# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1532141'
_audit_update_record             
;
2017-02-23 deposited with the CCDC.
2017-05-19 downloaded from the CCDC.
;

_audit_creation_date             2016-07-25
_audit_block_code                10171_DOPT_Cs_Tetraglyme_Wombacher_100K

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'p -1'
_symmetry_space_group_name_Hall  '-p 1'
_symmetry_Int_Tables_number      2

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 -1.00 0.0850
1.00 0.00 1.00 0.1770
0.00 -1.00 -2.00 0.1250
3.00 -2.00 -1.00 0.1430
-1.00 -2.00 2.00 0.1120
-1.00 -1.00 4.00 0.1600
1.00 3.00 -4.00 0.1530
1.00 0.00 4.00 0.1410
0.00 2.00 3.00 0.1690
-1.00 3.00 0.00 0.1410
1.00 -3.00 0.00 0.1230
0.00 -1.00 3.00 0.1160
3.00 3.00 -4.00 0.1820
1.00 2.00 1.00 0.1840
1.00 0.00 -1.00 0.1690
-1.00 0.00 -1.00 0.0850
1.00 0.00 1.00 0.1770
0.00 1.00 2.00 0.2400
0.00 -1.00 -2.00 0.1250
3.00 -2.00 -1.00 0.1430
-1.00 -2.00 2.00 0.1120
1.00 3.00 1.00 0.2000
-1.00 -1.00 4.00 0.1600
1.00 3.00 -4.00 0.1530
_diffrn_radiation_source         1\mS
_diffrn_radiation_monochromator  'Incoatec Helios mirrors'
_exptl_special_details           
;
 Crystal mounted on a MiTeGen loop using Perfluoropolyether PFO-XR75
;


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
"catena(bis(2,5,8,11,14-Pentaoxapentadecane-caesium)- diindeno[1,2,3-fg:1',2',3'-op]tetracene)"

_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H56 Cs2 O10'
_chemical_formula_sum            'C50 H56 Cs2 O10'
_chemical_formula_weight         1082.76

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'
Cs Cs -0.3680 2.1192 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1914(14)
_cell_length_b                   11.5224(14)
_cell_length_c                   20.297(2)
_cell_angle_alpha                74.5693(19)
_cell_angle_beta                 77.5731(19)
_cell_angle_gamma                73.379(2)
_cell_volume                     2390.0(5)
_cell_formula_units_Z            2


_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9739
_cell_measurement_theta_min      2.6413
_cell_measurement_theta_max      36.2642

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_F_000             1092
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.354
_exptl_crystal_size_mid          0.352
_exptl_crystal_size_min          0.344
_exptl_absorpt_coefficient_mu    1.581
_shelx_estimated_absorpt_T_min   0.604
_shelx_estimated_absorpt_T_max   0.612

_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.67407
_exptl_absorpt_correction_T_max  0.74870
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2012)'
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           Mo-K\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker-AXS Kappa Mach3 APEX-II'
_diffrn_measurement_method       'CCD φ- and ω-scans'
_diffrn_detector_area_resol_mean 66.67
_diffrn_reflns_number            92073
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         3.309
_diffrn_reflns_theta_max         36.313
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             22883
_reflns_number_gt                17653
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker AXS, 2005-2013)'
_computing_cell_refinement       'SAINT software (Bruker AXS, 2004)'
_computing_data_reduction        'SAINT software (Bruker AXS, 2004)'
_computing_structure_solution    'SHELXT (G. M. Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (G. M. Sheldrick, 2015)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 1997-2014)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.

 The minimum and maximum estimated transmissions from the multi-scan
 scaling are 0.6027 and 0.7921 (SADABS).

INTENSITY STATISTICS FOR DATASET

 Resolution   #Data #Theory %Complete Redundancy Mean I Mean I/s Rmerge  Rsigma

  Inf - 2.44     350    353     99.2     6.09    104.07   80.55  0.0196  0.0102
 2.44 - 1.63     799    799    100.0     6.25     54.06   71.68  0.0193  0.0109
 1.63 - 1.29    1179   1179    100.0     6.14     33.96   59.58  0.0210  0.0122
 1.29 - 1.13    1123   1123    100.0     5.79     24.28   50.13  0.0228  0.0142
 1.13 - 1.02    1266   1266    100.0     5.26     16.02   39.53  0.0279  0.0182
 1.02 - 0.95    1105   1105    100.0     4.90     13.15   32.92  0.0322  0.0216
 0.95 - 0.89    1265   1265    100.0     4.61     10.41   27.27  0.0367  0.0259
 0.89 - 0.85    1063   1063    100.0     4.31      8.25   22.47  0.0427  0.0320
 0.85 - 0.81    1267   1267    100.0     4.12      6.71   19.07  0.0482  0.0384
 0.81 - 0.78    1133   1133    100.0     3.91      5.52   15.90  0.0553  0.0466
 0.78 - 0.75    1309   1309    100.0     3.76      4.93   13.98  0.0599  0.0536
 0.75 - 0.73    1020   1020    100.0     3.61      4.57   12.57  0.0646  0.0598
 0.73 - 0.71    1118   1118    100.0     3.45      3.84   10.78  0.0741  0.0715
 0.71 - 0.69    1243   1245     99.8     3.35      3.19    9.08  0.0854  0.0850
 0.69 - 0.67    1401   1407     99.6     3.19      2.63    7.58  0.0992  0.1046
 0.67 - 0.66     759    762     99.6     3.09      2.46    7.09  0.1062  0.1145
 0.66 - 0.64    1633   1659     98.4     3.02      1.92    5.71  0.1322  0.1453
 0.64 - 0.63     924    940     98.3     2.85      1.97    5.53  0.1273  0.1500
 0.63 - 0.62     957    979     97.8     2.80      1.61    4.57  0.1557  0.1845
 0.62 - 0.61    1017   1045     97.3     2.76      1.53    4.15  0.1654  0.1964
 0.61 - 0.60     969   1130     85.8     2.07      1.39    3.60  0.1809  0.2445
#------------------------------------------------------------------------------
 0.70 - 0.60    8326   8589     96.9     2.88      2.03    5.80  0.1235  0.1431
  Inf - 0.60   22900  23167     98.8     3.98     11.04   21.66  0.0306  0.0283
#-------------------------------------------------------------------------------

 The diindeno[1,2,3-fg:1',2',3'-op]tetracene dianions are slightly disordered 
 over two positions. The disorder was modelled by allocating two positions to
 the central C atom and allowing the occupancies to vary subject to a total 
 occupancy of 1. Accordingly, one dianion in the unit cell was more disordered 
 than the other [25.5(9) percent vs. 14.7(9) percent disorder].

