#------------------------------------------------------------------------------
#$Date: 2024-07-05 18:57:01 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/59/7715986.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_7715986
loop_
_publ_author_name
'Uttendorfer, Maria K.'
'Hierlmeier, Gabriele'
'Balázs, Gábor'
'Wolf, Robert'
_publ_section_title
;
 Access to 1,2,3-triphospholide ligands by reduction of
 di-tert-butyldiphosphatetrahedrane.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10113
_journal_page_last               10119
_journal_paper_doi               10.1039/d4dt01067a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C27 H51 O6 P2 Rb'
_chemical_formula_sum            'C27 H51 O6 P2 Rb'
_chemical_formula_weight         619.08
_chemical_name_systematic        '[Rb([18]crown-6)][1,3-P2C3tBu3]'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-04-04
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-04-05 deposited with the CCDC.	2024-05-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.511(2)
_cell_angle_beta                 98.341(2)
_cell_angle_gamma                101.542(2)
_cell_formula_units_Z            2
_cell_length_a                   9.3862(2)
_cell_length_b                   10.5727(2)
_cell_length_c                   16.3426(4)
_cell_measurement_reflns_used    34160
_cell_measurement_temperature    123.02(10)
_cell_measurement_theta_max      66.8190
_cell_measurement_theta_min      4.7860
_cell_volume                     1570.99(6)
_computing_cell_refinement       'CrysAlisPro 1.171.43.36a (Rigaku OD, 2022)'
_computing_data_collection
'CrysAlisPro system (CCD 42.90a 64-bit (release 14-04-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.36a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.02(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.2047
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -116.00 -89.00   1.00    2.00    --  -43.68 -13.00-166.00   27
  2  ω     81.00 115.00   1.00    2.00    --   43.68  13.00   5.00   34
  3  ω    -35.00  85.00   1.00    2.00    --   43.68 -13.00-166.00  120
  4  ω     24.00  59.00   1.00    2.00    --   43.68  13.00   5.00   35
  5  ω     77.00 102.00   1.00    7.00    --   86.50  13.00   5.00   25
  6  ω     44.00  69.00   1.00    7.00    --   86.50 -13.00-166.00   25
  7  ω   -166.00-134.00   1.00    7.00    --  -90.00 -13.00-166.00   32
  8  ω   -108.00 -63.00   1.00    7.00    --  -90.00 -13.00-166.00   45
  9  ω     -6.00  21.00   1.00    2.00    --   26.00  81.00 148.59   27
 10  ω      5.00  32.00   1.00    2.00    --  -43.68  13.00   5.00   27
 11  ω    -40.00  -3.00   1.00    2.00    --  -43.68 -13.00-166.00   37
 12  ω    -49.00 -24.00   1.00    2.00    --  -43.68  13.00   5.00   25
 13  ω    -94.00 -37.00   1.00    2.00    --  -43.68 125.00  60.00   57
 14  ω     19.00  56.00   1.00    2.00    --   43.68  37.00  60.00   37
 15  ω      7.00  85.00   1.00    2.00    --   43.68-125.00-180.00   78
 16  ω     21.00  55.00   1.00    2.00    --   50.00  69.00 -12.05   34
 17  ω     67.00 110.00   1.00    2.00    --   50.00  71.00-165.57   43
 18  ω     21.00  69.00   1.00    2.00    --   50.00  69.00 -73.37   48
 19  ω     20.00  62.00   1.00    2.00    --   50.00  71.00-165.57   42
 20  ω     60.00  91.00   1.00    2.00    --   50.00  69.00 -12.05   31
 21  ω     64.00  91.00   1.00    2.00    --   54.00  71.00  49.48   27
 22  ω     26.00  55.00   1.00    2.00    --   54.00  71.00  49.48   29
 23  ω     28.00  55.00   1.00    2.00    --   58.00  71.00  98.96   27
 24  ω     34.00  78.00   1.00    2.00    --   62.00  71.00 143.70   44
 25  ω     34.00  67.00   1.00    2.00    --   62.00  71.00 120.33   33
 26  ω     34.00  63.00   1.00    2.00    --   62.00  69.00  65.89   29
 27  ω     98.00 126.00   1.00    2.00    --   62.00  71.00 143.70   28
 28  ω     33.00 103.00   1.00    2.00    --   62.00  70.00-148.13   70
 29  ω     32.00  81.00   1.00    2.00    --   62.00  71.00   1.87   49
 30  ω     38.00  64.00   1.00    2.00    --   66.00  70.00-108.56   26
 31  ω     37.00  64.00   1.00    2.00    --   66.00  70.00 177.48   27
 32  ω     37.00  64.00   1.00    2.00    --   66.00  71.00 -57.21   27
 33  ω     41.00  67.00   1.00    7.00    --   70.00  70.00 -81.28   26
 34  ω     44.00  70.00   1.00    7.00    --   74.00  71.00  21.96   26
 35  ω   -159.00 -63.00   1.00    7.00    --  -90.00 -61.00 130.71   96
 36  ω   -142.00 -61.00   1.00    7.00    --  -90.00 -70.00 -79.56   81
 37  ω   -159.00-131.00   1.00    7.00    --  -90.00 -65.00-119.48   28
 38  ω    -97.00 -63.00   1.00    7.00    --  -90.00 -64.00 -77.22   34
 39  ω   -111.00 -44.00   1.00    7.00    --  -90.00 125.00-150.00   67
 40  ω   -161.00-102.00   1.00    7.00    --  -90.00-125.00  60.00   59
 41  ω    -88.00 -61.00   1.00    7.00    --  -90.00 -67.00 -24.86   27
 42  ω   -159.00-108.00   1.00    7.00    --  -90.00 -67.00 -24.86   51
 43  ω    -89.00 -62.00   1.00    7.00    --  -90.00 -66.00   0.12   27
 44  ω   -133.00 -64.00   1.00    7.00    --  -90.00 -68.00-125.66   69
 45  ω    -85.00 -60.00   1.00    7.00    --  -90.00 -71.00 171.03   25
