#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:02:05 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289325 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/23/7132382.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_7132382
loop_
_publ_author_name
'Wacker, Jakoba'
'Lynch, Jennifer R.'
'Banerjee, Sumanta'
'Macdonald, Peter A.'
'Kennedy, Alan R.'
'Sarkar, Biprajit'
'Mulvey, Robert E.'
_publ_section_title
;
 Isolable rubidium and caesium derivatives of common organic carbonyl
 compounds.
;
_journal_issue                   1
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              91
_journal_page_last               94
_journal_paper_doi               10.1039/d3cc05527b
_journal_volume                  60
_journal_year                    2023
_chemical_formula_moiety         'C57 H57 O5.25 Rb3'
_chemical_formula_sum            'C57 H57 O5.25 Rb3'
_chemical_formula_weight         1082.43
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2023-08-21
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-09-05 deposited with the CCDC.	2023-11-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.424(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.4358(3)
_cell_length_b                   15.8158(2)
_cell_length_c                   26.6220(3)
_cell_measurement_reflns_used    12488
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      72.6710
_cell_measurement_theta_min      3.2780
_cell_volume                     10700.1(2)
_computing_cell_refinement       CrysalisPro
_computing_data_collection       CrysalisPro
_computing_data_reduction        CrysalisPro
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      200.15
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Rigaku Synergy-i'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            35064
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        70.000
_diffrn_reflns_theta_max         73.205
_diffrn_reflns_theta_min         3.291
_diffrn_source                   'microsource tube'
_exptl_absorpt_coefficient_mu    3.825
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_correction_T_min  0.757
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_description       irregular
_exptl_crystal_F_000             4416
_exptl_crystal_size_max          0.123
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.062
_refine_diff_density_max         0.887
_refine_diff_density_min         -0.785
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         10480
_refine_ls_number_restraints     112
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0482
_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)+(0.0948P)²+11.1797P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1359
_refine_ls_wR_factor_ref         0.1802
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6670
_reflns_number_total             10480
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc05527b2.cif
_cod_data_source_block           wit_exp_820_auto
_cod_depositor_comments
'Adding full bibliography for 7132379--7132383.cif.'
_cod_original_sg_symbol_H-M      C12/c1
_cod_database_code               7132382
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.797
_shelx_estimated_absorpt_t_min   0.651
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Shared sites
{O6, C59}
{O7, C61}
3. Restrained distances
 O4-C52 = O4-C49
 1.43 with sigma of 0.01
 C49-C50 = C50-C51 = C51-C52
 1.53 with sigma of 0.01
 O4-C52A = O4-C49A
 1.43 with sigma of 0.01
 C49A-C50A = C50A-C51A = C51A-C52A
 1.53 with sigma of 0.01
 O6-C60 = O6-C57 = O7-C60 = O7-C58
 1.47 with sigma of 0.01
 C58-C57
 1.53 with sigma of 0.01
 C49A-C51A = C49A-C52A = C49-C52 = C50-C52
 2.4 with sigma of 0.02
 C57-C60 = C58-O6 = C57-O7
 2.4 with sigma of 0.02
 C36-H36A = C36-H36B = C20-H20A = C20-H20B = C4-H4A = C4-H4B
 0.95 with sigma of 0.01
4. Rigid bond restraints
 O4, C49, C50, C51, C52
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O6, C59, C57, C58, C60
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
O4 \\sim C49 \\sim C50 \\sim C51 \\sim C52: within 1.7A with sigma of 0.02 and
sigma for terminal atoms of 0.02
O6 \\sim C59 \\sim C57 \\sim C58 \\sim C60: within 1.7A with sigma of 0.02 and
sigma for terminal atoms of 0.02
Uanis(C49) = Uanis(C49A)
Uanis(C50) = Uanis(C50A)
Uanis(C51) = Uanis(C51A)
Uanis(C52) = Uanis(C52A)
Uanis(O6) = Uanis(C59)
Uanis(O7) = Uanis(C61)
6. Others
 Sof(C51A)=Sof(H51C)=Sof(H51D)=Sof(C50A)=Sof(H50C)=Sof(H50D)=Sof(C49A)=
 Sof(H49C)=Sof(H49D)=Sof(C52A)=Sof(H52C)=Sof(H52D)=1-FVAR(1)
 Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(C51)=Sof(H51A)=
 Sof(H51B)=Sof(C52)=Sof(H52A)=Sof(H52B)=FVAR(1)
 Fixed Sof: O6(0.125) O7(0.125) C59(0.125) H6A(0.125) H6B(0.125) C57(0.25)
 H57A(0.25) H57B(0.25) C58(0.25) H58A(0.25) H58B(0.25) C60(0.25) H60A(0.25)
 H60B(0.25) C61(0.125) H7A(0.125) H7B(0.125)
7.a Fixed occupancy and ADP/Uiso:
 H4A, H4B, H20A, H20B, H36A, H36B
7.b Riding coordinates:
 C59(H6A,H6B), C57(H57A,H57B), C58(H58A,H58B), C60(H60A,H60B), C61(H7A,H7B)
7.c Secondary CH2 refined with riding coordinates:
 C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B), C52(H52A,H52B), C53(H53A,
 H53B), C54(H54A,H54B), C55(H55A,H55B), C56(H56A,H56B), C51A(H51C,H51D),
 C50A(H50C,H50D), C49A(H49C,H49D), C52A(H52C,H52D)
7.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C18(H18), C22(H22), C23(H23), C24(H24), C25(H25),
  C26(H26), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C34(H34),
 C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C44(H44), C45(H45), C46(H46),
  C47(H47), C48(H48)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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 0.66608(2) 0.77441(3) 0.71977(2) 0.05394(16) Uani 1 1 d . . . . .
Rb2 Rb 0.75839(2) 0.59477(4) 0.79431(2) 0.05695(17) Uani 1 1 d . . . . .
Rb3 Rb 0.73635(2) 0.45074(4) 0.66534(2) 0.06172(18) Uani 1 1 d . . . . .
O1 O 0.73271(16) 0.6298(3) 0.69433(13) 0.0616(10) Uani 1 1 d . . . . .
O2 O 0.80210(14) 0.4450(2) 0.75220(13) 0.0505(8) Uani 1 1 d . . . . .
O3 O 0.71327(14) 0.7600(3) 0.81152(12) 0.0538(9) Uani 1 1 d . . . . .
O4 O 0.6580(3) 0.5066(4) 0.8153(3) 0.123(2) Uani 1 1 d D U . . .
O5 O 0.70778(18) 0.4503(3) 0.55911(16) 0.0729(12) Uani 1 1 d . . . . .
C1 C 0.7250(2) 0.6522(4) 0.64793(19) 0.0530(13) Uani 1 1 d . . . . .
C2 C 0.6774(2) 0.6437(4) 0.62125(19) 0.0557(13) Uani 1 1 d . . . . .
H2 H 0.6767 0.6618 0.5872 0.067 Uiso 1 1 calc R . . . .
C3 C 0.6289(2) 0.6108(4) 0.6388(2) 0.0579(14) Uani 1 1 d . . . . .
C4 C 0.6208(3) 0.5779(5) 0.6847(2) 0.0681(16) Uani 1 1 d D . . . .
H4A H 0.6472(19) 0.569(4) 0.7105(18) 0.082 Uiso 1 1 d D . . . .
H4B H 0.5880(13) 0.552(4) 0.691(3) 0.082 Uiso 1 1 d D . . . .
C5 C 0.7711(2) 0.6874(4) 0.6219(2) 0.0576(14) Uani 1 1 d . . . . .
C6 C 0.7661(3) 0.7354(4) 0.5775(2) 0.0662(16) Uani 1 1 d . . . . .
H6 H 0.7321 0.7472 0.5631 0.079 Uiso 1 1 calc R . . . .
C7 C 0.8096(3) 0.7653(5) 0.5546(3) 0.081(2) Uani 1 1 d . . . . .
H7 H 0.8054 0.7964 0.5242 0.097 Uiso 1 1 calc R . . . .
C8 C 0.8603(3) 0.7505(6) 0.5757(3) 0.094(2) Uani 1 1 d . . . . .