 Several low-angle reflections were shadowed by the beamstop and removed
 from the data set before the final refinement cycles.

 Highest peak    3.20  at  0.4356  0.3425  0.1490  [  0.60 A from CS2 ]
 Deepest hole   -2.59  at  0.3773  0.2747  0.1509  [  0.55 A from CS2 ]
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0362P)²+4.6289P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         22883
_refine_ls_number_parameters     582
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0431
_refine_ls_wR_factor_ref         0.1101
_refine_ls_wR_factor_gt          0.0984
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
C1A C 0.9530(2) 0.5510(2) 0.48907(12) 0.0192(6) Uani 0.853(9) 1 d . . P . .
C2 C 0.9818(3) 0.6637(2) 0.44953(11) 0.0268(5) Uani 1 1 d . . . . .
C3 C 0.8588(3) 0.7396(3) 0.43808(12) 0.0292(5) Uani 1 1 d . . . . .
C4 C 0.8192(3) 0.8650(3) 0.40243(16) 0.0388(6) Uani 1 1 d . . . . .
H4 H 0.8796 0.9115 0.3791 0.047 Uiso 1 1 calc R U . . .
C5 C 0.6908(4) 0.9189(4) 0.4021(2) 0.0557(10) Uani 1 1 d . . . . .
H5 H 0.6641 1.0039 0.3804 0.067 Uiso 1 1 calc R U . . .
C6 C 0.6012(4) 0.8513(4) 0.4330(2) 0.0540(9) Uani 1 1 d . . . . .
H6 H 0.5148 0.8898 0.4296 0.065 Uiso 1 1 calc R U . . .
C7 C 0.6345(3) 0.7286(3) 0.46858(16) 0.0391(6) Uani 1 1 d . . . . .
H7 H 0.5713 0.6849 0.4907 0.047 Uiso 1 1 calc R U . . .
C8 C 0.7639(3) 0.6693(3) 0.47152(12) 0.0294(5) Uani 1 1 d . . . . .
C9 C 0.8250(2) 0.5458(3) 0.50400(11) 0.0261(4) Uani 1 1 d . . . . .
C10 C 0.7904(3) 0.4317(3) 0.54228(12) 0.0280(5) Uani 1 1 d . . . . .
C11 C 0.6652(3) 0.4170(3) 0.55621(14) 0.0343(5) Uani 1 1 d . . . . .
H11 H 0.5997 0.4848 0.5394 0.041 Uiso 1 1 calc R U . . .
C12 C 0.6355(3) 0.3067(3) 0.59349(16) 0.0413(7) Uani 1 1 d . . . . .
H12 H 0.5504 0.3004 0.6027 0.050 Uiso 1 1 calc R U . . .
C13 C 0.7297(3) 0.2056(3) 0.61744(16) 0.0424(7) Uani 1 1 d . . . . .
H13 H 0.7091 0.1298 0.6425 0.051 Uiso 1 1 calc R U . . .
C14 C 0.8537(3) 0.2145(3) 0.60492(14) 0.0351(6) Uani 1 1 d . . . . .
H14 H 0.9168 0.1445 0.6223 0.042 Uiso 1 1 calc R U . . .
C15 C 0.8894(3) 0.3250(2) 0.56699(11) 0.0272(4) Uani 1 1 d . . . . .
C16A C 0.5321(3) 0.5367(2) 1.00777(13) 0.0159(6) Uani 0.745(9) 1 d . . P . .
C17 C 0.6604(2) 0.4879(3) 1.01785(11) 0.0267(5) Uani 1 1 d . . . . .
C18 C 0.6857(2) 0.5961(2) 1.02867(11) 0.0274(5) Uani 1 1 d . . . . .
C19 C 0.7967(3) 0.6140(3) 1.04361(13) 0.0332(5) Uani 1 1 d . . . . .
H19 H 0.8710 0.5485 1.0455 0.040 Uiso 1 1 calc R U . . .
C20 C 0.7965(3) 0.7279(3) 1.05551(16) 0.0391(6) Uani 1 1 d . . . . .
H20 H 0.8707 0.7387 1.0661 0.047 Uiso 1 1 calc R U . . .
C21 C 0.6890(3) 0.8262(3) 1.05215(17) 0.0416(7) Uani 1 1 d . . . . .
H21 H 0.6913 0.9029 1.0603 0.050 Uiso 1 1 calc R U . . .
C22 C 0.5779(3) 0.8134(3) 1.03693(14) 0.0332(5) Uani 1 1 d . . . . .
H22 H 0.5058 0.8813 1.0344 0.040 Uiso 1 1 calc R U . . .
C23 C 0.5731(2) 0.6991(2) 1.02524(11) 0.0271(4) Uani 1 1 d . . . . .
C24 C 0.4704(3) 0.6619(2) 1.01163(11) 0.0253(4) Uani 1 1 d . . . . .
C25 C 0.3426(2) 0.7176(2) 0.99821(11) 0.0268(5) Uani 1 1 d . . . . .
C26 C 0.2798(3) 0.8423(3) 0.99867(13) 0.0319(5) Uani 1 1 d . . . . .
H26 H 0.3228 0.8937 1.0093 0.038 Uiso 1 1 calc R U . . .
C27 C 0.1574(3) 0.8930(3) 0.98416(15) 0.0354(6) Uani 1 1 d . . . . .
H27 H 0.1177 0.9773 0.9853 0.043 Uiso 1 1 calc R U . . .
C28 C 0.0932(3) 0.8194(3) 0.96795(14) 0.0352(6) Uani 1 1 d . . . . .
H28 H 0.0099 0.8540 0.9573 0.042 Uiso 1 1 calc R U . . .
C29 C 0.1506(3) 0.6957(3) 0.96730(12) 0.0310(5) Uani 1 1 d . . . . .
H29 H 0.1051 0.6468 0.9565 0.037 Uiso 1 1 calc R U . . .
C30 C 0.2746(2) 0.6401(3) 0.98212(11) 0.0270(5) Uani 1 1 d . . . . .
C31 C 1.2457(4) 0.3506(3) 0.7150(2) 0.0495(8) Uani 1 1 d . . . . .
H31A H 1.2419 0.3074 0.7643 0.059 Uiso 1 1 calc R U . . .
