#------------------------------------------------------------------------------
#$Date: 2022-02-23 12:09:43 +0200 (Wed, 23 Feb 2022) $
#$Revision: 273129 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/16/4311605.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_4311605
loop_
_publ_author_name
'Scott D. Bunge'
'Timothy J. Boyle'
'Harry D. Pratt'
'Todd M. Alam'
'Mark A. Rodriguez'
_publ_section_title
;
 Synthesis and Characterization of a Series of Rubidium Alkoxides and
 Rubidium-Titanium Double Alkoxides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6035
_journal_page_last               6041
_journal_paper_doi               10.1021/ic049325x
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C39 H67 O7 Rb Ti'
_chemical_formula_weight         781.25
_chemical_name_common            '(8) [Ti2Rb2(ONep)6(DMP)4]inf*THF'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.688(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.986(4)
_cell_length_b                   13.874(4)
_cell_length_c                   20.684(6)
_cell_measurement_temperature    178(2)
_cell_volume                     3930(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      178(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0905
_diffrn_reflns_av_sigmaI/netI    0.1189
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15487
_diffrn_reflns_theta_full        23.36
_diffrn_reflns_theta_max         23.36
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    1.494
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_refine_diff_density_max         3.332
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         5548
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1446
_refine_ls_R_factor_gt           0.1102
_refine_ls_shift/su_max          0.549
_refine_ls_shift/su_mean         0.019
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1812P)²+4.7849P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2660
_refine_ls_wR_factor_ref         0.2880
_reflns_number_gt                3896
_reflns_number_total             5548
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049325xsi20040709_105139_6.cif
_cod_data_source_block           hdp006s
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

2022-02-22
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C78 H134 O14 Rb2 Ti2'
_cod_original_formula_weight         1562.59
_cod_original_formula_units_Z            2
_cod_original_cell_volume        3930.4(19)
_cod_database_code               4311605
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti -0.15138(11) 1.08257(11) 0.23053(8) 0.0192(5) Uani 1 1 d . . .
Rb1 Rb -0.04251(6) 0.85685(6) 0.24300(5) 0.0286(4) Uani 1 1 d . . .
O1 O -0.0081(4) 1.0632(4) 0.2501(3) 0.0237(14) Uani 1 1 d . . .
O2 O -0.1560(4) 1.0071(5) 0.1564(3) 0.0247(15) Uani 1 1 d . . .
O3 O -0.1553(4) 1.0045(4) 0.3013(3) 0.0247(15) Uani 1 1 d . . .
O4 O 0.1141(4) 0.7185(4) 0.2632(3) 0.0275(16) Uani 1 1 d . . .
O5 O -0.2789(4) 1.1125(5) 0.2137(3) 0.0290(16) Uani 1 1 d . . .
C1 C -0.0740(6) 0.6141(6) 0.2381(4) 0.018(2) Uiso 1 1 d . . .
C2 C -0.1175(7) 0.6378(7) 0.2918(5) 0.028(2) Uani 1 1 d . . .
C3 C -0.2034(6) 0.6926(7) 0.2788(6) 0.032(2) Uani 1 1 d . . .
H3 H -0.2308 0.7133 0.3149 0.038 Uiso 1 1 calc R . .
C4 C -0.2496(6) 0.7175(8) 0.2158(5) 0.033(3) Uani 1 1 d . . .
H4 H -0.3098 0.7516 0.2079 0.040 Uiso 1 1 calc R . .
C5 C -0.2055(6) 0.6913(7) 0.1644(5) 0.031(3) Uani 1 1 d . . .
H5 H -0.2352 0.7098 0.1207 0.038 Uiso 1 1 calc R . .
C6 C -0.1185(7) 0.6385(7) 0.1745(5) 0.030(2) Uani 1 1 d . . .
C7 C -0.0747(7) 0.6091(8) 0.1180(5) 0.036(3) Uani 1 1 d . . .