 46  ω   -153.00 -96.00   1.00    7.00    --  -90.00 -66.00   0.12   57
 47  ω    -75.00 -17.00   1.00    7.00    --  -90.00  77.00  30.00   58
 48  ω    -52.00 -27.00   1.00    7.00    --  -90.00  13.00   5.00   25
 49  ω   -149.00-115.00   1.00    7.00    --  -90.00 -71.00 171.03   34
 50  ω   -161.00-131.00   1.00    7.00    --  -90.00-125.00 -60.00   30
 51  ω   -102.00 -62.00   1.00    7.00    --  -90.00 -64.00 145.97   40
 52  ω   -157.00-122.00   1.00    7.00    --  -90.00 -64.00 145.97   35
 53  ω   -112.00 -38.00   1.00    7.00    --  -90.00 125.00 -60.00   74
 54  ω   -148.00-111.00   1.00    7.00    --  -90.00 -69.00-141.10   37
 55  ω    -90.00 -62.00   1.00    7.00    --  -90.00 -69.00-141.10   28
 56  ω   -161.00-117.00   1.00    7.00    --  -90.00 -68.00 -38.29   44
 57  ω    -99.00 -61.00   1.00    7.00    --  -90.00 -68.00 -38.29   38
 58  ω    -97.00 -53.00   1.00    7.00    --  -90.00  77.00 -60.00   44
 59  ω   -113.00 -88.00   1.00    7.00    --  -90.00  45.00 -60.00   25
 60  ω    -73.00 -32.00   1.00    7.00    --  -90.00  45.00 -60.00   41
 61  ω   -141.00 -61.00   1.00    7.00    --  -90.00 -68.00  26.54   80
 62  ω    -89.00 -60.00   1.00    7.00    --  -90.00 -71.00  78.48   29
 63  ω   -121.00 -70.00   1.00    7.00    --  -90.00  77.00-120.00   51
 64  ω    -99.00 -66.00   1.00    7.00    --  -90.00 -65.00-119.48   33
 65  ω   -153.00-104.00   1.00    7.00    --  -90.00 -71.00  78.48   49
 66  ω   -114.00 -19.00   1.00    7.00    --  -90.00  45.00  30.00   95
 67  ω   -101.00 -61.00   1.00    7.00    --  -90.00 -67.00  60.81   40
 68  ω   -109.00 -61.00   1.00    7.00    --  -90.00 -70.00 -51.59   48
 69  ω   -105.00 -70.00   1.00    7.00    --  -90.00 104.00  54.94   35
 70  ω    -48.00 -12.00   1.00    7.00    --  -90.00 104.00  54.94   36
 71  ω    -86.00 -61.00   1.00    7.00    --  -90.00 -67.00  93.50   25
 72  ω    -54.00 -27.00   1.00    7.00    --  -90.00  61.00-180.00   27
 73  ω   -114.00 -66.00   1.00    7.00    --  -90.00  61.00-180.00   48
 74  ω    -88.00 -61.00   1.00    7.00    --  -90.00 -68.00 107.51   27
 75  ω   -159.00 -61.00   1.00    7.00    --  -90.00 -70.00  53.84   98
 76  ω   -131.00-104.00   1.00    7.00    --  -90.00 -67.00  60.81   27
 77  ω   -152.00 -91.00   1.00    7.00    --  -90.00 -68.00 107.51   61
 78  ω    -87.00 -62.00   1.00    7.00    --  -90.00 -65.00  79.80   25
 79  ω    -87.00 -61.00   1.00    7.00    --  -90.00 -68.00-177.69   26
 80  ω   -107.00 -64.00   1.00    7.00    --  -90.00 -59.00 -23.38   43
 81  ω   -151.00-124.00   1.00    7.00    --  -90.00 -59.00 -23.38   27
 82  ω   -127.00-100.00   1.00    7.00    --  -90.00 -67.00  93.50   27
 83  ω   -158.00 -97.00   1.00    7.00    --  -90.00 -68.00-177.69   61
 84  ω    -96.00 -69.00   1.00    7.00    --  -90.00 125.00 120.00   27
 85  ω   -148.00 -60.00   1.00    7.00    --  -90.00 -71.00 -93.85   88
 86  ω   -112.00 -45.00   1.00    7.00    --  -90.00 125.00-180.00   67
 87  ω    -86.00 -61.00   1.00    7.00    --  -90.00 -71.00 137.75   25
 88  ω   -111.00 -66.00   1.00    7.00    --  -90.00 125.00  60.00   45
 89  ω    -76.00 -19.00   1.00    7.00    --  -90.00  45.00-180.00   57
 90  ω   -125.00 -62.00   1.00    7.00    --  -90.00 -66.00-165.37   63
 91  ω   -120.00 -93.00   1.00    7.00    --  -90.00  84.00  41.78   27
 92  ω    -66.00 -14.00   1.00    7.00    --  -90.00  84.00  41.78   52
 93  ω   -116.00 -76.00   1.00    7.00    --  -90.00  13.00   5.00   40
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dualflex, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1605872000
_diffrn_orient_matrix_UB_12      0.0152624000
_diffrn_orient_matrix_UB_13      -0.0035845000
_diffrn_orient_matrix_UB_21      -0.0464030000
_diffrn_orient_matrix_UB_22      -0.1446639000
_diffrn_orient_matrix_UB_23      0.0162098000
_diffrn_orient_matrix_UB_31      0.0276712000
_diffrn_orient_matrix_UB_32      0.0314744000
_diffrn_orient_matrix_UB_33      0.0938915000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            42737
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        66.690
_diffrn_reflns_theta_max         66.690
_diffrn_reflns_theta_min         4.271
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.418
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.542
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.36a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear bluish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: n-hexane/THF'
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.060
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5528
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0518
_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)+(0.0244P)²+7.0505P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1230
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5447
_reflns_number_total             5528
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01067a2.cif
_cod_data_source_block           mu297_diphos
_cod_depositor_comments
'Adding full bibliography for 7715982--7715988.cif.'