H31B H 1.3104 0.3064 0.6826 0.059 Uiso 1 1 calc R U . . .
C32 C 1.2906(3) 0.5301(3) 0.63766(17) 0.0400(6) Uani 1 1 d . . . . .
H32 H 1.3603 0.4786 0.6100 0.048 Uiso 1 1 calc R U . . .
C33 C 1.2552(3) 0.6680(3) 0.62257(18) 0.0401(6) Uani 1 1 d . . . . .
H33A H 1.2613 0.6976 0.6630 0.048 Uiso 1 1 calc R U . . .
H33B H 1.3135 0.7011 0.5826 0.048 Uiso 1 1 calc R U . . .
C34 C 1.0884(3) 0.8411(3) 0.59142(15) 0.0328(5) Uani 1 1 d . . . . .
H34A H 1.1506 0.8767 0.5550 0.039 Uiso 1 1 calc R U . . .
H34B H 1.0803 0.8741 0.6329 0.039 Uiso 1 1 calc R U . . .
C35 C 0.9632(3) 0.8772(2) 0.56665(13) 0.0308(5) Uani 1 1 d . . . . .
H35A H 0.9370 0.9685 0.5511 0.037 Uiso 1 1 calc R U . . .
H35B H 0.9700 0.8396 0.5270 0.037 Uiso 1 1 calc R U . . .
C36 C 0.7505(3) 0.8706(3) 0.60019(13) 0.0319(5) Uani 1 1 d . . . . .
H36A H 0.7494 0.8221 0.5668 0.038 Uiso 1 1 calc R U . . .
H36B H 0.7303 0.9598 0.5775 0.038 Uiso 1 1 calc R U . . .
C37 C 0.6555(3) 0.8458(3) 0.66322(15) 0.0362(6) Uani 1 1 d . . . . .
H37A H 0.6655 0.8862 0.6984 0.043 Uiso 1 1 calc R U . . .
H37B H 0.5698 0.8836 0.6509 0.043 Uiso 1 1 calc R U . . .
C38 C 0.6103(3) 0.6545(3) 0.65968(13) 0.0363(6) Uani 1 1 d . . . . .
H38 H 0.5663 0.6949 0.6184 0.044 Uiso 1 1 calc R U . . .
C39 C 0.5993(3) 0.5330(3) 0.70626(14) 0.0395(7) Uani 1 1 d . . . . .
H39A H 0.5761 0.4820 0.6810 0.047 Uiso 1 1 calc R U . . .
H39B H 0.6814 0.4876 0.7219 0.047 Uiso 1 1 calc R U . . .
C40 C 0.4807(5) 0.4423(5) 0.80695(18) 0.0663(13) Uani 1 1 d . . . . .
H40A H 0.4583 0.3953 0.7797 0.099 Uiso 1 1 calc R U . . .
H40B H 0.4101 0.4626 0.8434 0.099 Uiso 1 1 calc R U . . .
H40C H 0.5554 0.3922 0.8280 0.099 Uiso 1 1 calc R U . . .
C41 C 0.2845(4) 0.8333(5) 0.7810(2) 0.0579(10) Uani 1 1 d . . . . .
H41A H 0.2193 0.8878 0.7537 0.087 Uiso 1 1 calc R U . . .
H41B H 0.2479 0.8160 0.8299 0.087 Uiso 1 1 calc R U . . .
H41C H 0.3178 0.7552 0.7652 0.087 Uiso 1 1 calc R U . . .
C42 C 0.3437(4) 1.0028(4) 0.79823(19) 0.0518(9) Uani 1 1 d . . . . .
H42A H 0.3094 0.9832 0.8480 0.062 Uiso 1 1 calc R U . . .
H42B H 0.2756 1.0621 0.7736 0.062 Uiso 1 1 calc R U . . .
C43 C 0.4490(4) 1.0603(4) 0.7889(2) 0.0553(10) Uani 1 1 d . . . . .
H43A H 0.4839 1.0797 0.7392 0.066 Uiso 1 1 calc R U . . .
H43B H 0.4188 1.1388 0.8052 0.066 Uiso 1 1 calc R U . . .
C44 C 0.6450(4) 1.0338(3) 0.82342(19) 0.0478(8) Uani 1 1 d . . . . .
H44A H 0.6134 1.1055 0.8459 0.057 Uiso 1 1 calc R U . . .
H44B H 0.6795 1.0640 0.7746 0.057 Uiso 1 1 calc R U . . .
C45 C 0.7444(4) 0.9419(3) 0.85875(17) 0.0457(8) Uani 1 1 d . . . . .
H45A H 0.8092 0.9822 0.8624 0.055 Uiso 1 1 calc R U . . .
H45B H 0.7084 0.9048 0.9060 0.055 Uiso 1 1 calc R U . . .
C46 C 0.9100(3) 0.7654(3) 0.84341(16) 0.0393(6) Uani 1 1 d . . . . .
H46A H 0.8892 0.7190 0.8912 0.047 Uiso 1 1 calc R U . . .
H46B H 0.9714 0.8126 0.8433 0.047 Uiso 1 1 calc R U . . .
C47 C 0.9652(3) 0.6772(3) 0.79591(16) 0.0379(6) Uani 1 1 d . . . . .
H47 H 1.0467 0.6278 0.8124 0.046 Uiso 1 1 calc R U . . .
C48 C 0.9284(3) 0.4780(3) 0.85719(13) 0.0322(5) Uani 1 1 d . . . . .
H48A H 0.8976 0.4980 0.9034 0.039 Uiso 1 1 calc R U . . .
H48B H 1.0214 0.4482 0.8522 0.039 Uiso 1 1 calc R U . . .
C49 C 0.8721(3) 0.3786(3) 0.85113(13) 0.0327(5) Uani 1 1 d . . . . .
H49A H 0.8890 0.3060 0.8900 0.039 Uiso 1 1 calc R U . . .
H49B H 0.7796 0.4100 0.8530 0.039 Uiso 1 1 calc R U . . .
C50 C 0.8997(6) 0.2329(4) 0.7839(2) 0.0762(16) Uani 1 1 d . . . . .
H50A H 0.8082 0.2443 0.7896 0.114 Uiso 1 1 calc R U . . .
H50B H 0.9342 0.1651 0.8207 0.114 Uiso 1 1 calc R U . . .
H50C H 0.9381 0.2127 0.7388 0.114 Uiso 1 1 calc R U . . .
Cs1 Cs 0.95011(2) 0.54355(2) 0.65361(2) 0.02231(3) Uani 1 1 d . . . . .
Cs2 Cs 0.59359(2) 0.69325(2) 0.85116(2) 0.02930(4) Uani 1 1 d . . . . .
O1 O 1.2159(2) 0.4822(2) 0.69881(11) 0.0377(4) Uani 1 1 d . . . . .
