4 64.58(10) . . ?
C16 Rb1 O4 132.85(8) . . ?
C15 Rb1 O4 154.79(7) . . ?
C11 Rb1 O4 114.74(7) . . ?
C24 Rb1 O4 85.66(7) . . ?
C25 Rb1 O4 73.13(7) . . ?
O3 Rb1 C37 55.28(14) 2 2 ?
O2 Rb1 C37 139.60(18) . 2 ?
C16 Rb1 C37 125.66(12) . 2 ?
C15 Rb1 C37 103.17(13) . 2 ?
C11 Rb1 C37 128.64(12) . 2 ?
C24 Rb1 C37 114.33(14) . 2 ?
C25 Rb1 C37 132.99(13) . 2 ?
O4 Rb1 C37 96.91(15) . 2 ?
O3 Rb1 C36 56.42(15) 2 2 ?
O2 Rb1 C36 159.28(19) . 2 ?
C16 Rb1 C36 126.06(13) . 2 ?
C15 Rb1 C36 103.28(13) . 2 ?
C11 Rb1 C36 139.38(10) . 2 ?
C24 Rb1 C36 92.93(14) . 2 ?
C25 Rb1 C36 113.14(13) . 2 ?
O4 Rb1 C36 101.05(14) . 2 ?
C37 Rb1 C36 21.99(6) 2 2 ?
O3 Rb1 C14 140.50(10) 2 . ?
O2 Rb1 C14 92.65(9) . . ?
C16 Rb1 C14 39.3 . . ?
C15 Rb1 C14 22.0 . . ?
C11 Rb1 C14 45.1 . . ?
C24 Rb1 C14 120.39(6) . . ?
C25 Rb1 C14 124.67(6) . . ?
O4 Rb1 C14 149.15(8) . . ?
C37 Rb1 C14 87.34(12) 2 . ?
C36 Rb1 C14 94.24(10) 2 . ?
O3 Rb1 C12 137.42(9) 2 . ?
O2 Rb1 C12 55.95(9) . . ?
C16 Rb1 C12 39.2 . . ?
C15 Rb1 C12 45.1 . . ?
C11 Rb1 C12 21.9 . . ?
C24 Rb1 C12 129.52(7) . . ?
C25 Rb1 C12 116.98(6) . . ?
O4 Rb1 C12 113.57(7) . . ?
C37 Rb1 C12 109.17(12) 2 . ?
C36 Rb1 C12 125.02(10) 2 . ?
C14 Rb1 C12 37.8 . . ?
O3 Rb1 H200 91.4 2 . ?
O2 Rb1 H200 16.3 . . ?
C16 Rb1 H200 85.6 . . ?
C15 Rb1 H200 106.5 . . ?
C11 Rb1 H200 66.5 . . ?
C24 Rb1 H200 97.7 . . ?
C25 Rb1 H200 75.5 . . ?
O4 Rb1 H200 48.3 . . ?
C37 Rb1 H200 131.4 2 . ?
C36 Rb1 H200 146.1 2 . ?
C14 Rb1 H200 107.6 . . ?
C12 Rb1 H200 70.0 . . ?
O3 Rb1 H300 20.7 2 . ?
O2 Rb1 H300 87.8 . . ?
C16 Rb1 H300 156.8 . . ?
C15 Rb1 H300 173.4 . . ?
C11 Rb1 H300 136.9 . . ?
C24 Rb1 H300 87.1 . . ?
C25 Rb1 H300 82.9 . . ?
O4 Rb1 H300 24.0 . . ?
C37 Rb1 H300 74.6 2 . ?
C36 Rb1 H300 77.0 2 . ?
C14 Rb1 H300 151.9 . . ?
C12 Rb1 H300 129.3 . . ?
H200 Rb1 H300 71.5 . . ?
C12 O1 H400 119.6 . . ?
C2 C1 C6 120.0 . . ?
C2 C1 C11 116.41(17) . . ?
C6 C1 C11 123.59(17) . . ?
O2 C2 C1 120.1(2) . . ?
O2 C2 C3 119.5(2) . . ?
C1 C2 C3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 C10 120.0 . . ?
C6 C5 C10 120.0 . . ?
C7 C6 C5 120.0 . . ?
C7 C6 C1 120.0 . . ?
C5 C6 C1 120.0 . . ?
C6 C7 C8 120.0 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C9 C8 C7 120.0 . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 120.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 C5 120.0 . . ?
C9 C10 H10 120.0 . . ?
C5 C10 H10 120.0 . . ?
C2 O2 Rb1 136.4(3) . . ?
C2 O2 H200 116.4 . . ?
Rb1 O2 H200 104.8 . . ?
C12 C11 C16 120.0 . . ?
C12 C11 C1 116.59(18) . . ?
C16 C11 C1 123.41(18) . . ?
C12 C11 Rb1 87.56(9) . . ?
C16 C11 Rb1 73.84(8) . . ?
C1 C11 Rb1 108.86(17) . . ?
O1 C12 C11 124.6(2) . . ?
O1 C12 C13 115.3(2) . . ?
C11 C12 C13 120.0 . . ?
O1 C12 Rb1 115.3(2) . . ?
C11 C12 Rb1 70.52(8) . . ?
C13 C12 Rb1 83.34(11) . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 Rb1 70.48(8) . . ?
C13 C14 Rb1 83.62(8) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
Rb1 C14 H14 116.4 . . ?
C14 C15 C16 120.0 . . ?
C14 C15 C20 120.0 . . ?
C16 C15 C20 120.0 . . ?
C14 C15 Rb1 87.56(9) . . ?
C16 C15 Rb1 74.12(11) . . ?
C20 C15 Rb1 108.43(8) . . ?
C17 C16 C15 120.0 . . ?
C17 C16 C11 120.0 . . ?