_cod_database_code               7715986
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C27 H51 O6 P2 Rb1 '
_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_max   0.594
_shelx_estimated_absorpt_t_min   0.459
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C17(H17A,H17B), C23(H23A,H23B), C19(H19A,H19B), C21(H21A,
 H21B), C24(H24A,H24B), C20(H20A,H20B), C16(H16A,H16B), C22(H22A,H22B),
 C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B)
2.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C5(H5A,H5B,H5C), C9(H9A,H9B,H9C), C7(H7A,H7B,H7C),
 C10(H10A,H10B,H10C), C6(H6A,H6B,H6C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C),
  C11(H11A,H11B,H11C)
;
_olex2_date_sample_data_collection 2023-05-05
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.843
_oxdiff_exptl_absorpt_empirical_full_min 0.760
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rb1 Rb 0.59218(4) 0.37111(4) 0.25864(2) 0.02314(12) Uani 1 1 d . . . . .
P2 P 0.23376(12) 0.28303(9) 0.14661(6) 0.0229(2) Uani 1 1 d . . . . .
P1 P 0.24784(11) 0.28617(9) 0.32615(6) 0.0218(2) Uani 1 1 d . . . . .
O3 O 0.7490(4) 0.2835(3) 0.41340(19) 0.0338(7) Uani 1 1 d . . . . .
O2 O 0.8176(3) 0.2172(3) 0.2626(2) 0.0335(7) Uani 1 1 d . . . . .
O5 O 0.7519(4) 0.6610(3) 0.2788(2) 0.0380(8) Uani 1 1 d . . . . .
O4 O 0.6518(4) 0.5259(3) 0.41268(19) 0.0348(7) Uani 1 1 d . . . . .
O1 O 0.6714(4) 0.2723(3) 0.1103(2) 0.0375(8) Uani 1 1 d . . . . .
O6 O 0.6754(5) 0.5473(3) 0.1210(2) 0.0479(9) Uani 1 1 d . . . . .
C2 C 0.2674(4) 0.1370(4) 0.2810(2) 0.0205(8) Uani 1 1 d . . . . .
C3 C 0.2611(4) 0.1363(4) 0.1937(2) 0.0226(8) Uani 1 1 d . . . . .
C4 C 0.2073(5) 0.5107(4) 0.2381(3) 0.0259(9) Uani 1 1 d . . . . .
C12 C 0.2579(5) 0.0243(4) 0.1298(3) 0.0263(9) Uani 1 1 d . . . . .
C8 C 0.2874(5) 0.0318(4) 0.3443(3) 0.0257(9) Uani 1 1 d . . . . .
C1 C 0.2273(4) 0.3734(4) 0.2355(2) 0.0225(8) Uani 1 1 d . . . . .
C14 C 0.3711(5) -0.0611(4) 0.1545(3) 0.0331(10) Uani 1 1 d . . . . .
H14A H 0.470216 -0.006971 0.164281 0.050 Uiso 1 1 calc R U . . .
H14B H 0.365016 -0.125241 0.109852 0.050 Uiso 1 1 calc R U . . .
H14C H 0.350059 -0.105272 0.205185 0.050 Uiso 1 1 calc R U . . .
C5 C 0.0820(5) 0.5238(4) 0.2867(3) 0.0313(10) Uani 1 1 d . . . . .
H5A H -0.007724 0.462449 0.263212 0.047 Uiso 1 1 calc R U . . .
H5B H 0.064356 0.611956 0.283108 0.047 Uiso 1 1 calc R U . . .
H5C H 0.109626 0.505176 0.344849 0.047 Uiso 1 1 calc R U . . .
C18 C 0.8456(5) 0.1426(4) 0.3322(3) 0.0373(11) Uani 1 1 d . . . . .
H18A H 0.932693 0.104632 0.328130 0.045 Uiso 1 1 calc R U . . .
H18B H 0.760217 0.071263 0.334451 0.045 Uiso 1 1 calc R U . . .
C9 C 0.2619(5) 0.0702(4) 0.4315(3) 0.0342(10) Uani 1 1 d . . . . .
H9A H 0.330001 0.151238 0.450950 0.051 Uiso 1 1 calc R U . . .
H9B H 0.279043 0.001986 0.469638 0.051 Uiso 1 1 calc R U . . .