O2 O 1.13050(19) 0.71024(19) 0.60768(11) 0.0326(4) Uani 1 1 d . . . . .
O3 O 0.87251(18) 0.83525(16) 0.62129(9) 0.0267(3) Uani 1 1 d . . . . .
O4 O 0.66726(18) 0.71602(18) 0.69263(9) 0.0293(4) Uani 1 1 d . . . . .
O5 O 0.5069(3) 0.5529(3) 0.76355(11) 0.0507(6) Uani 1 1 d . . . . .
O6 O 0.3828(2) 0.8918(3) 0.77251(12) 0.0485(6) Uani 1 1 d . . . . .
O7 O 0.5435(3) 0.9790(2) 0.82627(13) 0.0470(6) Uani 1 1 d . . . . .
O8 O 0.8009(2) 0.8465(2) 0.81982(10) 0.0357(4) Uani 1 1 d . . . . .
O9 O 0.89435(19) 0.58623(18) 0.80503(9) 0.0287(3) Uani 1 1 d . . . . .
O10 O 0.9266(3) 0.3431(2) 0.78728(11) 0.0463(6) Uani 1 1 d . . . . .
C16B C 0.4482(7) 0.5485(7) 0.9985(4) 0.0163(18) Uani 0.255(9) 1 d . . P . .
C1B C 0.9563(13) 0.4674(12) 0.5128(6) 0.015(3) Uani 0.147(9) 1 d . . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1A C1B 0.949(13) . ?
C1A C1B 0.970(14) 2_766 ?
C1A C1A 1.378(5) 2_766 ?
C1A C9 1.415(3) . ?
C1A C2 1.417(3) . ?
C1A Cs1 3.225(2) 2_766 ?
C1A Cs1 3.311(2) . ?
C2 C3 1.433(4) . ?
C2 C15 1.444(4) 2_766 ?
C2 C1B 1.537(13) 2_766 ?
C2 Cs1 3.406(2) 2_766 ?
C3 C4 1.422(4) . ?
C3 C8 1.461(4) . ?
C4 C5 1.394(5) . ?
C5 C6 1.386(6) . ?
C6 C7 1.389(5) . ?
C7 C8 1.421(4) . ?
C8 C9 1.437(4) . ?
C9 C10 1.449(4) . ?
C9 C1B 1.509(14) . ?
C9 Cs1 3.599(2) . ?
C9 Cs1 3.799(2) 2_766 ?
C10 C11 1.418(4) . ?
C10 C15 1.456(4) . ?
C10 C1B 1.951(13) . ?
C10 Cs1 3.817(2) . ?
C11 C12 1.385(4) . ?
C12 C13 1.386(5) . ?
C13 C14 1.385(5) . ?
C14 C15 1.418(4) . ?
C15 C2 1.444(4) 2_766 ?
C15 C1B 1.963(12) . ?
C15 Cs1 3.707(2) . ?
C16A C16B 0.962(8) . ?
C16A C16B 0.979(8) 2_667 ?
C16A C16A 1.385(5) 2_667 ?
C16A C17 1.423(3) . ?
C16A C24 1.425(4) . ?
C16A Cs2 3.248(2) . ?
C16A Cs2 3.683(3) 2_667 ?
C17 C18 1.433(4) . ?
C17 C30 1.446(4) 2_667 ?
C17 C16B 1.517(8) 2_667 ?
C17 Cs2 3.663(2) . ?
C18 C19 1.422(4) . ?
C18 C23 1.463(4) . ?
C18 Cs2 3.753(2) . ?
C19 C20 1.395(5) . ?
C20 C21 1.396(5) . ?
C21 C22 1.398(5) . ?
C22 C23 1.416(4) . ?
C23 C24 1.437(4) . ?
C23 Cs2 3.509(2) . ?
C24 C25 1.442(4) . ?
C24 C16B 1.498(8) . ?
C24 Cs2 3.220(2) . ?
C25 C26 1.410(4) . ?
C25 C30 1.460(3) . ?
C25 C16B 1.968(8) . ?
C25 Cs2 3.642(2) . ?
C26 C27 1.389(4) . ?
C27 C28 1.394(4) . ?
C28 C29 1.388(4) . ?
C29 C30 1.412(4) . ?
C30 C17 1.446(4) 2_667 ?
C30 C16B 1.979(8) . ?
C31 O1 1.418(4) . ?
C31 Cs1 3.678(3) . ?
C32 O1 1.413(4) . ?
C32 C33 1.487(5) . ?
C32 Cs1 3.716(3) . ?
C33 O2 1.411(4) . ?
C34 O2 1.414(3) . ?
C34 C35 1.499(4) . ?
C35 O3 1.416(3) . ?
C35 Cs1 3.810(3) . ?
C36 O3 1.433(4) . ?
C36 C37 1.498(4) . ?
C36 Cs1 3.797(3) . ?
C37 O4 1.434(3) . ?
C37 Cs2 3.757(3) . ?
C38 O4 1.432(3) . ?
C38 C39 1.488(4) . ?
C38 Cs1 3.635(3) . ?
C39 O5 1.401(4) . ?
C39 Cs2 3.848(3) . ?
C39 Cs1 3.869(3) . ?
C40 O5 1.411(4) . ?
C40 Cs2 3.837(4) . ?
C41 O6 1.406(5) . ?
C41 Cs2 3.782(4) . ?
C42 O6 1.427(5) . ?
C42 C43 1.466(6) . ?
C42 Cs2 3.905(4) . ?
C43 O7 1.405(5) . ?
C44 O7 1.434(5) . ?
C44 C45 1.462(6) . ?
C45 O8 1.443(4) . ?
C45 Cs2 3.767(3) . ?
C46 O8 1.397(4) . ?
C46 C47 1.500(4) . ?
C46 Cs2 3.825(3) . ?
C47 O9 1.439(3) . ?
C47 Cs1 3.670(3) . ?
C48 O9 1.421(3) . ?
C48 C49 1.500(4) . ?
C48 Cs2 3.863(3) . ?
C49 O10 1.420(3) . ?
C50 O10 1.408(4) . ?
Cs1 O2 3.0149(19) . ?
Cs1 O10 3.077(2) . ?
Cs1 O1 3.133(2) . ?
Cs1 O9 3.1433(18) . ?
Cs1 O3 3.1439(18) . ?
Cs1 C1B 3.187(12) . ?
Cs1 C1A 3.225(2) 2_766 ?
Cs1 O4 3.280(2) . ?
Cs1 C1B 3.339(12) 2_766 ?
Cs1 C2 3.406(2) 2_766 ?
Cs2 O7 3.097(2) . ?
Cs2 O4 3.1039(18) . ?
Cs2 O5 3.145(3) . ?
Cs2 O6 3.153(3) . ?
Cs2 O8 3.165(2) . ?
Cs2 O9 3.257(2) . ?
Cs2 C16B 3.343(7) . ?
Cs2 C16B 3.591(7) 2_667 ?
C16B C16A 0.979(8) 2_667 ?
C16B C16B 1.360(16) 2_667 ?
C16B C17 1.517(8) 2_667 ?
C16B Cs2 3.591(7) 2_667 ?
C1B C1A 0.970(14) 2_766 ?
C1B C1B 1.34(2) 2_766 ?
C1B C2 1.537(13) 2_766 ?
C1B Cs1 3.339(12) 2_766 ?