H8 H 0.8905 0.7713 0.5598 0.113 Uiso 1 1 calc R . . . .
C9 C 0.8651(3) 0.7057(6) 0.6193(3) 0.098(3) Uani 1 1 d . . . . .
H9 H 0.8991 0.6958 0.6344 0.118 Uiso 1 1 calc R . . . .
C10 C 0.8215(3) 0.6745(5) 0.6418(3) 0.0781(19) Uani 1 1 d . . . . .
H10 H 0.8262 0.6430 0.6721 0.094 Uiso 1 1 calc R . . . .
C11 C 0.5828(2) 0.6128(4) 0.6011(2) 0.0576(14) Uani 1 1 d . . . . .
C12 C 0.5753(2) 0.6819(5) 0.5689(2) 0.0671(16) Uani 1 1 d . . . . .
H12 H 0.5990 0.7282 0.5714 0.081 Uiso 1 1 calc R . . . .
C13 C 0.5336(3) 0.6843(5) 0.5331(3) 0.0743(18) Uani 1 1 d . . . . .
H13 H 0.5293 0.7320 0.5116 0.089 Uiso 1 1 calc R . . . .
C14 C 0.4990(3) 0.6180(5) 0.5287(3) 0.081(2) Uani 1 1 d . . . . .
H14 H 0.4710 0.6193 0.5039 0.098 Uiso 1 1 calc R . . . .
C15 C 0.5050(3) 0.5495(5) 0.5605(3) 0.082(2) Uani 1 1 d . . . . .
H15 H 0.4809 0.5037 0.5578 0.099 Uiso 1 1 calc R . . . .
C16 C 0.5463(3) 0.5472(4) 0.5966(2) 0.0691(16) Uani 1 1 d . . . . .
H16 H 0.5496 0.5000 0.6185 0.083 Uiso 1 1 calc R . . . .
C17 C 0.8494(2) 0.4691(3) 0.76554(18) 0.0452(11) Uani 1 1 d . . . . .
C18 C 0.8695(2) 0.4714(4) 0.81416(18) 0.0492(12) Uani 1 1 d . . . . .
H18 H 0.9040 0.4939 0.8191 0.059 Uiso 1 1 calc R . . . .
C19 C 0.8437(2) 0.4432(3) 0.85902(18) 0.0493(12) Uani 1 1 d . . . . .
C20 C 0.7939(2) 0.4191(4) 0.8615(2) 0.0563(13) Uani 1 1 d D . . . .
H20A H 0.782(2) 0.392(3) 0.8909(14) 0.068 Uiso 1 1 d D . . . .
H20B H 0.7687(17) 0.418(4) 0.8344(15) 0.068 Uiso 1 1 d D . . . .
C21 C 0.88518(19) 0.4917(4) 0.72393(17) 0.0483(12) Uani 1 1 d . . . . .
C22 C 0.8806(2) 0.4455(4) 0.6794(2) 0.0611(15) Uani 1 1 d . . . . .
H22 H 0.8545 0.4028 0.6755 0.073 Uiso 1 1 calc R . . . .
C23 C 0.9144(3) 0.4618(5) 0.6404(2) 0.081(2) Uani 1 1 d . . . . .
H23 H 0.9114 0.4302 0.6101 0.097 Uiso 1 1 calc R . . . .
C24 C 0.9525(3) 0.5250(5) 0.6465(3) 0.084(2) Uani 1 1 d . . . . .
H24 H 0.9758 0.5365 0.6204 0.101 Uiso 1 1 calc R . . . .
C25 C 0.9562(3) 0.5698(5) 0.6899(3) 0.080(2) Uani 1 1 d . . . . .
H25 H 0.9824 0.6124 0.6939 0.096 Uiso 1 1 calc R . . . .
C26 C 0.9227(2) 0.5549(4) 0.7285(2) 0.0653(16) Uani 1 1 d . . . . .
H26 H 0.9254 0.5881 0.7582 0.078 Uiso 1 1 calc R . . . .
C27 C 0.8774(2) 0.4412(3) 0.90671(18) 0.0499(12) Uani 1 1 d . . . . .
C28 C 0.9298(2) 0.4159(4) 0.9067(2) 0.0571(13) Uani 1 1 d . . . . .
H28 H 0.9448 0.4008 0.8759 0.069 Uiso 1 1 calc R . . . .
C29 C 0.9607(3) 0.4122(4) 0.9513(2) 0.0722(18) Uani 1 1 d . . . . .
H29 H 0.9963 0.3946 0.9506 0.087 Uiso 1 1 calc R . . . .
C30 C 0.9397(3) 0.4339(5) 0.9958(2) 0.079(2) Uani 1 1 d . . . . .
H30 H 0.9607 0.4312 1.0261 0.095 Uiso 1 1 calc R . . . .
C31 C 0.8887(3) 0.4595(6) 0.9965(2) 0.087(2) Uani 1 1 d . . . . .
H31 H 0.8742 0.4750 1.0275 0.105 Uiso 1 1 calc R . . . .
C32 C 0.8573(3) 0.4632(5) 0.9519(2) 0.0702(17) Uani 1 1 d . . . . .
H32 H 0.8218 0.4811 0.9531 0.084 Uiso 1 1 calc R . . . .
C33 C 0.7311(2) 0.7575(3) 0.85724(17) 0.0436(11) Uani 1 1 d . . . . .
C34 C 0.7837(2) 0.7534(3) 0.87124(17) 0.0458(11) Uani 1 1 d . . . . .
H34 H 0.7922 0.7467 0.9061 0.055 Uiso 1 1 calc R . . . .
C35 C 0.8277(2) 0.7582(3) 0.83828(19) 0.0500(12) Uani 1 1 d . . . . .
C36 C 0.8252(2) 0.7733(5) 0.7884(2) 0.0638(16) Uani 1 1 d D . . . .
H36A H 0.7923(13) 0.779(4) 0.771(2) 0.077 Uiso 1 1 d D . . . .
H36B H 0.8568(14) 0.770(4) 0.771(2) 0.077 Uiso 1 1 d D . . . .
C37 C 0.6911(2) 0.7617(3) 0.89660(18) 0.0482(12) Uani 1 1 d . . . . .
C38 C 0.6393(2) 0.7407(4) 0.8834(2) 0.0643(16) Uani 1 1 d . . . . .
H38 H 0.6306 0.7221 0.8502 0.077 Uiso 1 1 calc R . . . .
C39 C 0.5999(3) 0.7464(5) 0.9179(2) 0.077(2) Uani 1 1 d . . . . .
H39 H 0.5649 0.7309 0.9081 0.093 Uiso 1 1 calc R . . . .
C40 C 0.6113(3) 0.7743(5) 0.9662(2) 0.0715(18) Uani 1 1 d . . . . .
H40 H 0.5844 0.7777 0.9898 0.086 Uiso 1 1 calc R . . . .
C41 C 0.6621(3) 0.7970(4) 0.9798(2) 0.0661(16) Uani 1 1 d . . . . .
H41 H 0.6702 0.8169 1.0129 0.079 Uiso 1 1 calc R . . . .
C42 C 0.7017(2) 0.7912(4) 0.94579(19) 0.0568(14) Uani 1 1 d . . . . .
H42 H 0.7366 0.8074 0.9559 0.068 Uiso 1 1 calc R . . . .
C43 C 0.8807(2) 0.7433(4) 0.8627(2) 0.0551(13) Uani 1 1 d . . . . .
C44 C 0.9217(3) 0.8013(5) 0.8558(3) 0.0780(19) Uani 1 1 d . . . . .
H44 H 0.9160 0.8500 0.8354 0.094 Uiso 1 1 calc R . . . .
C45 C 0.9715(3) 0.7862(5) 0.8799(3) 0.087(2) Uani 1 1 d . . . . .
H45 H 0.9989 0.8264 0.8765 0.104 Uiso 1 1 calc R . . . .
C46 C 0.9811(3) 0.7138(5) 0.9082(3) 0.0749(19) Uani 1 1 d . . . . .
H46 H 1.0149 0.7035 0.9235 0.090 Uiso 1 1 calc R . . . .
C47 C 0.9409(2) 0.6578(4) 0.9137(2) 0.0649(16) Uani 1 1 d . . . . .