H9C H 0.160428 0.081889 0.429306 0.051 Uiso 1 1 calc R U . . .
C7 C 0.1727(6) 0.5591(4) 0.1509(3) 0.0354(10) Uani 1 1 d . . . . .
H7A H 0.252315 0.551854 0.119473 0.053 Uiso 1 1 calc R U . . .
H7B H 0.163711 0.649667 0.154524 0.053 Uiso 1 1 calc R U . . .
H7C H 0.080075 0.506779 0.122770 0.053 Uiso 1 1 calc R U . . .
C10 C 0.1771(5) -0.0963(4) 0.3214(3) 0.0310(10) Uani 1 1 d . . . . .
H10A H 0.076673 -0.081013 0.316074 0.046 Uiso 1 1 calc R U . . .
H10B H 0.191065 -0.157936 0.364788 0.046 Uiso 1 1 calc R U . . .
H10C H 0.193368 -0.131688 0.268653 0.046 Uiso 1 1 calc R U . . .
C6 C 0.3513(5) 0.5981(4) 0.2799(3) 0.0335(10) Uani 1 1 d . . . . .
H6A H 0.382252 0.564393 0.333810 0.050 Uiso 1 1 calc R U . . .
H6B H 0.335428 0.685942 0.287640 0.050 Uiso 1 1 calc R U . . .
H6C H 0.427881 0.599426 0.244850 0.050 Uiso 1 1 calc R U . . .
C17 C 0.8330(5) 0.1557(5) 0.1871(3) 0.0401(12) Uani 1 1 d . . . . .
H17A H 0.757454 0.075237 0.175495 0.048 Uiso 1 1 calc R U . . .
H17B H 0.931231 0.133205 0.191734 0.048 Uiso 1 1 calc R U . . .
C23 C 0.7426(6) 0.7231(4) 0.3554(3) 0.0401(11) Uani 1 1 d . . . . .
H23A H 0.644358 0.744771 0.353405 0.048 Uiso 1 1 calc R U . . .
H23B H 0.817572 0.804308 0.364724 0.048 Uiso 1 1 calc R U . . .
C13 C 0.2948(6) 0.0776(4) 0.0458(3) 0.0366(11) Uani 1 1 d . . . . .
H13A H 0.223677 0.129613 0.023624 0.055 Uiso 1 1 calc R U . . .
H13B H 0.290088 0.005379 0.006737 0.055 Uiso 1 1 calc R U . . .
H13C H 0.394118 0.131379 0.053706 0.055 Uiso 1 1 calc R U . . .
C15 C 0.1013(5) -0.0587(4) 0.1117(3) 0.0341(10) Uani 1 1 d . . . . .
H15A H 0.070904 -0.092574 0.163519 0.051 Uiso 1 1 calc R U . . .
H15B H 0.100139 -0.130769 0.073347 0.051 Uiso 1 1 calc R U . . .
H15C H 0.033279 -0.005612 0.086877 0.051 Uiso 1 1 calc R U . . .
C19 C 0.8728(5) 0.2277(5) 0.4084(3) 0.0377(11) Uani 1 1 d . . . . .
H19A H 0.891358 0.176475 0.457844 0.045 Uiso 1 1 calc R U . . .
H19B H 0.960818 0.296707 0.407115 0.045 Uiso 1 1 calc R U . . .
C21 C 0.6517(6) 0.4394(5) 0.4804(3) 0.0411(12) Uani 1 1 d . . . . .
H21A H 0.555618 0.378377 0.474049 0.049 Uiso 1 1 calc R U . . .
H21B H 0.662598 0.490278 0.532875 0.049 Uiso 1 1 calc R U . . .
C24 C 0.7278(6) 0.7351(5) 0.2093(3) 0.0441(12) Uani 1 1 d . . . . .
H24A H 0.788937 0.823216 0.219605 0.053 Uiso 1 1 calc R U . . .
H24B H 0.623273 0.742386 0.198730 0.053 Uiso 1 1 calc R U . . .
C20 C 0.7709(6) 0.3643(5) 0.4857(3) 0.0431(12) Uani 1 1 d . . . . .
H20A H 0.867800 0.424060 0.490801 0.052 Uiso 1 1 calc R U . . .
H20B H 0.769462 0.311126 0.535286 0.052 Uiso 1 1 calc R U . . .
C16 C 0.8150(6) 0.2470(5) 0.1187(3) 0.0430(12) Uani 1 1 d . . . . .
H16A H 0.888425 0.328689 0.131371 0.052 Uiso 1 1 calc R U . . .
H16B H 0.831097 0.208468 0.066191 0.052 Uiso 1 1 calc R U . . .
C11 C 0.4473(5) 0.0108(5) 0.3566(3) 0.0363(11) Uani 1 1 d . . . . .
H11A H 0.473603 -0.010545 0.303032 0.054 Uiso 1 1 calc R U . . .
H11B H 0.455663 -0.060314 0.393890 0.054 Uiso 1 1 calc R U . . .
H11C H 0.513937 0.089935 0.380763 0.054 Uiso 1 1 calc R U . . .
C22 C 0.7675(6) 0.6352(5) 0.4237(3) 0.0410(11) Uani 1 1 d . . . . .
H22A H 0.862705 0.608586 0.423339 0.049 Uiso 1 1 calc R U . . .
H22B H 0.770443 0.679989 0.477570 0.049 Uiso 1 1 calc R U . . .