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
C1B C1A C1B 88.2(11) . 2_766 ?
C1B C1A C9 76.5(8) . . ?
C1B C1A C9 164.5(8) 2_766 . ?
C1A C1A C9 121.1(3) 2_766 . ?
C1B C1A C2 165.3(9) . . ?
C1B C1A C2 77.7(7) 2_766 . ?
C1A C1A C2 121.1(3) 2_766 . ?
C9 C1A C2 117.7(2) . . ?
C1B C1A Cs1 88.6(8) . 2_766 ?
C1B C1A Cs1 79.1(7) 2_766 2_766 ?
C1A C1A Cs1 81.35(19) 2_766 2_766 ?
C9 C1A Cs1 102.86(14) . 2_766 ?
C2 C1A Cs1 84.92(13) . 2_766 ?
C1B C1A Cs1 74.2(7) . . ?
C1B C1A Cs1 83.2(7) 2_766 . ?
C1A C1A Cs1 74.35(18) 2_766 . ?
C9 C1A Cs1 89.91(13) . . ?
C2 C1A Cs1 107.53(14) . . ?
Cs1 C1A Cs1 155.70(9) 2_766 . ?
C1A C2 C3 101.5(2) . . ?
C1A C2 C15 120.3(2) . 2_766 ?
C3 C2 C15 138.2(2) . 2_766 ?
C3 C2 C1B 139.5(5) . 2_766 ?
C15 C2 C1B 82.3(5) 2_766 2_766 ?
C1A C2 Cs1 70.59(13) . 2_766 ?
C3 C2 Cs1 105.19(14) . 2_766 ?
C15 C2 Cs1 90.33(14) 2_766 2_766 ?
C1B C2 Cs1 68.7(5) 2_766 2_766 ?
C4 C3 C2 131.1(3) . . ?
C4 C3 C8 119.1(3) . . ?
C2 C3 C8 109.8(2) . . ?
C5 C4 C3 119.3(3) . . ?
C6 C5 C4 121.4(3) . . ?
C5 C6 C7 121.7(4) . . ?
C6 C7 C8 119.3(3) . . ?
C7 C8 C9 131.4(3) . . ?
C7 C8 C3 119.1(3) . . ?
C9 C8 C3 109.5(2) . . ?
C1A C9 C8 101.5(2) . . ?
C1A C9 C10 120.2(2) . . ?
C8 C9 C10 138.3(2) . . ?
C8 C9 C1B 139.2(5) . . ?
C10 C9 C1B 82.5(5) . . ?
C1A C9 Cs1 66.94(12) . . ?
C8 C9 Cs1 111.70(15) . . ?
C10 C9 Cs1 87.35(13) . . ?
C1B C9 Cs1 62.2(5) . . ?
C1A C9 Cs1 55.85(12) . 2_766 ?
C8 C9 Cs1 98.07(14) . 2_766 ?
C10 C9 Cs1 104.14(15) . 2_766 ?
C1B C9 Cs1 61.0(5) . 2_766 ?
Cs1 C9 Cs1 119.44(7) . 2_766 ?
C11 C10 C9 123.6(3) . . ?
C11 C10 C15 117.8(2) . . ?
C9 C10 C15 118.6(2) . . ?
C11 C10 C1B 172.8(4) . . ?
C9 C10 C1B 50.1(4) . . ?
C15 C10 C1B 68.6(4) . . ?
C11 C10 Cs1 127.10(16) . . ?
C9 C10 Cs1 70.36(13) . . ?
C15 C10 Cs1 74.62(13) . . ?
C1B C10 Cs1 56.5(4) . . ?
C12 C11 C10 122.0(3) . . ?
C11 C12 C13 120.1(3) . . ?
C14 C13 C12 120.3(3) . . ?
C13 C14 C15 121.9(3) . . ?
C14 C15 C2 123.5(3) . 2_766 ?
C14 C15 C10 117.9(3) . . ?
C2 C15 C10 118.6(2) 2_766 . ?
C14 C15 C1B 174.1(5) . . ?
C2 C15 C1B 50.9(4) 2_766 . ?
C10 C15 C1B 67.7(4) . . ?
C14 C15 Cs1 121.90(15) . . ?
C2 C15 Cs1 66.74(12) 2_766 . ?
C10 C15 Cs1 83.12(14) . . ?
C1B C15 Cs1 59.3(4) . . ?
C16B C16A C16B 88.9(7) . 2_667 ?
C16B C16A C16A 45.0(5) . 2_667 ?
C16B C16A C17 164.8(5) . . ?
C16B C16A C17 75.9(5) 2_667 . ?
C16A C16A C17 119.8(3) 2_667 . ?
C16B C16A C24 74.9(5) . . ?
C16B C16A C24 163.8(5) 2_667 . ?
C16A C16A C24 119.9(3) 2_667 . ?
C17 C16A C24 120.3(2) . . ?
C16B C16A Cs2 87.3(5) . . ?
C16B C16A Cs2 102.6(5) 2_667 . ?
C16A C16A Cs2 97.0(2) 2_667 . ?
C17 C16A Cs2 95.26(15) . . ?
C24 C16A Cs2 76.17(13) . . ?
C16B C16A Cs2 77.0(5) . 2_667 ?
C16B C16A Cs2 62.4(4) 2_667 2_667 ?