H7A H -0.0191 0.6510 0.1157 0.054 Uiso 1 1 calc R . .
H7B H -0.1237 0.6147 0.0770 0.054 Uiso 1 1 calc R . .
H7C H -0.0524 0.5421 0.1240 0.054 Uiso 1 1 calc R . .
C8 C -0.0743(7) 0.6058(7) 0.3609(5) 0.032(2) Uani 1 1 d . . .
H8A H -0.0736 0.5352 0.3629 0.048 Uiso 1 1 calc R . .
H8B H -0.1137 0.6311 0.3913 0.048 Uiso 1 1 calc R . .
H8C H -0.0073 0.6302 0.3737 0.048 Uiso 1 1 calc R . .
C9 C -0.2321(7) 0.9675(8) 0.1073(5) 0.034(3) Uani 1 1 d . . .
H9A H -0.2884 1.0122 0.0997 0.040 Uiso 1 1 calc R . .
H9B H -0.2538 0.9058 0.1236 0.040 Uiso 1 1 calc R . .
C10 C -0.2001(7) 0.9503(8) 0.0432(5) 0.032(2) Uani 1 1 d . . .
C11 C -0.1738(9) 1.0425(9) 0.0121(5) 0.046(3) Uani 1 1 d . . .
H11A H -0.1504 1.0274 -0.0283 0.069 Uiso 1 1 calc R . .
H11B H -0.1223 1.0761 0.0432 0.069 Uiso 1 1 calc R . .
H11C H -0.2316 1.0839 0.0013 0.069 Uiso 1 1 calc R . .
C12 C -0.2836(9) 0.8986(11) -0.0035(6) 0.066(4) Uani 1 1 d . . .
H12A H -0.3421 0.9392 -0.0108 0.099 Uiso 1 1 calc R . .
H12B H -0.2976 0.8373 0.0163 0.099 Uiso 1 1 calc R . .
H12C H -0.2645 0.8861 -0.0458 0.099 Uiso 1 1 calc R . .
C13 C -0.1079(9) 0.8852(8) 0.0551(5) 0.043(3) Uani 1 1 d . . .
H13A H -0.0915 0.8686 0.0126 0.065 Uiso 1 1 calc R . .
H13B H -0.1209 0.8261 0.0778 0.065 Uiso 1 1 calc R . .
H13C H -0.0531 0.9198 0.0823 0.065 Uiso 1 1 calc R . .
C14 C -0.2297(7) 0.9613(7) 0.3301(5) 0.032(2) Uani 1 1 d . . .
H14A H -0.2484 0.8988 0.3081 0.038 Uiso 1 1 calc R . .
H14B H -0.2880 1.0034 0.3217 0.038 Uiso 1 1 calc R . .
C15 C -0.1989(8) 0.9449(8) 0.4031(5) 0.036(3) Uani 1 1 d . . .
C16 C -0.1736(10) 1.0381(9) 0.4419(6) 0.054(3) Uani 1 1 d . . .
H16A H -0.1251 1.0742 0.4234 0.081 Uiso 1 1 calc R . .
H16B H -0.1467 1.0228 0.4883 0.081 Uiso 1 1 calc R . .
H16C H -0.2326 1.0772 0.4389 0.081 Uiso 1 1 calc R . .
C17 C -0.2805(9) 0.8900(10) 0.4270(6) 0.057(3) Uani 1 1 d . . .
H17A H -0.3414 0.9269 0.4159 0.085 Uiso 1 1 calc R . .
H17B H -0.2626 0.8812 0.4749 0.085 Uiso 1 1 calc R . .
H17C H -0.2896 0.8269 0.4054 0.085 Uiso 1 1 calc R . .
C18 C -0.1033(9) 0.8818(8) 0.4150(5) 0.047(3) Uani 1 1 d . . .
H18A H -0.1165 0.8211 0.3906 0.071 Uiso 1 1 calc R . .