H47 H 0.9471 0.6078 0.9327 0.078 Uiso 1 1 calc R . . . .
C48 C 0.8913(2) 0.6724(4) 0.8919(2) 0.0553(13) Uani 1 1 d . . . . .
H48 H 0.8639 0.6329 0.8972 0.066 Uiso 1 1 calc R . . . .
C49 C 0.6493(9) 0.4276(14) 0.7905(12) 0.111(4) Uani 0.354(12) 1 d D U P A 1
H49A H 0.6645 0.3801 0.8105 0.133 Uiso 0.354(12) 1 calc R . P A 1
H49B H 0.6642 0.4274 0.7567 0.133 Uiso 0.354(12) 1 calc R . P A 1
C50 C 0.5893(10) 0.423(2) 0.7871(10) 0.135(5) Uani 0.354(12) 1 d D U P A 1
H50A H 0.5754 0.3674 0.7766 0.162 Uiso 0.354(12) 1 calc R . P A 1
H50B H 0.5728 0.4690 0.7664 0.162 Uiso 0.354(12) 1 calc R . P A 1
C51 C 0.5879(13) 0.4394(18) 0.8438(10) 0.130(5) Uani 0.354(12) 1 d D U P A 1
H51A H 0.5513 0.4439 0.8548 0.157 Uiso 0.354(12) 1 calc R . P A 1
H51B H 0.6064 0.3941 0.8632 0.157 Uiso 0.354(12) 1 calc R . P A 1
C52 C 0.6168(10) 0.5234(19) 0.8495(12) 0.141(5) Uani 0.354(12) 1 d D U P A 1
H52A H 0.5945 0.5718 0.8384 0.169 Uiso 0.354(12) 1 calc R . P A 1
H52B H 0.6307 0.5329 0.8843 0.169 Uiso 0.354(12) 1 calc R . P A 1
C53 C 0.6567(3) 0.4296(5) 0.5409(3) 0.081(2) Uani 1 1 d . . . . .
H53A H 0.6303 0.4512 0.5641 0.097 Uiso 1 1 calc R . . . .
H53B H 0.6527 0.3675 0.5382 0.097 Uiso 1 1 calc R . . . .
C54 C 0.6487(3) 0.4698(7) 0.4901(3) 0.108(3) Uani 1 1 d . . . . .
H54A H 0.6273 0.4333 0.4670 0.130 Uiso 1 1 calc R . . . .
H54B H 0.6316 0.5257 0.4925 0.130 Uiso 1 1 calc R . . . .
C55 C 0.7038(4) 0.4781(7) 0.4733(3) 0.107(3) Uani 1 1 d . . . . .
H55A H 0.7157 0.4254 0.4572 0.129 Uiso 1 1 calc R . . . .
H55B H 0.7071 0.5257 0.4495 0.129 Uiso 1 1 calc R . . . .
C56 C 0.7343(3) 0.4947(5) 0.5215(3) 0.085(2) Uani 1 1 d . . . . .
H56A H 0.7709 0.4740 0.5195 0.101 Uiso 1 1 calc R . . . .
H56B H 0.7352 0.5560 0.5289 0.101 Uiso 1 1 calc R . . . .
C51A C 0.5656(5) 0.4774(9) 0.8132(8) 0.130(5) Uani 0.646(12) 1 d D . P A 2
H51C H 0.5441 0.4868 0.7818 0.157 Uiso 0.646(12) 1 calc R . P A 2
H51D H 0.5421 0.4765 0.8419 0.157 Uiso 0.646(12) 1 calc R . P A 2
C50A C 0.5964(5) 0.3949(9) 0.8104(9) 0.135(5) Uani 0.646(12) 1 d D . P A 2
H50C H 0.5834 0.3533 0.8347 0.162 Uiso 0.646(12) 1 calc R . P A 2
H50D H 0.5928 0.3705 0.7762 0.162 Uiso 0.646(12) 1 calc R . P A 2
C49A C 0.6531(5) 0.4174(6) 0.8231(8) 0.111(4) Uani 0.646(12) 1 d D . P A 2
H49C H 0.6624 0.4029 0.8586 0.133 Uiso 0.646(12) 1 calc R . P A 2
H49D H 0.6767 0.3860 0.8012 0.133 Uiso 0.646(12) 1 calc R . P A 2
C52A C 0.6069(5) 0.5451(9) 0.8202(9) 0.141(5) Uani 0.646(12) 1 d D . P A 2
H52C H 0.6013 0.5897 0.7944 0.169 Uiso 0.646(12) 1 calc R . P A 2
H52D H 0.6047 0.5712 0.8538 0.169 Uiso 0.646(12) 1 calc R . P A 2
O6 O 0.5419(7) 0.7429(15) 0.7667(8) 0.071(4) Uani 0.125 1 d D U P B -1
O7 O 0.4488(6) 0.7614(16) 0.7599(9) 0.066(7) Uani 0.125 1 d D . P B -1
C59 C 0.5419(7) 0.7429(15) 0.7667(8) 0.071(4) Uani 0.125 1 d . U P B -1
H6A H 0.5779 0.7610 0.7760 0.085 Uiso 0.125 1 d R . P B -1
H6B H 0.5544 0.6792 0.7463 0.085 Uiso 0.125 1 d R . P B -1
C57 C 0.5300(6) 0.7927(18) 0.7214(8) 0.066(5) Uani 0.25 1 d D U P B -1
H57A H 0.5469 0.7658 0.6926 0.079 Uiso 0.25 1 d R . P B -1
H57B H 0.5428 0.8516 0.7250 0.079 Uiso 0.25 1 d R . P B -1
C58 C 0.4708(6) 0.787(2) 0.7127(7) 0.071(6) Uani 0.25 1 d D U P B -1
H58A H 0.4575 0.8445 0.7038 0.085 Uiso 0.25 1 d R . P B -1
H58B H 0.4607 0.7486 0.6848 0.085 Uiso 0.25 1 d R . P B -1
C60 C 0.4931(10) 0.747(2) 0.7952(6) 0.081(6) Uani 0.25 1 d D U P B -1
H60A H 0.4866 0.6937 0.8137 0.097 Uiso 0.25 1 d R . P B -1
H60B H 0.4942 0.7938 0.8198 0.097 Uiso 0.25 1 d R . P B -1
C61 C 0.4488(6) 0.7614(16) 0.7599(9) 0.066(7) Uani 0.125 1 d . . P B -1
H7A H 0.4300 0.7084 0.7527 0.079 Uiso 0.125 1 d R . P B -1
H7B H 0.4255 0.8048 0.7711 0.079 Uiso 0.125 1 d R . P B -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Rb Rb -0.4688 1.6079 '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'
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'
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
O1 Rb1 C1 24.23(12) . . ?
O1 Rb1 C2 43.39(12) . . ?
O1 Rb1 C3 54.72(12) . . ?
O1 Rb1 C4 54.78(15) . . ?
O1 Rb1 C17 150.45(13) . 4_656 ?
O1 Rb1 C18 144.15(12) . 4_656 ?
O1 Rb1 C19 119.78(12) . 4_656 ?
O1 Rb1 C20 100.90(13) . 4_656 ?
O1 Rb1 C57 130.6(5) . . ?
O2 Rb1 O1 128.61(11) 4_656 . ?
O2 Rb1 C1 126.34(13) 4_656 . ?
O2 Rb1 C2 137.69(12) 4_656 . ?
O2 Rb1 C3 156.48(12) 4_656 . ?
O2 Rb1 C4 176.40(14) 4_656 . ?
O2 Rb1 C17 24.46(11) 4_656 4_656 ?
O2 Rb1 C18 43.63(11) 4_656 4_656 ?
O2 Rb1 C19 56.03(11) 4_656 4_656 ?
O2 Rb1 C20 55.96(12) 4_656 4_656 ?
O2 Rb1 C57 100.7(5) 4_656 . ?
O3 Rb1 O1 84.48(11) . . ?
O3 Rb1 O2 74.70(11) . 4_656 ?
O3 Rb1 C1 107.17(12) . . ?
O3 Rb1 C2 127.44(13) . . ?