C16A C16A Cs2 61.09(19) 2_667 2_667 ?
C17 C16A Cs2 96.10(15) . 2_667 ?
C24 C16A Cs2 113.46(15) . 2_667 ?
Cs2 C16A Cs2 158.07(8) . 2_667 ?
C16A C17 C18 99.4(2) . . ?
C16A C17 C30 122.4(2) . 2_667 ?
C18 C17 C30 138.2(2) . 2_667 ?
C18 C17 C16B 138.1(4) . 2_667 ?
C30 C17 C16B 83.7(3) 2_667 2_667 ?
C16A C17 Cs2 61.98(13) . . ?
C18 C17 Cs2 82.41(14) . . ?
C30 C17 Cs2 117.29(14) 2_667 . ?
C16B C17 Cs2 75.3(3) 2_667 . ?
C19 C18 C17 130.5(2) . . ?
C19 C18 C23 118.8(3) . . ?
C17 C18 C23 110.6(2) . . ?
C19 C18 Cs2 123.48(16) . . ?
C17 C18 Cs2 75.35(13) . . ?
C23 C18 Cs2 69.11(12) . . ?
C20 C19 C18 120.0(3) . . ?
C19 C20 C21 121.1(3) . . ?
C20 C21 C22 121.0(3) . . ?
C21 C22 C23 120.0(3) . . ?
C22 C23 C24 130.4(2) . . ?
C22 C23 C18 119.1(3) . . ?
C24 C23 C18 110.5(2) . . ?
C22 C23 Cs2 115.02(15) . . ?
C24 C23 Cs2 66.57(12) . . ?
C18 C23 Cs2 87.97(13) . . ?
C16A C24 C23 99.2(2) . . ?
C16A C24 C25 122.4(2) . . ?
C23 C24 C25 138.2(2) . . ?
C23 C24 C16B 137.6(4) . . ?
C25 C24 C16B 84.0(3) . . ?
C16A C24 Cs2 78.37(13) . . ?
C23 C24 Cs2 89.26(13) . . ?
C25 C24 Cs2 95.05(13) . . ?
C16B C24 Cs2 81.5(3) . . ?
C26 C25 C24 124.2(2) . . ?
C26 C25 C30 117.9(2) . . ?
C24 C25 C30 117.9(2) . . ?
C26 C25 C16B 173.3(3) . . ?
C24 C25 C16B 49.2(3) . . ?
C30 C25 C16B 68.7(3) . . ?
C26 C25 Cs2 111.48(15) . . ?
C24 C25 Cs2 61.72(12) . . ?
C30 C25 Cs2 95.87(14) . . ?
C16B C25 Cs2 65.4(2) . . ?
C27 C26 C25 122.4(3) . . ?
C26 C27 C28 119.6(3) . . ?
C29 C28 C27 120.1(3) . . ?
C28 C29 C30 122.2(2) . . ?
C29 C30 C17 124.7(2) . 2_667 ?
C29 C30 C25 117.7(3) . . ?
C17 C30 C25 117.5(2) 2_667 . ?
C29 C30 C16B 174.1(3) . . ?
C17 C30 C16B 49.7(3) 2_667 . ?
C25 C30 C16B 67.9(3) . . ?
O1 C31 Cs1 56.73(15) . . ?
O1 C32 C33 110.1(3) . . ?
O1 C32 Cs1 55.23(14) . . ?
C33 C32 Cs1 87.35(17) . . ?
O2 C33 C32 108.9(2) . . ?
O2 C34 C35 109.4(2) . . ?
O3 C35 C34 109.2(2) . . ?
O3 C35 Cs1 52.04(12) . . ?
C34 C35 Cs1 84.32(14) . . ?
O3 C36 C37 108.1(2) . . ?
O3 C36 Cs1 52.74(12) . . ?
C37 C36 Cs1 89.44(16) . . ?
O4 C37 C36 113.1(2) . . ?
O4 C37 Cs2 52.66(12) . . ?
C36 C37 Cs2 147.8(2) . . ?
O4 C38 C39 108.6(2) . . ?
O4 C38 Cs1 64.35(14) . . ?
C39 C38 Cs1 87.58(19) . . ?
O5 C39 C38 109.5(3) . . ?
O5 C39 Cs2 50.35(14) . . ?
C38 C39 Cs2 84.40(16) . . ?
O5 C39 Cs1 135.41(19) . . ?
C38 C39 Cs1 69.82(16) . . ?
Cs2 C39 Cs1 86.25(6) . . ?
O5 C40 Cs2 50.94(17) . . ?
O6 C41 Cs2 53.40(18) . . ?
O6 C42 C43 111.2(3) . . ?
O6 C42 Cs2 48.77(16) . . ?
C43 C42 Cs2 84.1(2) . . ?
O7 C43 C42 109.8(3) . . ?
O7 C44 C45 109.8(3) . . ?
O8 C45 C44 108.8(3) . . ?
O8 C45 Cs2 54.86(15) . . ?
C44 C45 Cs2 88.4(2) . . ?
O8 C46 C47 107.8(2) . . ?
O8 C46 Cs2 52.10(14) . . ?
C47 C46 Cs2 86.86(17) . . ?
O9 C47 C46 113.2(2) . . ?