C25 C 0.7662(6) 0.6734(5) 0.1370(4) 0.0490(13) Uani 1 1 d . . . . .
H25A H 0.751709 0.726577 0.088072 0.059 Uiso 1 1 calc R U . . .
H25B H 0.870928 0.666773 0.147448 0.059 Uiso 1 1 calc R U . . .
C26 C 0.7129(7) 0.4883(5) 0.0510(3) 0.0508(14) Uani 1 1 d . . . . .
H26A H 0.820273 0.492397 0.058192 0.061 Uiso 1 1 calc R U . . .
H26B H 0.685222 0.534454 0.000639 0.061 Uiso 1 1 calc R U . . .
C27 C 0.6333(8) 0.3517(6) 0.0423(3) 0.0576(16) Uani 1 1 d . . . . .
H27A H 0.526396 0.349843 0.036097 0.069 Uiso 1 1 calc R U . . .
H27B H 0.653068 0.313035 -0.009266 0.069 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.4688 1.6079 '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
-2 1 -9 0.1327
4 -5 -6 0.0966
4 -4 4 0.1166
-1 2 10 0.0975
-5 5 -2 0.1227
-4 5 7 0.1225
6 -2 -1 0.0628
3 -2 -9 0.1171
-6 1 -1 0.0747
1 6 -2 0.1027
1 4 7 0.1045
-1 -4 8 0.1141
-1 -6 -3 0.1135
1 1 -10 0.1307
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
P2 Rb1 C2 44.79(6) . . ?
P2 Rb1 C3 29.05(6) . . ?
P2 Rb1 C27 73.44(11) . . ?
P1 Rb1 P2 48.92(2) . . ?
P1 Rb1 C2 29.15(6) . . ?
P1 Rb1 C3 44.75(7) . . ?
P1 Rb1 C27 122.15(11) . . ?
O3 Rb1 P2 134.83(6) . . ?
O3 Rb1 P1 92.67(6) . . ?
O3 Rb1 O5 96.85(9) . . ?
O3 Rb1 O6 136.33(10) . . ?
O3 Rb1 C2 90.04(9) . . ?
O3 Rb1 C3 108.45(9) . . ?
O3 Rb1 C1 121.68(9) . . ?
O3 Rb1 C27 133.62(13) . . ?
O2 Rb1 P2 124.73(7) . . ?
O2 Rb1 P1 127.78(6) . . ?
O2 Rb1 O3 55.67(9) . . ?
O2 Rb1 O5 107.40(9) . . ?
O2 Rb1 O4 107.66(9) . . ?
O2 Rb1 O6 99.22(10) . . ?
O2 Rb1 C2 103.40(9) . . ?
O2 Rb1 C3 102.29(9) . . ?
O2 Rb1 C1 147.06(9) . . ?
O2 Rb1 C27 78.15(13) . . ?
O5 Rb1 P2 120.20(6) . . ?
O5 Rb1 P1 117.66(6) . . ?
O5 Rb1 C2 146.67(9) . . ?
O5 Rb1 C3 148.55(9) . . ?
O5 Rb1 C1 105.50(9) . . ?
O5 Rb1 C27 92.74(11) . . ?
O4 Rb1 P2 121.58(7) . . ?
O4 Rb1 P1 80.14(7) . . ?
O4 Rb1 O3 58.58(8) . . ?
O4 Rb1 O5 55.10(9) . . ?
O4 Rb1 O6 108.21(9) . . ?
O4 Rb1 C2 103.44(9) . . ?
O4 Rb1 C3 124.32(9) . . ?
O4 Rb1 C1 92.45(9) . . ?
O4 Rb1 C27 147.80(11) . . ?
O1 Rb1 P2 82.53(7) . . ?
O1 Rb1 P1 125.92(7) . . ?
O1 Rb1 O3 113.07(9) . . ?
O1 Rb1 O2 57.54(9) . . ?
O1 Rb1 O5 105.91(9) . . ?
O1 Rb1 O4 153.91(10) . . ?
O1 Rb1 O6 58.85(9) . . ?
O1 Rb1 C2 101.12(9) . . ?
O1 Rb1 C3 81.45(9) . . ?
O1 Rb1 C1 111.20(10) . . ?
O1 Rb1 C27 22.19(12) . . ?
O6 Rb1 P2 88.52(8) . . ?
O6 Rb1 P1 128.04(8) . . ?
O6 Rb1 O5 53.53(9) . . ?
O6 Rb1 C2 132.88(10) . . ?
O6 Rb1 C3 111.90(10) . . ?
O6 Rb1 C1 98.82(10) . . ?
O6 Rb1 C27 40.36(11) . . ?
C2 Rb1 C27 105.88(12) . . ?
C3 Rb1 C2 22.83(9) . . ?
C3 Rb1 C27 83.30(12) . . ?
C1 Rb1 P2 29.13(7) . . ?
C1 Rb1 P1 29.43(7) . . ?
C1 Rb1 C2 45.32(9) . . ?
C1 Rb1 C3 45.13(9) . . ?
C1 Rb1 C27 98.73(13) . . ?
C3 P2 Rb1 77.18(13) . . ?
C1 P2 Rb1 71.16(13) . . ?
C1 P2 C3 98.93(19) . . ?
C2 P1 Rb1 77.66(12) . . ?
C1 P1 Rb1 71.52(13) . . ?
C1 P1 C2 98.91(18) . . ?