O3 Rb1 C3 126.93(13) . . ?
O3 Rb1 C4 107.63(14) . . ?
O3 Rb1 C17 91.35(12) . 4_656 ?
O3 Rb1 C18 115.36(12) . 4_656 ?
O3 Rb1 C19 130.27(12) . 4_656 ?
O3 Rb1 C20 120.70(13) . 4_656 ?
O3 Rb1 C57 113.8(3) . . ?
C1 Rb1 C2 24.26(13) . . ?
C1 Rb1 C3 44.65(14) . . ?
C1 Rb1 C4 55.97(16) . . ?
C1 Rb1 C18 122.47(13) . 4_656 ?
C1 Rb1 C19 97.59(13) . 4_656 ?
C1 Rb1 C20 82.00(15) . 4_656 ?
C1 Rb1 C57 124.0(5) . . ?
C2 Rb1 C3 24.17(14) . . ?
C2 Rb1 C4 43.04(15) . . ?
C2 Rb1 C19 90.47(13) . 4_656 ?
C2 Rb1 C57 100.3(5) . . ?
C3 Rb1 C57 79.9(5) . . ?
C4 Rb1 C3 22.56(14) . . ?
C4 Rb1 C57 75.9(5) . . ?
C17 Rb1 C1 138.29(14) 4_656 . ?
C17 Rb1 C2 135.87(13) 4_656 . ?
C17 Rb1 C3 141.06(13) 4_656 . ?
C17 Rb1 C4 151.93(15) 4_656 . ?
C17 Rb1 C18 24.08(12) 4_656 4_656 ?
C17 Rb1 C19 45.41(12) 4_656 4_656 ?
C17 Rb1 C20 56.64(14) 4_656 4_656 ?
C17 Rb1 C57 77.6(5) 4_656 . ?
C18 Rb1 C2 113.07(13) 4_656 . ?
C18 Rb1 C3 117.47(13) 4_656 . ?
C18 Rb1 C4 133.15(15) 4_656 . ?
C18 Rb1 C19 24.88(12) 4_656 4_656 ?
C18 Rb1 C57 70.7(4) 4_656 . ?
C19 Rb1 C3 101.04(13) 4_656 . ?
C19 Rb1 C4 121.92(14) 4_656 . ?
C19 Rb1 C57 84.0(3) 4_656 . ?
C20 Rb1 C2 82.97(15) 4_656 . ?
C20 Rb1 C3 101.04(14) 4_656 . ?
C20 Rb1 C4 123.57(15) 4_656 . ?
C20 Rb1 C18 43.58(13) 4_656 4_656 ?
C20 Rb1 C19 22.74(13) 4_656 4_656 ?
C20 Rb1 C57 106.4(3) 4_656 . ?
O1 Rb2 O2 82.47(11) . . ?
O1 Rb2 O3 83.84(11) . . ?
O1 Rb2 O4 96.01(17) . . ?
O1 Rb2 C17 92.19(12) . . ?
O1 Rb2 C18 114.71(11) . . ?
O1 Rb2 C19 134.58(12) . . ?
O1 Rb2 C20 135.59(13) . . ?
O1 Rb2 C33 107.33(12) . . ?
O1 Rb2 C34 118.58(12) . . ?
O1 Rb2 C35 106.49(13) . . ?
O1 Rb2 C36 83.37(14) . . ?
O2 Rb2 O3 165.94(10) . . ?
O2 Rb2 O4 92.08(16) . . ?
O2 Rb2 C17 24.16(11) . . ?
O2 Rb2 C18 42.68(11) . . ?
O2 Rb2 C19 53.42(10) . . ?
O2 Rb2 C20 55.41(12) . . ?
O2 Rb2 C33 167.73(11) . . ?
O2 Rb2 C34 143.72(11) . . ?
O2 Rb2 C35 125.00(12) . . ?
O2 Rb2 C36 118.64(14) . . ?
O3 Rb2 O4 92.53(16) . . ?
O3 Rb2 C17 154.37(12) . . ?
O3 Rb2 C18 144.23(12) . . ?
O3 Rb2 C19 139.03(10) . . ?
O3 Rb2 C20 138.64(12) . . ?
O3 Rb2 C33 23.88(10) . . ?
O3 Rb2 C34 44.06(11) . . ?
O3 Rb2 C35 56.57(12) . . ?
O3 Rb2 C36 56.26(14) . . ?
O4 Rb2 C17 113.08(17) . . ?
O4 Rb2 C18 114.10(17) . . ?
O4 Rb2 C19 95.87(17) . . ?
O4 Rb2 C20 74.34(18) . . ?
O4 Rb2 C33 94.13(17) . . ?
O4 Rb2 C34 112.76(17) . . ?
O4 Rb2 C35 138.16(17) . . ?
O4 Rb2 C36 148.74(19) . . ?
C17 Rb2 C18 23.38(11) . . ?
C17 Rb2 C19 43.15(11) . . ?
C17 Rb2 C20 55.62(13) . . ?
C17 Rb2 C34 120.23(13) . . ?
C17 Rb2 C35 101.03(13) . . ?
C17 Rb2 C36 98.16(15) . . ?
C18 Rb2 C19 23.60(12) . . ?
C20 Rb2 C18 42.47(13) . . ?
C20 Rb2 C19 21.53(13) . . ?
C33 Rb2 C17 144.78(13) . . ?
C33 Rb2 C18 125.07(12) . . ?
C33 Rb2 C19 115.29(12) . . ?
C33 Rb2 C20 116.42(13) . . ?
C33 Rb2 C34 24.55(13) . . ?
C33 Rb2 C35 45.90(13) . . ?
C33 Rb2 C36 56.95(15) . . ?
C34 Rb2 C18 101.43(13) . . ?
C34 Rb2 C19 96.37(12) . . ?
C34 Rb2 C20 104.78(13) . . ?
C34 Rb2 C35 25.42(13) . . ?
C34 Rb2 C36 44.67(14) . . ?
C35 Rb2 C18 88.11(13) . . ?
C35 Rb2 C19 92.80(13) . . ?
C35 Rb2 C20 109.01(13) . . ?
C36 Rb2 C18 94.05(15) . . ?
C36 Rb2 C19 106.79(14) . . ?
C36 Rb2 C20 126.65(15) . . ?
C36 Rb2 C35 23.49(13) . . ?
O1 Rb3 O3 147.37(9) . 4_646 ?
O1 Rb3 C1 23.57(11) . . ?
O1 Rb3 C2 41.08(11) . . ?
O1 Rb3 C4 52.54(14) . . ?
O1 Rb3 C22 92.15(13) . . ?
O1 Rb3 C33 166.49(12) . 4_646 ?
O1 Rb3 C34 169.19(12) . 4_646 ?
O1 Rb3 C35 146.88(12) . 4_646 ?
O1 Rb3 C36 131.91(13) . 4_646 ?
O2 Rb3 O1 80.70(10) . . ?
O2 Rb3 O3 66.75(9) . 4_646 ?
O2 Rb3 O5 157.76(12) . . ?
O2 Rb3 C1 101.38(12) . . ?
O2 Rb3 C2 121.78(11) . . ?
O2 Rb3 C4 111.19(13) . . ?
O2 Rb3 C22 49.85(11) . . ?
O2 Rb3 C33 88.52(11) . 4_646 ?
O2 Rb3 C34 107.02(11) . 4_646 ?
O2 Rb3 C35 105.03(11) . 4_646 ?
O2 Rb3 C36 86.77(13) . 4_646 ?
O3 Rb3 C2 171.09(10) 4_646 . ?
O3 Rb3 C4 141.94(12) 4_646 . ?
O3 Rb3 C22 65.48(12) 4_646 . ?
O3 Rb3 C35 51.87(11) 4_646 4_646 ?
O3 Rb3 C36 51.37(12) 4_646 4_646 ?
O5 Rb3 O1 104.47(12) . . ?
O5 Rb3 O3 104.96(11) . 4_646 ?
O5 Rb3 C1 81.06(13) . . ?
O5 Rb3 C2 66.19(13) . . ?
O5 Rb3 C4 88.19(14) . . ?
O5 Rb3 C22 107.97(12) . . ?