O9 C47 Cs1 57.60(12) . . ?
C46 C47 Cs1 151.7(2) . . ?
O9 C48 C49 109.8(2) . . ?
O9 C48 Cs2 54.76(13) . . ?
C49 C48 Cs2 86.14(17) . . ?
O10 C49 C48 108.7(2) . . ?
O2 Cs1 O10 128.56(6) . . ?
O2 Cs1 O1 54.65(6) . . ?
O10 Cs1 O1 77.80(7) . . ?
O2 Cs1 O9 92.00(5) . . ?
O10 Cs1 O9 54.11(5) . . ?
O1 Cs1 O9 75.01(5) . . ?
O2 Cs1 O3 54.54(5) . . ?
O10 Cs1 O3 133.28(5) . . ?
O1 Cs1 O3 102.74(6) . . ?
O9 Cs1 O3 80.49(5) . . ?
O2 Cs1 C1B 101.1(2) . . ?
O10 Cs1 C1B 116.7(2) . . ?
O1 Cs1 C1B 113.9(3) . . ?
O9 Cs1 C1B 166.8(2) . . ?
O3 Cs1 C1B 105.8(2) . . ?
O2 Cs1 C1A 89.54(6) . 2_766 ?
O10 Cs1 C1A 116.78(6) . 2_766 ?
O1 Cs1 C1A 96.65(6) . 2_766 ?
O9 Cs1 C1A 168.39(6) . 2_766 ?
O3 Cs1 C1A 109.60(5) . 2_766 ?
C1B Cs1 C1A 17.4(2) . 2_766 ?
O2 Cs1 O4 107.74(5) . . ?
O10 Cs1 O4 93.47(6) . . ?
O1 Cs1 O4 137.24(5) . . ?
O9 Cs1 O4 66.47(5) . . ?
O3 Cs1 O4 54.19(5) . . ?
C1B Cs1 O4 107.4(3) . . ?
C1A Cs1 O4 123.84(6) 2_766 . ?
O2 Cs1 C1A 88.70(6) . . ?
O10 Cs1 C1A 133.19(6) . . ?
O1 Cs1 C1A 115.36(6) . . ?
O9 Cs1 C1A 167.21(6) . . ?
O3 Cs1 C1A 89.57(5) . . ?
C1B Cs1 C1A 16.7(2) . . ?
C1A Cs1 C1A 24.30(9) 2_766 . ?
O4 Cs1 C1A 101.18(6) . . ?
O2 Cs1 C1B 77.7(2) . 2_766 ?
O10 Cs1 C1B 133.3(2) . 2_766 ?
O1 Cs1 C1B 98.6(2) . 2_766 ?
O9 Cs1 C1B 169.7(2) . 2_766 ?
O3 Cs1 C1B 93.3(2) . 2_766 ?
C1B Cs1 C1B 23.5(4) . 2_766 ?
C1A Cs1 C1B 16.5(2) 2_766 2_766 ?
O4 Cs1 C1B 116.4(2) . 2_766 ?
C1A Cs1 C1B 16.8(2) . 2_766 ?
O2 Cs1 C2 110.50(6) . 2_766 ?
O10 Cs1 C2 93.08(6) . 2_766 ?
O1 Cs1 C2 98.25(6) . 2_766 ?
O9 Cs1 C2 147.14(5) . 2_766 ?
O3 Cs1 C2 131.98(5) . 2_766 ?
C1B Cs1 C2 26.7(2) . 2_766 ?
C1A Cs1 C2 24.49(6) 2_766 2_766 ?
O4 Cs1 C2 124.19(6) . 2_766 ?
C1A Cs1 C2 42.46(6) . 2_766 ?
C1B Cs1 C2 40.7(2) 2_766 2_766 ?
O2 Cs1 C9 107.70(6) . . ?
O10 Cs1 C9 121.39(6) . . ?
O1 Cs1 C9 137.47(5) . . ?
O9 Cs1 C9 147.52(5) . . ?
O3 Cs1 C9 90.06(6) . . ?
C1B Cs1 C9 24.8(3) . . ?
C1A Cs1 C9 41.32(6) 2_766 . ?
O4 Cs1 C9 82.75(5) . . ?
C1A Cs1 C9 23.16(6) . . ?
C1B Cs1 C9 39.6(2) 2_766 . ?
C2 Cs1 C9 47.78(6) 2_766 . ?
O7 Cs2 O4 88.77(6) . . ?
O7 Cs2 O5 124.80(7) . . ?
O4 Cs2 O5 54.56(5) . . ?
O7 Cs2 O6 53.43(7) . . ?
O4 Cs2 O6 69.45(6) . . ?
O5 Cs2 O6 74.06(8) . . ?
O7 Cs2 O8 53.97(7) . . ?
O4 Cs2 O8 79.81(5) . . ?
O5 Cs2 O8 133.53(5) . . ?
O6 Cs2 O8 99.83(7) . . ?
O7 Cs2 C24 93.69(6) . . ?
O4 Cs2 C24 169.65(6) . . ?
O5 Cs2 C24 116.49(6) . . ?
O6 Cs2 C24 104.11(6) . . ?
O8 Cs2 C24 109.72(6) . . ?
O7 Cs2 C16A 118.50(7) . . ?
O4 Cs2 C16A 152.46(6) . . ?
O5 Cs2 C16A 102.23(6) . . ?
O6 Cs2 C16A 122.40(7) . . ?
O8 Cs2 C16A 118.27(6) . . ?
C24 Cs2 C16A 25.46(6) . . ?
O7 Cs2 O9 107.38(6) . . ?
O4 Cs2 O9 67.19(5) . . ?
O5 Cs2 O9 95.19(6) . . ?
O6 Cs2 O9 132.67(6) . . ?
O8 Cs2 O9 54.74(5) . . ?