H18B H -0.0826 0.8682 0.4622 0.071 Uiso 1 1 calc R . .
H18C H -0.0515 0.9170 0.3995 0.071 Uiso 1 1 calc R . .
C19 C 0.1746(6) 0.7965(7) 0.2716(5) 0.030(2) Uani 1 1 d . . .
C20 C 0.2012(8) 0.8374(7) 0.3338(6) 0.038(3) Uani 1 1 d . . .
C21 C 0.2623(9) 0.9201(9) 0.3395(7) 0.060(4) Uani 1 1 d . . .
H21 H 0.2830 0.9499 0.3813 0.072 Uiso 1 1 calc R . .
C22 C 0.2919(9) 0.9574(9) 0.2855(9) 0.059(4) Uani 1 1 d . . .
H22 H 0.3335 1.0122 0.2906 0.071 Uiso 1 1 calc R . .
C23 C 0.2634(8) 0.9184(9) 0.2262(8) 0.058(4) Uani 1 1 d . . .
H23 H 0.2831 0.9472 0.1893 0.069 Uiso 1 1 calc R . .
C24 C 0.2044(8) 0.8348(7) 0.2167(6) 0.039(3) Uani 1 1 d . . .
C25 C 0.1731(11) 0.7892(10) 0.1498(7) 0.071(4) Uani 1 1 d . . .
H25A H 0.1961 0.7223 0.1515 0.106 Uiso 1 1 calc R . .
H25B H 0.2010 0.8252 0.1173 0.106 Uiso 1 1 calc R . .
H25C H 0.1017 0.7902 0.1370 0.106 Uiso 1 1 calc R . .
C26 C 0.1694(10) 0.7915(9) 0.3935(6) 0.060(4) Uani 1 1 d . . .
H26A H 0.0980 0.7864 0.3848 0.091 Uiso 1 1 calc R . .
H26B H 0.1915 0.8318 0.4326 0.091 Uiso 1 1 calc R . .
H26C H 0.1982 0.7271 0.4012 0.091 Uiso 1 1 calc R . .
C27 C -0.3629(19) 1.161(2) 0.1909(14) 0.161(10) Uiso 1 1 d . . .
H27A H -0.3558 1.2224 0.2160 0.193 Uiso 1 1 calc R . .
H27B H -0.3602 1.1787 0.1449 0.193 Uiso 1 1 calc R . .
C28 C -0.4554(7) 1.1338(10) 0.1884(8) 0.067(4) Uani 1 1 d . . .
C29 C -0.445(3) 1.161(3) 0.2692(13) 0.24(2) Uani 1 1 d . . .
H29A H -0.3805 1.1413 0.2937 0.362 Uiso 1 1 calc R . .
H29B H -0.4958 1.1279 0.2867 0.362 Uiso 1 1 calc R . .
H29C H -0.4522 1.2312 0.2739 0.362 Uiso 1 1 calc R . .
C30 C -0.5394(19) 1.187(2) 0.1731(14) 0.175(11) Uiso 1 1 d . . .
H30A H -0.5428 1.2313 0.2094 0.262 Uiso 1 1 calc R . .
H30B H -0.5960 1.1438 0.1662 0.262 Uiso 1 1 calc R . .
H30C H -0.5396 1.2239 0.1327 0.262 Uiso 1 1 calc R . .
C31 C -0.4721(9) 1.0259(10) 0.1836(9) 0.080(5) Uani 1 1 d . . .
H31A H -0.4103 0.9923 0.2002 0.120 Uiso 1 1 calc R . .
H31B H -0.4969 1.0080 0.1374 0.120 Uiso 1 1 calc R . .
H31C H -0.5198 1.0075 0.2101 0.120 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'
Ti Ti 0.2776 0.4457 '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
O5 Ti1 O3 95.9(3) . . ?
O5 Ti1 O2 95.9(3) . . ?
O3 Ti1 O2 109.1(3) . . ?