C15 C16 C11 120.0 . . ?
C17 C16 Rb1 104.39(9) . . ?
C15 C16 Rb1 82.71(12) . . ?
C11 C16 Rb1 83.02(9) . . ?
C16 C17 C18 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C19 120.0 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C15 120.0 . . ?
C19 C20 H20 120.0 . . ?
C15 C20 H20 120.0 . . ?
C22 O3 Rb1 157.7(3) . 2 ?
C22 C21 C26 120.0 . . ?
C22 C21 C31 116.24(18) . . ?
C26 C21 C31 123.73(18) . . ?
O3 C22 C23 118.7(2) . . ?
O3 C22 C21 121.1(2) . . ?
C23 C22 C21 120.0 . . ?
C22 C23 C24 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 Rb1 79.34(8) . . ?
C23 C24 Rb1 87.62(8) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
Rb1 C24 H24 103.1 . . ?
C26 C25 C24 120.0 . . ?
C26 C25 C30 120.0 . . ?
C24 C25 C30 120.0 . . ?
C26 C25 Rb1 88.17(11) . . ?
C24 C25 Rb1 78.28(9) . . ?
C30 C25 Rb1 103.59(8) . . ?
C27 C26 C25 120.0 . . ?
C27 C26 C21 120.0 . . ?
C25 C26 C21 120.0 . . ?
C26 C27 C28 120.0 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C30 C29 C28 120.0 . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C25 120.0 . . ?
C29 C30 H30 120.0 . . ?
C25 C30 H30 120.0 . . ?
C32 O4 Rb1 135.8(2) . . ?
C32 C31 C36 120.0 . . ?
C32 C31 C21 116.56(18) . . ?
C36 C31 C21 123.36(18) . . ?
O4 C32 C33 116.8(2) . . ?
O4 C32 C31 122.9(2) . . ?
C33 C32 C31 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 120.0 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C36 C35 C34 120.0 . . ?
C36 C35 C40 120.0 . . ?
C34 C35 C40 120.0 . . ?
C37 C36 C35 120.0 . . ?
C37 C36 C31 120.0 . . ?
C35 C36 C31 120.0 . . ?
C37 C36 Rb1 78.08(9) . 2 ?
C35 C36 Rb1 92.71(11) . 2 ?
C31 C36 Rb1 99.16(8) . 2 ?
C36 C37 C38 120.0 . . ?
C36 C37 Rb1 79.93(8) . 2 ?
C38 C37 Rb1 91.79(9) . 2 ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
Rb1 C37 H37 98.3 2 . ?
C37 C38 C39 120.0 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C40 C39 C38 120.0 . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C40 C35 120.0 . . ?
C39 C40 H40 120.0 . . ?
C35 C40 H40 120.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rb1 O3 2.793(4) 2 ?
Rb1 O2 2.880(4) . ?
Rb1 C16 3.398(2) . ?
Rb1 C15 3.504(3) . ?
Rb1 C11 3.511(3) . ?
Rb1 C24 3.575(4) . ?
Rb1 C25 3.588(3) . ?
Rb1 O4 3.620(4) . ?
Rb1 C37 3.632(10) 2 ?
Rb1 C36 3.654(10) 2 ?
Rb1 C14 3.714(4) . ?
Rb1 C12 3.721(3) . ?
Rb1 H200 3.2527 . ?
Rb1 H300 2.8129 . ?
O1 C12 1.365(4) . ?
O1 H400 1.3480 . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C1 C11 1.546(3) . ?
C2 O2 1.366(4) . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C3 H3 0.9300 . ?
C4 C5 1.3900 . ?
C4 H4 0.9300 . ?
C5 C6 1.3900 . ?
C5 C10 1.3900 . ?
C6 C7 1.3900 . ?
C7 C8 1.3900 . ?
C7 H7 0.9300 . ?
C8 C9 1.3900 . ?
C8 H8 0.9300 . ?
C9 C10 1.3900 . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
O2 H200 0.9455 . ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C12 C13 1.3900 . ?
C13 C14 1.3900 . ?
C13 H13 0.9300 . ?
C14 C15 1.3900 . ?
C14 H14 0.9300 . ?
C15 C16 1.3900 . ?
C15 C20 1.3900 . ?
C16 C17 1.3900 . ?
C17 C18 1.3900 . ?
C17 H17 0.9300 . ?
C18 C19 1.3900 . ?
C18 H18 0.9300 . ?
C19 C20 1.3900 . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
O3 C22 1.364(4) . ?
O3 Rb1 2.793(4) 2 ?
C21 C22 1.3900 . ?
C21 C26 1.3900 . ?
C21 C31 1.547(3) . ?
C22 C23 1.3900 . ?
C23 C24 1.3900 . ?
C23 H23 0.9300 . ?
C24 C25 1.3900 . ?
C24 H24 0.9300 . ?
C25 C26 1.3900 . ?
C25 C30 1.3900 . ?
C26 C27 1.3900 . ?
C27 C28 1.3900 . ?
C27 H27 0.9300 . ?
C28 C29 1.3900 . ?
C28 H28 0.9300 . ?
C29 C30 1.3900 . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
O4 C32 1.371(4) . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C32 C33 1.3900 . ?
C33 C34 1.3900 . ?
C33 H33 0.9300 . ?
C34 C35 1.3900 . ?
C34 H34 0.9300 . ?
C35 C36 1.3900 . ?
C35 C40 1.3900 . ?
C36 C37 1.3900 . ?
C36 Rb1 3.654(2) 2 ?
C37 C38 1.3900 . ?
C37 Rb1 3.632(4) 2 ?
C37 H37 0.9300 . ?
C38 C39 1.3900 . ?
C38 H38 0.9300 . ?
C39 C40 1.3900 . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