O5 Rb3 C33 82.62(13) . 4_646 ?
O5 Rb3 C34 71.33(13) . 4_646 ?
O5 Rb3 C35 82.63(13) . 4_646 ?
O5 Rb3 C36 104.29(14) . 4_646 ?
C1 Rb3 O3 162.33(12) . 4_646 ?
C1 Rb3 C2 22.73(13) . . ?
C1 Rb3 C4 53.39(15) . . ?
C1 Rb3 C22 96.90(15) . . ?
C1 Rb3 C34 151.38(12) . 4_646 ?
C1 Rb3 C35 145.74(14) . 4_646 ?
C1 Rb3 C36 144.16(15) . 4_646 ?
C2 Rb3 C4 40.55(13) . . ?
C2 Rb3 C22 117.14(14) . . ?
C4 Rb3 C22 144.34(15) . . ?
C33 Rb3 O3 22.48(10) 4_646 4_646 ?
C33 Rb3 C1 158.22(13) 4_646 . ?
C33 Rb3 C2 148.61(12) 4_646 . ?
C33 Rb3 C4 140.28(14) 4_646 . ?
C33 Rb3 C22 74.60(14) 4_646 . ?
C33 Rb3 C34 24.29(12) 4_646 4_646 ?
C33 Rb3 C35 44.32(13) 4_646 4_646 ?
C33 Rb3 C36 54.75(14) 4_646 4_646 ?
C34 Rb3 O3 41.47(10) 4_646 4_646 ?
C34 Rb3 C2 130.70(12) 4_646 . ?
C34 Rb3 C4 116.81(15) 4_646 . ?
C34 Rb3 C22 98.62(14) 4_646 . ?
C34 Rb3 C35 24.69(12) 4_646 4_646 ?
C34 Rb3 C36 43.34(13) 4_646 4_646 ?
C35 Rb3 C2 123.55(13) 4_646 . ?
C35 Rb3 C4 96.27(14) 4_646 . ?
C35 Rb3 C22 116.79(14) 4_646 . ?
C35 Rb3 C36 22.45(13) 4_646 4_646 ?
C36 Rb3 C2 128.18(14) 4_646 . ?
C36 Rb3 C4 91.01(15) 4_646 . ?
C36 Rb3 C22 114.19(15) 4_646 . ?
Rb2 O1 Rb1 92.81(11) . . ?
Rb2 O1 Rb3 92.91(12) . . ?
Rb3 O1 Rb1 146.57(15) . . ?
C1 O1 Rb1 86.6(3) . . ?
C1 O1 Rb2 173.6(4) . . ?
C1 O1 Rb3 91.1(3) . . ?
Rb2 O2 Rb1 140.88(13) . 4_646 ?
Rb3 O2 Rb1 113.12(12) . 4_646 ?
Rb3 O2 Rb2 93.92(11) . . ?
C17 O2 Rb1 87.6(3) . 4_646 ?
C17 O2 Rb2 91.2(3) . . ?
C17 O2 Rb3 137.0(3) . . ?
Rb1 O3 Rb2 95.59(11) . . ?
Rb1 O3 Rb3 104.22(12) . 4_656 ?
Rb2 O3 Rb3 134.05(12) . 4_656 ?
C33 O3 Rb1 173.3(3) . . ?
C33 O3 Rb2 89.8(3) . . ?
C33 O3 Rb3 74.6(3) . 4_656 ?
C49 O4 Rb2 116.1(10) . . ?
C49 O4 C52 110.5(12) . . ?
C52 O4 Rb2 133.2(9) . . ?
C49A O4 Rb2 124.7(6) . . ?
C49A O4 C52A 108.4(8) . . ?
C52A O4 Rb2 126.9(7) . . ?
C53 O5 Rb3 121.9(4) . . ?
C53 O5 C56 109.4(5) . . ?
C56 O5 Rb3 125.7(4) . . ?
Rb1 C1 Rb3 124.14(17) . . ?
O1 C1 Rb1 69.2(3) . . ?
O1 C1 Rb3 65.4(3) . . ?
O1 C1 C2 124.0(5) . . ?
O1 C1 C5 117.0(5) . . ?
C2 C1 Rb1 86.8(3) . . ?
C2 C1 Rb3 92.8(4) . . ?
C2 C1 C5 119.0(5) . . ?
C5 C1 Rb1 117.1(3) . . ?
C5 C1 Rb3 111.5(3) . . ?
Rb1 C2 Rb3 108.49(14) . . ?
C1 C2 Rb1 69.0(3) . . ?
C1 C2 Rb3 64.5(3) . . ?
C1 C2 C3 127.8(5) . . ?
C3 C2 Rb1 82.3(3) . . ?
C3 C2 Rb3 86.4(3) . . ?
C2 C3 Rb1 73.5(3) . . ?
C2 C3 C11 115.4(5) . . ?
C4 C3 Rb1 77.0(4) . . ?
C4 C3 C2 126.9(6) . . ?
C4 C3 C11 117.7(6) . . ?
C11 C3 Rb1 125.4(4) . . ?
Rb1 C4 Rb3 106.07(18) . . ?
C3 C4 Rb1 80.5(4) . . ?
C3 C4 Rb3 86.0(4) . . ?
C6 C5 C1 123.1(5) . . ?
C10 C5 C1 120.1(5) . . ?
C10 C5 C6 116.8(6) . . ?
C7 C6 C5 121.0(6) . . ?
C6 C7 C8 120.7(7) . . ?
C9 C8 C7 118.4(7) . . ?
C8 C9 C10 120.9(7) . . ?
C9 C10 C5 122.2(7) . . ?
C12 C11 C3 120.5(5) . . ?
C16 C11 C3 122.5(6) . . ?
C16 C11 C12 117.1(6) . . ?
C13 C12 C11 121.4(7) . . ?
C14 C13 C12 120.3(7) . . ?
C13 C14 C15 119.6(7) . . ?
C14 C15 C16 120.3(7) . . ?
C15 C16 C11 121.3(7) . . ?
Rb1 C17 Rb2 119.30(17) 4_646 . ?
O2 C17 Rb1 68.0(3) . 4_646 ?
O2 C17 Rb2 64.6(3) . . ?
O2 C17 C18 124.7(5) . . ?
O2 C17 C21 116.8(4) . . ?
C18 C17 Rb1 87.3(3) . 4_646 ?
C18 C17 Rb2 90.1(3) . . ?
C18 C17 C21 118.4(5) . . ?
C21 C17 Rb1 114.1(3) . 4_646 ?
C21 C17 Rb2 120.0(3) . . ?
Rb1 C18 Rb2 105.87(14) 4_646 . ?
C17 C18 Rb1 68.7(3) . 4_646 ?
C17 C18 Rb2 66.5(3) . . ?
C17 C18 C19 127.1(5) . . ?
C19 C18 Rb1 79.1(3) . 4_646 ?
C19 C18 Rb2 84.6(3) . . ?
Rb1 C19 Rb2 101.51(12) 4_646 . ?
C18 C19 Rb1 76.0(3) . 4_646 ?
C18 C19 Rb2 71.9(3) . . ?
C18 C19 C27 116.1(5) . . ?
C20 C19 Rb1 76.1(3) . 4_646 ?
C20 C19 Rb2 70.1(3) . . ?
C20 C19 C18 126.3(5) . . ?
C20 C19 C27 117.6(5) . . ?
C27 C19 Rb1 122.0(3) . 4_646 ?
C27 C19 Rb2 136.5(3) . . ?
Rb1 C20 Rb2 107.49(15) 4_646 . ?
C19 C20 Rb1 81.2(4) . 4_646 ?
C19 C20 Rb2 88.4(4) . . ?
C22 C21 C17 118.0(5) . . ?
C26 C21 C17 122.8(5) . . ?
C26 C21 C22 119.1(5) . . ?
C21 C22 Rb3 97.0(3) . . ?
C21 C22 C23 120.2(6) . . ?
C23 C22 Rb3 124.2(4) . . ?
C24 C23 C22 119.4(7) . . ?
C25 C24 C23 119.7(6) . . ?
C24 C25 C26 121.5(7) . . ?