O5 Ti1 O4 91.8(3) . 2 ?
O3 Ti1 O4 124.6(3) . 2 ?
O2 Ti1 O4 124.5(3) . 2 ?
O5 Ti1 O1 174.4(3) . . ?
O3 Ti1 O1 87.1(3) . . ?
O2 Ti1 O1 87.5(3) . . ?
O4 Ti1 O1 82.7(2) 2 . ?
O4 Rb1 O1 122.49(17) . . ?
O4 Rb1 O3 147.99(18) . . ?
O1 Rb1 O3 52.99(17) . . ?
O4 Rb1 O2 148.07(18) . . ?
O1 Rb1 O2 53.45(17) . . ?
O3 Rb1 O2 60.21(17) . . ?
O4 Rb1 C19 26.1(2) . . ?
O1 Rb1 C19 96.4(2) . . ?
O3 Rb1 C19 133.5(2) . . ?
O2 Rb1 C19 133.4(2) . . ?
O4 Rb1 C3 92.3(2) . . ?
O1 Rb1 C3 139.7(2) . . ?
O3 Rb1 C3 86.8(2) . . ?
O2 Rb1 C3 107.7(2) . . ?
C19 Rb1 C3 116.5(2) . . ?
O4 Rb1 C1 55.48(18) . . ?
O1 Rb1 C1 177.81(19) . . ?
O3 Rb1 C1 128.08(19) . . ?
O2 Rb1 C1 128.63(19) . . ?
C19 Rb1 C1 81.6(2) . . ?
C3 Rb1 C1 41.5(2) . . ?
O4 Rb1 C5 92.0(2) . . ?
O1 Rb1 C5 141.0(2) . . ?
O3 Rb1 C5 107.4(2) . . ?
O2 Rb1 C5 87.8(2) . . ?
C19 Rb1 C5 116.4(3) . . ?
C3 Rb1 C5 40.6(3) . . ?
C1 Rb1 C5 41.1(2) . . ?
O4 Rb1 C6 68.5(2) . . ?
O1 Rb1 C6 158.3(2) . . ?
O3 Rb1 C6 129.0(2) . . ?
O2 Rb1 C6 106.7(2) . . ?
C19 Rb1 C6 92.9(2) . . ?
C3 Rb1 C6 48.0(2) . . ?
C1 Rb1 C6 23.3(2) . . ?
C5 Rb1 C6 23.6(2) . . ?
O4 Rb1 C2 68.7(2) . . ?
O1 Rb1 C2 156.3(2) . . ?
O3 Rb1 C2 105.7(2) . . ?
O2 Rb1 C2 129.6(2) . . ?
C19 Rb1 C2 92.9(2) . . ?
C3 Rb1 C2 23.7(2) . . ?
C1 Rb1 C2 23.8(2) . . ?
C5 Rb1 C2 47.8(2) . . ?
C6 Rb1 C2 41.4(2) . . ?
O4 Rb1 C4 103.9(2) . . ?
O1 Rb1 C4 133.6(2) . . ?
O3 Rb1 C4 87.5(2) . . ?
O2 Rb1 C4 88.1(2) . . ?
C19 Rb1 C4 130.0(2) . . ?
C3 Rb1 C4 23.3(2) . . ?
C1 Rb1 C4 48.4(2) . . ?
C5 Rb1 C4 23.3(2) . . ?
C6 Rb1 C4 41.6(2) . . ?
C2 Rb1 C4 41.5(2) . . ?
O4 Rb1 C20 41.6(2) . . ?
O1 Rb1 C20 85.22(19) . . ?
O3 Rb1 C20 111.5(2) . . ?
O2 Rb1 C20 135.0(2) . . ?
C19 Rb1 C20 22.8(3) . . ?
C3 Rb1 C20 116.2(2) . . ?
C1 Rb1 C20 92.6(2) . . ?