C19 O3 Rb1 118.9(3) . . ?
C19 O3 C20 111.2(4) . . ?
C20 O3 Rb1 117.4(3) . . ?
C18 O2 Rb1 119.1(3) . . ?
C18 O2 C17 112.6(4) . . ?
C17 O2 Rb1 118.2(3) . . ?
C23 O5 Rb1 114.4(3) . . ?
C24 O5 Rb1 115.4(3) . . ?
C24 O5 C23 114.1(4) . . ?
C21 O4 Rb1 108.1(3) . . ?
C22 O4 Rb1 119.6(3) . . ?
C22 O4 C21 114.5(4) . . ?
C16 O1 Rb1 115.1(3) . . ?
C16 O1 C27 115.6(4) . . ?
C27 O1 Rb1 109.0(3) . . ?
C25 O6 Rb1 122.3(3) . . ?
C26 O6 Rb1 116.3(3) . . ?
C26 O6 C25 109.4(4) . . ?
P1 C2 Rb1 73.19(12) . . ?
C3 C2 Rb1 78.5(2) . . ?
C3 C2 P1 114.4(3) . . ?
C3 C2 C8 131.6(3) . . ?
C8 C2 Rb1 116.2(2) . . ?
C8 C2 P1 114.0(3) . . ?
P2 C3 Rb1 73.77(13) . . ?
C2 C3 Rb1 78.7(2) . . ?
C2 C3 P2 115.2(3) . . ?
C2 C3 C12 131.0(3) . . ?
C12 C3 Rb1 120.9(2) . . ?
C12 C3 P2 113.5(3) . . ?
C1 C4 C5 110.8(3) . . ?
C1 C4 C7 111.4(3) . . ?
C1 C4 C6 109.2(3) . . ?
C5 C4 C6 109.4(4) . . ?
C7 C4 C5 108.8(4) . . ?
C7 C4 C6 107.2(4) . . ?
C14 C12 C3 115.0(3) . . ?
C14 C12 C13 103.9(4) . . ?
C13 C12 C3 111.3(3) . . ?
C15 C12 C3 109.5(3) . . ?
C15 C12 C14 110.6(3) . . ?
C15 C12 C13 106.1(4) . . ?
C9 C8 C2 112.6(3) . . ?
C9 C8 C11 104.4(4) . . ?
C10 C8 C2 112.8(3) . . ?
C10 C8 C9 104.6(4) . . ?
C10 C8 C11 111.1(4) . . ?
C11 C8 C2 110.9(3) . . ?
P2 C1 Rb1 79.71(13) . . ?
P2 C1 P1 112.6(2) . . ?
P1 C1 Rb1 79.05(13) . . ?
C4 C1 Rb1 109.2(2) . . ?
C4 C1 P2 125.8(3) . . ?
C4 C1 P1 121.6(3) . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O2 C18 H18A 109.9 . . ?
O2 C18 H18B 109.9 . . ?
O2 C18 C19 108.8(4) . . ?
H18A C18 H18B 108.3 . . ?
C19 C18 H18A 109.9 . . ?
C19 C18 H18B 109.9 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Rb1 C6 H6A 69.6 . . ?
Rb1 C6 H6B 151.4 . . ?
Rb1 C6 H6C 49.2 . . ?
C4 C6 Rb1 97.1(2) . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O2 C17 H17A 110.0 . . ?
O2 C17 H17B 110.0 . . ?
O2 C17 C16 108.4(4) . . ?
H17A C17 H17B 108.4 . . ?
C16 C17 H17A 110.0 . . ?
C16 C17 H17B 110.0 . . ?
O5 C23 H23A 109.8 . . ?
O5 C23 H23B 109.8 . . ?
O5 C23 C22 109.2(4) . . ?
H23A C23 H23B 108.3 . . ?
C22 C23 H23A 109.8 . . ?
C22 C23 H23B 109.8 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O3 C19 C18 109.8(4) . . ?
O3 C19 H19A 109.7 . . ?
O3 C19 H19B 109.7 . . ?
C18 C19 H19A 109.7 . . ?
C18 C19 H19B 109.7 . . ?
H19A C19 H19B 108.2 . . ?
Rb1 C21 H21A 79.8 . . ?
Rb1 C21 H21B 158.1 . . ?
O4 C21 Rb1 49.71(19) . . ?
O4 C21 H21A 108.9 . . ?
O4 C21 H21B 108.9 . . ?
O4 C21 C20 113.5(4) . . ?
H21A C21 H21B 107.7 . . ?
C20 C21 Rb1 87.1(3) . . ?
C20 C21 H21A 108.9 . . ?
C20 C21 H21B 108.9 . . ?
O5 C24 H24A 109.8 . . ?
O5 C24 H24B 109.8 . . ?
O5 C24 C25 109.4(4) . . ?
H24A C24 H24B 108.2 . . ?
C25 C24 H24A 109.8 . . ?
C25 C24 H24B 109.8 . . ?
O3 C20 C21 109.1(4) . . ?
O3 C20 H20A 109.9 . . ?
O3 C20 H20B 109.9 . . ?
C21 C20 H20A 109.9 . . ?
C21 C20 H20B 109.9 . . ?
H20A C20 H20B 108.3 . . ?
Rb1 C16 H16A 87.5 . . ?
Rb1 C16 H16B 154.5 . . ?
O1 C16 Rb1 44.7(2) . . ?
O1 C16 C17 109.0(4) . . ?