C25 C26 C21 120.1(6) . . ?
C28 C27 C19 121.2(5) . . ?
C32 C27 C19 121.1(5) . . ?
C32 C27 C28 117.7(5) . . ?
C27 C28 C29 121.0(6) . . ?
C30 C29 C28 120.2(6) . . ?
C31 C30 C29 119.7(6) . . ?
C30 C31 C32 120.6(6) . . ?
C27 C32 C31 120.8(6) . . ?
Rb2 C33 Rb3 127.40(16) . 4_656 ?
O3 C33 Rb2 66.4(3) . . ?
O3 C33 Rb3 82.9(3) . 4_656 ?
O3 C33 C34 124.0(5) . . ?
O3 C33 C37 116.3(4) . . ?
C34 C33 Rb2 82.6(3) . . ?
C34 C33 Rb3 80.8(3) . 4_656 ?
C34 C33 C37 119.7(4) . . ?
C37 C33 Rb2 125.4(3) . . ?
C37 C33 Rb3 106.0(3) . 4_656 ?
Rb2 C34 Rb3 120.94(14) . 4_656 ?
C33 C34 Rb2 72.8(3) . . ?
C33 C34 Rb3 74.9(3) . 4_656 ?
C33 C34 C35 126.8(4) . . ?
C35 C34 Rb2 78.4(3) . . ?
C35 C34 Rb3 83.5(3) . 4_656 ?
Rb2 C35 Rb3 115.78(15) . 4_656 ?
C34 C35 Rb2 76.2(3) . . ?
C34 C35 Rb3 71.8(3) . 4_656 ?
C34 C35 C43 115.7(4) . . ?
C36 C35 Rb2 77.8(4) . . ?
C36 C35 Rb3 79.3(4) . 4_656 ?
C36 C35 C34 126.8(5) . . ?
C36 C35 C43 117.5(5) . . ?
C43 C35 Rb2 119.3(4) . . ?
C43 C35 Rb3 124.6(4) . 4_656 ?
Rb2 C36 Rb3 115.76(17) . 4_656 ?
C35 C36 Rb2 78.7(4) . . ?
C35 C36 Rb3 78.3(4) . 4_656 ?
C38 C37 C33 118.6(5) . . ?
C38 C37 C42 117.2(5) . . ?
C42 C37 C33 124.0(5) . . ?
C39 C38 C37 121.3(6) . . ?
C40 C39 C38 120.6(6) . . ?
C41 C40 C39 119.1(6) . . ?
C40 C41 C42 120.9(6) . . ?
C41 C42 C37 120.9(5) . . ?
C44 C43 C35 120.2(6) . . ?
C48 C43 C35 121.6(5) . . ?
C48 C43 C44 118.2(6) . . ?
C43 C44 C45 119.0(7) . . ?
C46 C45 C44 121.3(7) . . ?
C47 C46 C45 118.6(6) . . ?
C46 C47 C48 121.4(6) . . ?
C43 C48 C47 121.4(6) . . ?
O4 C49 C50 101.6(14) . . ?
C49 C50 C51 89.9(19) . . ?
C52 C51 C50 102.2(13) . . ?
O4 C52 C51 97.9(14) . . ?
O5 C53 C54 107.4(6) . . ?
C55 C54 C53 102.4(6) . . ?
C56 C55 C54 102.6(7) . . ?
O5 C56 C55 105.9(6) . . ?
C52A C51A C50A 104.8(10) . . ?
C49A C50A C51A 106.0(10) . . ?
O4 C49A C50A 106.8(9) . . ?
O4 C52A C51A 108.4(9) . . ?
C57 O6 Rb1 77.7(11) . . ?
C57 O6 C60 104.6(11) . . ?
C60 O6 Rb1 165.7(18) . . ?
C60 O7 C58 106.7(11) . . ?
O6 C57 Rb1 78.1(11) . . ?
O6 C57 C58 105.4(9) . . ?
C58 C57 Rb1 168(2) . . ?
O7 C58 C57 107.5(10) . . ?
O7 C60 O6 108.5(11) . . ?
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 O1 2.943(4) . ?
Rb1 O2 2.906(4) 4_656 ?
Rb1 O3 2.685(3) . ?
Rb1 C1 3.143(5) . ?
Rb1 C2 3.362(5) . ?
Rb1 C3 3.473(6) . ?
Rb1 C4 3.431(7) . ?
Rb1 C17 3.131(5) 4_656 ?
Rb1 C18 3.358(6) 4_656 ?
Rb1 C19 3.398(5) 4_656 ?
Rb1 C20 3.338(6) 4_656 ?
Rb1 C57 3.476(16) . ?
Rb2 O1 2.770(4) . ?
Rb2 O2 2.865(4) . ?
Rb2 O3 2.899(4) . ?
Rb2 O4 2.982(6) . ?
Rb2 C17 3.170(5) . ?
Rb2 C18 3.456(5) . ?
Rb2 C19 3.621(5) . ?
Rb2 C20 3.405(6) . ?
Rb2 C33 3.164(5) . ?
Rb2 C34 3.285(5) . ?
Rb2 C35 3.313(5) . ?
Rb2 C36 3.302(7) . ?
Rb3 O1 2.938(4) . ?
Rb3 O2 2.797(3) . ?
Rb3 O3 3.324(4) 4_646 ?
Rb3 O5 2.890(4) . ?
Rb3 C1 3.231(6) . ?
Rb3 C2 3.576(6) . ?
Rb3 C4 3.616(7) . ?
Rb3 C22 3.673(6) . ?
Rb3 C33 3.230(5) 4_646 ?
Rb3 C34 3.303(5) 4_646 ?
Rb3 C35 3.453(6) 4_646 ?
Rb3 C36 3.465(7) 4_646 ?
O1 C1 1.292(6) . ?
O2 Rb1 2.905(4) 4_646 ?
O2 C17 1.298(6) . ?
O3 Rb3 3.324(4) 4_656 ?
O3 C33 1.281(6) . ?
O4 C49 1.426(9) . ?
O4 C52 1.442(10) . ?
O4 C49A 1.433(8) . ?
O4 C52A 1.445(9) . ?
O5 C53 1.406(8) . ?
O5 C56 1.418(8) . ?
C1 C2 1.384(7) . ?
C1 C5 1.495(8) . ?
C2 C3 1.435(8) . ?
C3 C4 1.351(8) . ?
C3 C11 1.511(8) . ?
C5 C6 1.407(8) . ?
C5 C10 1.383(8) . ?
C6 C7 1.368(9) . ?
C7 C8 1.403(11) . ?
C8 C9 1.363(11) . ?
C9 C10 1.373(10) . ?
C11 C12 1.398(9) . ?
C11 C16 1.395(9) . ?
C12 C13 1.396(9) . ?
C13 C14 1.371(10) . ?
C14 C15 1.380(11) . ?
C15 C16 1.394(9) . ?
C17 Rb1 3.131(5) 4_646 ?
C17 C18 1.372(6) . ?
C17 C21 1.506(7) . ?
C18 Rb1 3.358(6) 4_646 ?
C18 C19 1.456(7) . ?
C19 Rb1 3.398(5) 4_646 ?
C19 C20 1.329(8) . ?
C19 C27 1.501(7) . ?
C20 Rb1 3.338(6) 4_646 ?
C21 C22 1.393(8) . ?
C21 C26 1.384(8) . ?
C22 C23 1.400(8) . ?
C23 C24 1.398(11) . ?
C24 C25 1.354(11) . ?
C25 C26 1.383(9) . ?
C27 C28 1.393(8) . ?
C27 C32 1.372(8) . ?
C28 C29 1.396(8) . ?
C29 C30 1.363(10) . ?
C30 C31 1.361(10) . ?
C31 C32 1.403(8) . ?
C33 Rb3 3.229(5) 4_656 ?
C33 C34 1.376(7) . ?
C33 C37 1.491(7) . ?
C34 Rb3 3.303(5) 4_656 ?
C34 C35 1.452(7) . ?
C35 Rb3 3.453(6) 4_656 ?
C35 C36 1.347(7) . ?
C35 C43 1.490(8) . ?
C36 Rb3 3.465(7) 4_656 ?