C5 Rb1 C20 132.7(2) . . ?
C6 Rb1 C20 109.6(2) . . ?
C2 Rb1 C20 95.4(2) . . ?
C4 Rb1 C20 137.0(2) . . ?
C1 O1 Ti1 140.0(6) 2 . ?
C1 O1 Rb1 131.5(5) 2 . ?
Ti1 O1 Rb1 88.5(2) . . ?
C9 O2 Ti1 134.9(6) . . ?
C9 O2 Rb1 112.9(6) . . ?
Ti1 O2 Rb1 88.5(2) . . ?
C14 O3 Ti1 136.2(6) . . ?
C14 O3 Rb1 111.6(5) . . ?
Ti1 O3 Rb1 88.8(2) . . ?
C19 O4 Ti1 127.4(5) . 2_545 ?
C19 O4 Rb1 85.6(5) . . ?
Ti1 O4 Rb1 147.0(3) 2_545 . ?
C27 O5 Ti1 160.2(13) . . ?
O1 C1 C6 120.7(8) 2_545 . ?
O1 C1 C2 118.4(8) 2_545 . ?
C6 C1 C2 120.8(8) . . ?
O1 C1 Rb1 114.8(5) 2_545 . ?
C6 C1 Rb1 79.4(5) . . ?
C2 C1 Rb1 79.6(5) . . ?
C3 C2 C1 117.8(9) . . ?
C3 C2 C8 120.5(9) . . ?
C1 C2 C8 121.7(9) . . ?
C3 C2 Rb1 76.4(5) . . ?
C1 C2 Rb1 76.6(5) . . ?
C8 C2 Rb1 117.0(6) . . ?
C4 C3 C2 122.5(10) . . ?
C4 C3 Rb1 80.2(6) . . ?
C2 C3 Rb1 79.9(5) . . ?
C4 C3 H3 118.7 . . ?
C2 C3 H3 118.7 . . ?
Rb1 C3 H3 111.1 . . ?
C3 C4 C5 117.7(9) . . ?
C3 C4 Rb1 76.6(5) . . ?
C5 C4 Rb1 77.3(5) . . ?
C3 C4 H4 121.1 . . ?
C5 C4 H4 121.1 . . ?
Rb1 C4 H4 115.9 . . ?
C4 C5 C6 122.3(9) . . ?
C4 C5 Rb1 79.4(6) . . ?
C6 C5 Rb1 78.7(5) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
Rb1 C5 H5 113.2 . . ?
C1 C6 C5 118.8(9) . . ?
C1 C6 C7 120.4(9) . . ?
C5 C6 C7 120.8(9) . . ?
C1 C6 Rb1 77.3(5) . . ?
C5 C6 Rb1 77.6(6) . . ?
C7 C6 Rb1 115.3(6) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O2 C9 C10 112.2(8) . . ?
O2 C9 H9A 109.2 . . ?
C10 C9 H9A 109.2 . . ?
O2 C9 H9B 109.2 . . ?
C10 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C9 C10 C11 112.5(9) . . ?
C9 C10 C12 107.7(9) . . ?
C11 C10 C12 110.4(10) . . ?
C9 C10 C13 109.9(8) . . ?
C11 C10 C13 107.1(9) . . ?
C12 C10 C13 109.3(9) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.4 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O3 C14 C15 113.4(8) . . ?
O3 C14 H14A 108.9 . . ?
C15 C14 H14A 108.9 . . ?
O3 C14 H14B 108.9 . . ?
C15 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C14 C15 C16 112.9(9) . . ?
C14 C15 C17 108.6(9) . . ?
C16 C15 C17 111.1(9) . . ?
C14 C15 C18 107.6(8) . . ?
C16 C15 C18 106.9(9) . . ?
C17 C15 C18 109.7(9) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O4 C19 C20 119.1(9) . . ?
O4 C19 C24 118.7(9) . . ?
C20 C19 C24 122.2(10) . . ?