O1 C16 H16A 109.9 . . ?
O1 C16 H16B 109.9 . . ?
C17 C16 Rb1 81.9(3) . . ?
C17 C16 H16A 109.9 . . ?
C17 C16 H16B 109.9 . . ?
H16A C16 H16B 108.3 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O4 C22 C23 108.5(4) . . ?
O4 C22 H22A 110.0 . . ?
O4 C22 H22B 110.0 . . ?
C23 C22 H22A 110.0 . . ?
C23 C22 H22B 110.0 . . ?
H22A C22 H22B 108.4 . . ?
O6 C25 C24 109.7(4) . . ?
O6 C25 H25A 109.7 . . ?
O6 C25 H25B 109.7 . . ?
C24 C25 H25A 109.7 . . ?
C24 C25 H25B 109.7 . . ?
H25A C25 H25B 108.2 . . ?
O6 C26 H26A 109.9 . . ?
O6 C26 H26B 109.9 . . ?
O6 C26 C27 108.8(5) . . ?
H26A C26 H26B 108.3 . . ?
C27 C26 H26A 109.9 . . ?
C27 C26 H26B 109.9 . . ?
Rb1 C27 H27A 80.7 . . ?
Rb1 C27 H27B 157.0 . . ?
O1 C27 Rb1 48.8(2) . . ?
O1 C27 C26 115.0(5) . . ?
O1 C27 H27A 108.5 . . ?
O1 C27 H27B 108.5 . . ?
C26 C27 Rb1 88.1(3) . . ?
C26 C27 H27A 108.5 . . ?
C26 C27 H27B 108.5 . . ?
H27A C27 H27B 107.5 . . ?
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
Rb1 P2 3.5307(11) . ?
Rb1 P1 3.5158(11) . ?
Rb1 O3 2.988(3) . ?
Rb1 O2 2.910(3) . ?
Rb1 O5 3.122(3) . ?
Rb1 O4 2.912(3) . ?
Rb1 O1 2.883(3) . ?
Rb1 O6 3.023(3) . ?
Rb1 C2 3.588(4) . ?
Rb1 C3 3.586(4) . ?
Rb1 C1 3.396(4) . ?
Rb1 C27 3.621(5) . ?
P2 C3 1.786(4) . ?
P2 C1 1.747(4) . ?
P1 C2 1.789(4) . ?
P1 C1 1.760(4) . ?
O3 C19 1.416(6) . ?
O3 C20 1.418(6) . ?
O2 C18 1.413(6) . ?
O2 C17 1.428(6) . ?
O5 C23 1.430(6) . ?
O5 C24 1.402(6) . ?
O4 C21 1.442(6) . ?
O4 C22 1.409(6) . ?
O1 C16 1.414(6) . ?
O1 C27 1.446(6) . ?
O6 C25 1.431(6) . ?
O6 C26 1.419(6) . ?
C2 C3 1.419(6) . ?
C2 C8 1.546(5) . ?
C3 C12 1.564(5) . ?
C4 C1 1.501(6) . ?
C4 C5 1.539(6) . ?
C4 C7 1.530(6) . ?
C4 C6 1.539(6) . ?
C12 C14 1.540(6) . ?
C12 C13 1.548(6) . ?
C12 C15 1.540(6) . ?
C8 C9 1.544(6) . ?
C8 C10 1.537(6) . ?
C8 C11 1.546(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.490(7) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C16 1.498(8) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C22 1.482(7) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C20 1.489(7) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.468(8) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.482(8) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Rb1 P2 C3 C2 68.7(3) . . . . ?
Rb1 P2 C3 C12 -117.2(3) . . . . ?
Rb1 P2 C1 P1 -73.46(18) . . . . ?
Rb1 P2 C1 C4 106.3(3) . . . . ?
Rb1 P1 C2 C3 -68.6(3) . . . . ?
Rb1 P1 C2 C8 111.7(3) . . . . ?
Rb1 P1 C1 P2 73.88(18) . . . . ?
Rb1 P1 C1 C4 -105.9(3) . . . . ?
Rb1 O3 C19 C18 -39.4(4) . . . . ?
Rb1 O3 C20 C21 27.8(5) . . . . ?
Rb1 O2 C18 C19 -52.4(4) . . . . ?
Rb1 O2 C17 C16 40.0(4) . . . . ?
Rb1 O5 C23 C22 43.1(5) . . . . ?
Rb1 O5 C24 C25 -54.7(5) . . . . ?
Rb1 O4 C21 C20 63.8(5) . . . . ?
Rb1 O4 C22 C23 56.7(4) . . . . ?
Rb1 O1 C16 C17 56.0(4) . . . . ?
Rb1 O1 C27 C26 62.9(6) . . . . ?
Rb1 O6 C25 C24 -39.0(6) . . . . ?
Rb1 O6 C26 C27 28.5(6) . . . . ?
Rb1 C2 C3 P2 -65.9(2) . . . . ?
Rb1 C2 C3 C12 121.3(4) . . . . ?
Rb1 C2 C8 C9 91.3(4) . . . . ?
Rb1 C2 C8 C10 -150.6(3) . . . . ?
Rb1 C2 C8 C11 -25.3(4) . . . . ?
Rb1 C3 C12 C14 56.4(4) . . . . ?
Rb1 C3 C12 C13 -61.5(4) . . . . ?
Rb1 C3 C12 C15 -178.4(3) . . . . ?