C37 C38 1.390(8) . ?
C37 C42 1.405(7) . ?
C38 C39 1.389(8) . ?
C39 C40 1.379(9) . ?
C40 C41 1.375(9) . ?
C41 C42 1.385(8) . ?
C43 C44 1.407(9) . ?
C43 C48 1.385(8) . ?
C44 C45 1.416(10) . ?
C45 C46 1.387(10) . ?
C46 C47 1.364(9) . ?
C47 C48 1.386(8) . ?
C49 C50 1.526(10) . ?
C50 C51 1.534(10) . ?
C51 C52 1.521(10) . ?
C53 C54 1.501(10) . ?
C54 C55 1.495(11) . ?
C55 C56 1.494(10) . ?
C51A C50A 1.525(9) . ?
C51A C52A 1.506(9) . ?
C50A C49A 1.509(9) . ?
O6 C57 1.462(10) . ?
O6 C60 1.483(10) . ?
O7 C58 1.456(9) . ?
O7 C60 1.455(10) . ?
C57 C58 1.515(9) . ?
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 O1 C1 Rb3 -146.63(15) . . . . ?
Rb1 O1 C1 C2 -70.8(6) . . . . ?
Rb1 O1 C1 C5 110.7(4) . . . . ?
Rb1 O2 C17 Rb2 -140.88(13) 4_646 . . . ?
Rb1 O2 C17 C18 -69.9(5) 4_646 . . . ?
Rb1 O2 C17 C21 106.8(4) 4_646 . . . ?
Rb1 C1 C2 Rb3 -124.06(17) . . . . ?
Rb1 C1 C2 C3 -61.3(6) . . . . ?
Rb1 C1 C5 C6 -82.5(6) . . . . ?
Rb1 C1 C5 C10 96.5(6) . . . . ?
Rb1 C2 C3 C4 -58.9(7) . . . . ?
Rb1 C2 C3 C11 121.9(5) . . . . ?
Rb1 C3 C4 Rb3 -107.05(13) . . . . ?
Rb1 C3 C11 C12 48.1(7) . . . . ?
Rb1 C3 C11 C16 -132.0(5) . . . . ?
Rb1 C17 C18 Rb2 -119.33(16) 4_646 . . . ?
Rb1 C17 C18 C19 -56.6(6) 4_646 . . . ?
Rb1 C17 C21 C22 41.0(6) 4_646 . . . ?
Rb1 C17 C21 C26 -137.8(5) 4_646 . . . ?
Rb1 C18 C19 Rb2 -107.34(11) 4_646 . . . ?
Rb1 C18 C19 C20 -60.6(6) 4_646 . . . ?
Rb1 C18 C19 C27 119.0(4) 4_646 . . . ?
Rb1 C19 C20 Rb2 -107.97(12) 4_646 . . . ?
Rb1 C19 C27 C28 51.2(7) 4_646 . . . ?
Rb1 C19 C27 C32 -128.0(5) 4_646 . . . ?
Rb1 O6 C57 C58 168(2) . . . . ?
Rb1 O6 C60 O7 123(4) . . . . ?
Rb1 C57 C58 O7 124(5) . . . . ?
Rb2 O2 C17 Rb1 140.88(13) . . . 4_646 ?
Rb2 O2 C17 C18 71.0(5) . . . . ?
Rb2 O2 C17 C21 -112.3(4) . . . . ?
Rb2 O3 C33 Rb3 136.25(11) . . . 4_656 ?
Rb2 O3 C33 C34 62.4(5) . . . . ?
Rb2 O3 C33 C37 -119.3(4) . . . . ?
Rb2 O4 C49 C50 -152.8(16) . . . . ?
Rb2 O4 C52 C51 -168.5(14) . . . . ?
Rb2 O4 C49A C50A -156.2(10) . . . . ?
Rb2 O4 C52A C51A 161.1(11) . . . . ?
Rb2 C17 C18 Rb1 119.33(16) . . . 4_646 ?
Rb2 C17 C18 C19 62.7(6) . . . . ?
Rb2 C17 C21 C22 -110.2(5) . . . . ?
Rb2 C17 C21 C26 71.0(6) . . . . ?
Rb2 C18 C19 Rb1 107.34(11) . . . 4_646 ?
Rb2 C18 C19 C20 46.7(6) . . . . ?
Rb2 C18 C19 C27 -133.6(4) . . . . ?
Rb2 C19 C20 Rb1 107.97(12) . . . 4_646 ?
Rb2 C19 C27 C28 -128.9(5) . . . . ?
Rb2 C19 C27 C32 51.9(8) . . . . ?
Rb2 C33 C34 Rb3 129.88(12) . . . 4_656 ?
Rb2 C33 C34 C35 60.3(5) . . . . ?
Rb2 C33 C37 C38 -58.1(6) . . . . ?
Rb2 C33 C37 C42 126.4(5) . . . . ?
Rb2 C34 C35 Rb3 123.49(11) . . . 4_656 ?
Rb2 C34 C35 C36 62.9(6) . . . . ?
Rb2 C34 C35 C43 -116.1(5) . . . . ?
Rb2 C35 C36 Rb3 119.60(12) . . . 4_656 ?
Rb2 C35 C43 C44 143.1(5) . . . . ?
Rb2 C35 C43 C48 -36.0(6) . . . . ?
Rb3 O1 C1 Rb1 146.63(15) . . . . ?
Rb3 O1 C1 C2 75.9(6) . . . . ?
Rb3 O1 C1 C5 -102.7(4) . . . . ?
Rb3 O2 C17 Rb1 -122.1(4) . . . 4_646 ?
Rb3 O2 C17 Rb2 97.1(4) . . . . ?
Rb3 O2 C17 C18 168.0(4) . . . . ?
Rb3 O2 C17 C21 -15.3(7) . . . . ?
Rb3 O3 C33 Rb2 -136.25(11) 4_656 . . . ?
Rb3 O3 C33 C34 -73.9(5) 4_656 . . . ?
Rb3 O3 C33 C37 104.4(4) 4_656 . . . ?
Rb3 O5 C53 C54 156.3(5) . . . . ?
Rb3 O5 C56 C55 -177.5(5) . . . . ?
Rb3 C1 C2 Rb1 124.06(17) . . . . ?
Rb3 C1 C2 C3 62.8(6) . . . . ?
Rb3 C1 C5 C6 125.8(5) . . . . ?
Rb3 C1 C5 C10 -55.1(7) . . . . ?
Rb3 C2 C3 Rb1 109.22(11) . . . . ?
Rb3 C2 C3 C4 50.3(7) . . . . ?
Rb3 C2 C3 C11 -128.9(4) . . . . ?
Rb3 C22 C23 C24 124.2(6) . . . . ?
Rb3 C33 C34 Rb2 -129.88(12) 4_656 . . . ?
Rb3 C33 C34 C35 -69.5(5) 4_656 . . . ?
Rb3 C33 C37 C38 110.5(5) 4_656 . . . ?
Rb3 C33 C37 C42 -65.0(6) 4_656 . . . ?
Rb3 C34 C35 Rb2 -123.49(11) 4_656 . . . ?
Rb3 C34 C35 C36 -60.6(6) 4_656 . . . ?
Rb3 C34 C35 C43 120.4(4) 4_656 . . . ?
Rb3 C35 C36 Rb2 -119.60(12) 4_656 . . . ?
Rb3 C35 C43 C44 -43.8(7) 4_656 . . . ?
Rb3 C35 C43 C48 137.0(4) 4_656 . . . ?
O1 C1 C2 Rb1 62.1(5) . . . . ?
O1 C1 C2 Rb3 -61.9(5) . . . . ?
O1 C1 C2 C3 0.8(10) . . . . ?
O1 C1 C5 C6 -161.7(6) . . . . ?
O1 C1 C5 C10 17.3(8) . . . . ?
O2 C17 C18 Rb1 60.7(5) . . . 4_646 ?
O2 C17 C18 Rb2 -58.7(5) . . . . ?
O2 C17 C18 C19 4.0(9) . . . . ?
O2 C17 C21 C22 -35.4(7) . . . . ?
O2 C17 C21 C26 145.8(5) . . . . ?