O4 C19 Rb1 68.3(4) . . ?
C20 C19 Rb1 97.8(6) . . ?
C24 C19 Rb1 100.7(6) . . ?
C19 C20 C21 116.7(11) . . ?
C19 C20 C26 120.7(9) . . ?
C21 C20 C26 122.5(11) . . ?
C19 C20 Rb1 59.5(5) . . ?
C21 C20 Rb1 118.6(7) . . ?
C26 C20 Rb1 93.1(7) . . ?
C22 C21 C20 121.0(12) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C23 C22 C21 121.1(12) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.5 . . ?
C22 C23 C24 121.4(13) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C19 C24 C23 117.6(12) . . ?
C19 C24 C25 120.6(10) . . ?
C23 C24 C25 121.8(12) . . ?
C19 C24 Rb1 57.1(5) . . ?
C23 C24 Rb1 117.3(7) . . ?
C25 C24 Rb1 93.7(7) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C20 C26 H26A 109.5 . . ?
C20 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C20 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 O5 129(2) . . ?
C28 C27 H27A 104.6 . . ?
O5 C27 H27A 104.6 . . ?
C28 C27 H27B 105.2 . . ?
O5 C27 H27B 105.2 . . ?
H27A C27 H27B 105.8 . . ?
C27 C28 C30 129(2) . . ?
C27 C28 C31 114.7(15) . . ?
C30 C28 C31 113.8(15) . . ?
C27 C28 C29 90.4(18) . . ?
C30 C28 C29 90.3(17) . . ?
C31 C28 C29 105.7(17) . . ?
C28 C29 H29A 109.8 . . ?
C28 C29 H29B 109.2 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.4 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.4 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.4 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
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
Ti1 O5 1.795(6) . ?
Ti1 O3 1.831(6) . ?
Ti1 O2 1.847(6) . ?
Ti1 O4 1.954(6) 2 ?
Ti1 O1 1.980(6) . ?
Rb1 O4 2.878(6) . ?
Rb1 O1 2.901(6) . ?
Rb1 O3 2.985(6) . ?
Rb1 O2 2.987(6) . ?
Rb1 C19 3.089(9) . ?
Rb1 C3 3.388(9) . ?
Rb1 C1 3.395(9) . ?
Rb1 C5 3.408(10) . ?
Rb1 C6 3.421(9) . ?
Rb1 C2 3.432(9) . ?
Rb1 C4 3.432(9) . ?
Rb1 C20 3.553(11) . ?
O1 C1 1.329(10) 2 ?
O2 C9 1.424(10) . ?
O3 C14 1.430(11) . ?
O4 C19 1.363(11) . ?
O4 Ti1 1.954(6) 2_545 ?
O5 C27 1.35(3) . ?
C1 O1 1.329(10) 2_545 ?
C1 C6 1.379(13) . ?
C1 C2 1.408(13) . ?
C2 C3 1.400(14) . ?
C2 C8 1.503(14) . ?
C3 C4 1.376(14) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(14) . ?
C4 H4 0.9500 . ?
C5 C6 1.399(14) . ?
C5 H5 0.9500 . ?
C6 C7 1.482(14) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.502(13) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.511(15) . ?
C10 C12 1.535(15) . ?
C10 C13 1.552(15) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.502(14) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.525(16) . ?
C15 C17 1.535(14) . ?
C15 C18 1.575(15) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.387(15) . ?
C19 C24 1.393(14) . ?
C20 C21 1.422(16) . ?
C20 C26 1.532(16) . ?
C21 C22 1.368(19) . ?
C21 H21 0.9500 . ?
C22 C23 1.326(19) . ?
C22 H22 0.9500 . ?
C23 C24 1.414(15) . ?
C23 H23 0.9500 . ?
C24 C25 1.504(18) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.34(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C30 1.37(3) . ?
C28 C31 1.515(19) . ?
C28 C29 1.69(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