Rb1 C21 C20 O3 -19.9(4) . . . . ?
P2 C3 C12 C14 141.0(3) . . . . ?
P2 C3 C12 C13 23.1(4) . . . . ?
P2 C3 C12 C15 -93.8(4) . . . . ?
P1 C2 C3 Rb1 65.4(2) . . . . ?
P1 C2 C3 P2 -0.5(4) . . . . ?
P1 C2 C3 C12 -173.3(3) . . . . ?
P1 C2 C8 C9 9.0(4) . . . . ?
P1 C2 C8 C10 127.1(3) . . . . ?
P1 C2 C8 C11 -107.6(4) . . . . ?
O2 C18 C19 O3 58.6(5) . . . . ?
O2 C17 C16 Rb1 -26.7(3) . . . . ?
O2 C17 C16 O1 -62.8(5) . . . . ?
O5 C23 C22 O4 -64.8(5) . . . . ?
O5 C24 C25 O6 60.8(6) . . . . ?
O4 C21 C20 O3 -63.2(6) . . . . ?
O6 C26 C27 Rb1 -20.9(4) . . . . ?
O6 C26 C27 O1 -63.0(7) . . . . ?
C2 P1 C1 Rb1 -73.71(14) . . . . ?
C2 P1 C1 P2 0.2(2) . . . . ?
C2 P1 C1 C4 -179.6(3) . . . . ?
C2 C3 C12 C14 -46.1(6) . . . . ?
C2 C3 C12 C13 -164.0(4) . . . . ?
C2 C3 C12 C15 79.1(5) . . . . ?
C3 P2 C1 Rb1 73.09(14) . . . . ?
C3 P2 C1 P1 -0.4(2) . . . . ?
C3 P2 C1 C4 179.4(3) . . . . ?
C3 C2 C8 C9 -170.6(4) . . . . ?
C3 C2 C8 C10 -52.6(6) . . . . ?
C3 C2 C8 C11 72.7(5) . . . . ?
C8 C2 C3 Rb1 -114.9(4) . . . . ?
C8 C2 C3 P2 179.2(3) . . . . ?
C8 C2 C3 C12 6.4(7) . . . . ?
C1 P2 C3 Rb1 -68.22(14) . . . . ?
C1 P2 C3 C2 0.5(3) . . . . ?
C1 P2 C3 C12 174.6(3) . . . . ?
C1 P1 C2 Rb1 68.73(13) . . . . ?
C1 P1 C2 C3 0.2(3) . . . . ?
C1 P1 C2 C8 -179.6(3) . . . . ?
C1 C4 C6 Rb1 17.5(3) . . . . ?
C5 C4 C1 Rb1 -140.3(3) . . . . ?
C5 C4 C1 P2 128.7(4) . . . . ?
C5 C4 C1 P1 -51.6(5) . . . . ?
C5 C4 C6 Rb1 138.8(3) . . . . ?
C18 O2 C17 C16 -174.8(4) . . . . ?
C7 C4 C1 Rb1 98.4(3) . . . . ?
C7 C4 C1 P2 7.4(5) . . . . ?
C7 C4 C1 P1 -172.9(3) . . . . ?
C7 C4 C6 Rb1 -103.3(3) . . . . ?
C6 C4 C1 Rb1 -19.8(4) . . . . ?
C6 C4 C1 P2 -110.9(4) . . . . ?
C6 C4 C1 P1 68.9(4) . . . . ?
C17 O2 C18 C19 162.7(4) . . . . ?
C23 O5 C24 C25 169.7(4) . . . . ?
C19 O3 C20 C21 169.4(4) . . . . ?
C21 O4 C22 C23 -172.6(4) . . . . ?
C24 O5 C23 C22 179.1(4) . . . . ?
C20 O3 C19 C18 179.5(4) . . . . ?
C16 O1 C27 Rb1 -131.4(4) . . . . ?
C16 O1 C27 C26 -68.4(6) . . . . ?
C22 O4 C21 Rb1 -136.1(4) . . . . ?
C22 O4 C21 C20 -72.3(5) . . . . ?
C25 O6 C26 C27 172.2(5) . . . . ?
C26 O6 C25 C24 179.9(5) . . . . ?
C27 O1 C16 Rb1 128.4(4) . . . . ?
C27 O1 C16 C17 -175.6(4) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2.1443 1.3375 -9.2367 0.3979 -0.2437 -0.8845
3.9316 -4.8174 -5.9097 -0.6837 0.4187 -0.5977
4.3694 -4.2203 4.3816 -0.7818 0.4788 0.3995
-0.5433 1.6392 10.2193 0.0756 -0.0463 0.9961
-4.6872 4.7620 -2.4323 0.8341 -0.5108 -0.2082
-3.5675 4.5285 6.8814 0.6173 -0.3780 0.6899
6.0899 -1.5763 -1.4912 -0.9967 -0.0787 -0.0211
3.4074 -1.8421 -9.3265 -0.5419 -0.0428 -0.8394
-5.8432 1.1834 -1.4796 0.9617 0.0760 -0.2634
1.4434 6.1426 -2.1907 -0.1302 -0.9911 0.0276
0.6808 4.2951 7.3330 -0.0701 -0.5341 0.8425
-1.2350 -4.2173 8.0905 0.1050 0.7985 0.5927
-1.1680 -5.8214 -3.3187 0.1106 0.8425 -0.5271
0.6475 1.1707 -10.4683 -0.0486 -0.3691 -0.9281