O3 C33 C34 Rb2 -54.9(5) . . . . ?
O3 C33 C34 Rb3 75.0(5) . . . 4_656 ?
O3 C33 C34 C35 5.4(9) . . . . ?
O3 C33 C37 C38 20.5(7) . . . . ?
O3 C33 C37 C42 -155.0(5) . . . . ?
O4 C49 C50 C51 -53(2) . . . . ?
O5 C53 C54 C55 24.8(10) . . . . ?
C1 C2 C3 Rb1 55.7(6) . . . . ?
C1 C2 C3 C4 -3.2(11) . . . . ?
C1 C2 C3 C11 177.6(6) . . . . ?
C1 C5 C6 C7 -179.1(6) . . . . ?
C1 C5 C10 C9 -179.9(7) . . . . ?
C2 C1 C5 C6 19.7(9) . . . . ?
C2 C1 C5 C10 -161.3(6) . . . . ?
C2 C3 C4 Rb1 57.5(6) . . . . ?
C2 C3 C4 Rb3 -49.6(6) . . . . ?
C2 C3 C11 C12 -39.2(8) . . . . ?
C2 C3 C11 C16 140.7(6) . . . . ?
C3 C11 C12 C13 178.6(6) . . . . ?
C3 C11 C16 C15 -178.1(6) . . . . ?
C4 C3 C11 C12 141.6(6) . . . . ?
C4 C3 C11 C16 -38.5(9) . . . . ?
C5 C1 C2 Rb1 -119.4(5) . . . . ?
C5 C1 C2 Rb3 116.5(5) . . . . ?
C5 C1 C2 C3 179.3(6) . . . . ?
C5 C6 C7 C8 -1.5(11) . . . . ?
C6 C5 C10 C9 -0.8(11) . . . . ?
C6 C7 C8 C9 0.0(13) . . . . ?
C7 C8 C9 C10 1.0(15) . . . . ?
C8 C9 C10 C5 -0.6(14) . . . . ?
C10 C5 C6 C7 1.8(10) . . . . ?
C11 C3 C4 Rb1 -123.4(5) . . . . ?
C11 C3 C4 Rb3 129.6(5) . . . . ?
C11 C12 C13 C14 -0.2(10) . . . . ?
C12 C11 C16 C15 1.8(9) . . . . ?
C12 C13 C14 C15 1.1(11) . . . . ?
C13 C14 C15 C16 -0.5(11) . . . . ?
C14 C15 C16 C11 -0.9(10) . . . . ?
C16 C11 C12 C13 -1.2(9) . . . . ?
C17 C18 C19 Rb1 52.4(5) . . . 4_646 ?
C17 C18 C19 Rb2 -54.9(5) . . . . ?
C17 C18 C19 C20 -8.2(10) . . . . ?
C17 C18 C19 C27 171.4(5) . . . . ?
C17 C21 C22 Rb3 46.0(5) . . . . ?
C17 C21 C22 C23 -177.4(5) . . . . ?
C17 C21 C26 C25 176.7(6) . . . . ?
C18 C17 C21 C22 141.5(5) . . . . ?
C18 C17 C21 C26 -37.3(8) . . . . ?
C18 C19 C20 Rb1 60.6(6) . . . 4_646 ?
C18 C19 C20 Rb2 -47.4(6) . . . . ?
C18 C19 C27 C28 -38.1(8) . . . . ?
C18 C19 C27 C32 142.7(6) . . . . ?
C19 C27 C28 C29 -178.6(6) . . . . ?
C19 C27 C32 C31 178.7(7) . . . . ?
C20 C19 C27 C28 141.5(6) . . . . ?
C20 C19 C27 C32 -37.6(8) . . . . ?
C21 C17 C18 Rb1 -116.0(5) . . . 4_646 ?
C21 C17 C18 Rb2 124.7(5) . . . . ?
C21 C17 C18 C19 -172.7(5) . . . . ?
C21 C22 C23 C24 -0.2(10) . . . . ?
C22 C21 C26 C25 -2.1(9) . . . . ?
C22 C23 C24 C25 -0.3(11) . . . . ?
C23 C24 C25 C26 -0.4(12) . . . . ?
C24 C25 C26 C21 1.6(11) . . . . ?
C26 C21 C22 Rb3 -135.2(5) . . . . ?
C26 C21 C22 C23 1.4(9) . . . . ?
C27 C19 C20 Rb1 -119.1(5) . . . 4_646 ?
C27 C19 C20 Rb2 133.0(4) . . . . ?
C27 C28 C29 C30 -0.2(10) . . . . ?
C28 C27 C32 C31 -0.5(10) . . . . ?
C28 C29 C30 C31 -0.3(12) . . . . ?
C29 C30 C31 C32 0.5(13) . . . . ?
C30 C31 C32 C27 -0.1(13) . . . . ?
C32 C27 C28 C29 0.6(9) . . . . ?
C33 C34 C35 Rb2 -57.9(5) . . . . ?
C33 C34 C35 Rb3 65.6(5) . . . 4_656 ?
C33 C34 C35 C36 4.9(10) . . . . ?
C33 C34 C35 C43 -174.1(5) . . . . ?
C33 C37 C38 C39 -177.6(6) . . . . ?
C33 C37 C42 C41 177.0(6) . . . . ?
C34 C33 C37 C38 -161.1(5) . . . . ?
C34 C33 C37 C42 23.4(8) . . . . ?
C34 C35 C36 Rb2 -62.2(6) . . . . ?
C34 C35 C36 Rb3 57.4(6) . . . 4_656 ?
C34 C35 C43 C44 -128.8(6) . . . . ?
C34 C35 C43 C48 52.1(7) . . . . ?
C35 C43 C44 C45 179.3(6) . . . . ?
C35 C43 C48 C47 178.5(5) . . . . ?
C36 C35 C43 C44 52.1(8) . . . . ?
C36 C35 C43 C48 -127.0(6) . . . . ?
C37 C33 C34 Rb2 126.8(5) . . . . ?
C37 C33 C34 Rb3 -103.3(4) . . . 4_656 ?
C37 C33 C34 C35 -172.8(5) . . . . ?
C37 C38 C39 C40 0.9(12) . . . . ?
C38 C37 C42 C41 1.4(9) . . . . ?
C38 C39 C40 C41 0.4(12) . . . . ?
C39 C40 C41 C42 -0.7(11) . . . . ?
C40 C41 C42 C37 -0.2(10) . . . . ?
C42 C37 C38 C39 -1.8(10) . . . . ?
C43 C35 C36 Rb2 116.8(5) . . . . ?
C43 C35 C36 Rb3 -123.6(5) . . . 4_656 ?
C43 C44 C45 C46 2.6(12) . . . . ?
C44 C43 C48 C47 -0.6(9) . . . . ?
C44 C45 C46 C47 -1.6(12) . . . . ?
C45 C46 C47 C48 -0.6(10) . . . . ?
C46 C47 C48 C43 1.7(9) . . . . ?
C48 C43 C44 C45 -1.5(10) . . . . ?
C49 O4 C52 C51 5(3) . . . . ?
C49 C50 C51 C52 58(3) . . . . ?
C50 C51 C52 O4 -41(3) . . . . ?
C52 O4 C49 C50 32(3) . . . . ?
C53 O5 C56 C55 -17.1(9) . . . . ?
C53 C54 C55 C56 -33.8(10) . . . . ?
C54 C55 C56 O5 32.1(10) . . . . ?
C56 O5 C53 C54 -5.0(9) . . . . ?
C51A C50A C49A O4 -20(2) . . . . ?
C50A C51A C52A O4 7(2) . . . . ?
C49A O4 C52A C51A -19.8(19) . . . . ?
C52A O4 C49A C50A 24.6(18) . . . . ?
C52A C51A C50A C49A 8(2) . . . . ?
O6 C57 C58 O7 19(3) . . . . ?
C57 O6 C60 O7 26(3) . . . . ?
C58 O7 C60 O6 -14(3) . . . . ?
C60 O6 C57 Rb1 165.5(19) . . . . ?
C60 O6 C57 C58 -27(3) . . . . ?
C60 O7 C58 C57 -3(4) . . . . ?