C24 Cs2 O9 121.30(6) . . ?
C16A Cs2 O9 104.87(6) . . ?
O7 Cs2 C16B 116.98(14) . . ?
O4 Cs2 C16B 146.18(14) . . ?
O5 Cs2 C16B 91.76(14) . . ?
O6 Cs2 C16B 107.22(14) . . ?
O8 Cs2 C16B 132.51(14) . . ?
C24 Cs2 C16B 26.29(14) . . ?
C16A Cs2 C16B 16.71(14) . . ?
O9 Cs2 C16B 119.27(14) . . ?
O7 Cs2 C23 84.59(6) . . ?
O4 Cs2 C23 165.99(6) . . ?
O5 Cs2 C23 138.67(6) . . ?
O6 Cs2 C23 115.33(6) . . ?
O8 Cs2 C23 86.31(6) . . ?
C24 Cs2 C23 24.17(6) . . ?
C16A Cs2 C23 37.40(6) . . ?
O9 Cs2 C23 103.08(5) . . ?
C16B Cs2 C23 46.98(14) . . ?
O7 Cs2 C16B 133.91(13) . 2_667 ?
O4 Cs2 C16B 137.09(13) . 2_667 ?
O5 Cs2 C16B 89.66(13) . 2_667 ?
O6 Cs2 C16B 127.66(13) . 2_667 ?
O8 Cs2 C16B 125.09(13) . 2_667 ?
C24 Cs2 C16B 40.47(13) . 2_667 ?
C16A Cs2 C16B 15.43(13) . 2_667 ?
O9 Cs2 C16B 97.44(13) . 2_667 ?
C16B Cs2 C16B 22.3(3) . 2_667 ?
C23 Cs2 C16B 51.72(13) . 2_667 ?
O7 Cs2 C25 85.82(6) . . ?
O4 Cs2 C25 147.63(5) . . ?
O5 Cs2 C25 104.05(5) . . ?
O6 Cs2 C25 81.87(6) . . ?
O8 Cs2 C25 120.93(5) . . ?
C24 Cs2 C25 23.23(6) . . ?
C16A Cs2 C25 42.29(6) . . ?
O9 Cs2 C25 144.48(5) . . ?
C16B Cs2 C25 32.37(14) . . ?
C23 Cs2 C25 44.14(6) . . ?
C16B Cs2 C25 53.87(13) 2_667 . ?
C32 O1 C31 112.1(3) . . ?
C32 O1 Cs1 103.03(16) . . ?
C31 O1 Cs1 101.0(2) . . ?
C33 O2 C34 113.3(2) . . ?
C33 O2 Cs1 121.35(18) . . ?
C34 O2 Cs1 122.22(16) . . ?
C35 O3 C36 111.01(19) . . ?
C35 O3 Cs1 107.16(14) . . ?
C36 O3 Cs1 105.99(14) . . ?
C38 O4 C37 115.2(2) . . ?
C38 O4 Cs2 118.32(13) . . ?
C37 O4 Cs2 105.80(15) . . ?
C38 O4 Cs1 92.47(16) . . ?
C37 O4 Cs1 113.42(15) . . ?
Cs2 O4 Cs1 111.43(6) . . ?
C39 O5 C40 113.4(3) . . ?
C39 O5 Cs2 109.59(17) . . ?
C40 O5 Cs2 108.7(2) . . ?
C41 O6 C42 113.0(3) . . ?
C41 O6 Cs2 105.6(2) . . ?
C42 O6 Cs2 111.3(2) . . ?
C43 O7 C44 112.4(3) . . ?
C43 O7 Cs2 122.4(2) . . ?
C44 O7 Cs2 119.5(2) . . ?
C46 O8 C45 112.8(2) . . ?
C46 O8 Cs2 107.51(16) . . ?
C45 O8 Cs2 103.26(19) . . ?
C48 O9 C47 114.4(2) . . ?
C48 O9 Cs1 115.28(15) . . ?
C47 O9 Cs1 99.65(15) . . ?
C48 O9 Cs2 104.36(15) . . ?
C47 O9 Cs2 112.39(17) . . ?
Cs1 O9 Cs2 111.00(5) . . ?
C50 O10 C49 112.3(3) . . ?
C50 O10 Cs1 118.6(2) . . ?
C49 O10 Cs1 119.85(16) . . ?
C16A C16B C16A 91.0(7) . 2_667 ?
C16A C16B C16B 46.0(5) . 2_667 ?
C16A C16B C16B 45.0(5) 2_667 2_667 ?
C16A C16B C24 66.8(5) . . ?
C16A C16B C24 157.8(8) 2_667 . ?
C16B C16B C24 112.8(8) 2_667 . ?
C16A C16B C17 156.4(8) . 2_667 ?
C16A C16B C17 65.4(5) 2_667 2_667 ?
C16B C16B C17 110.4(8) 2_667 2_667 ?
C24 C16B C17 136.8(6) . 2_667 ?
C16A C16B C25 113.5(6) . . ?
C16A C16B C25 155.3(7) 2_667 . ?
C16B C16B C25 159.5(9) 2_667 . ?
C24 C16B C25 46.8(3) . . ?
C17 C16B C25 90.0(4) 2_667 . ?
C16A C16B C30 156.9(7) . . ?
C16A C16B C30 111.9(6) 2_667 . ?
C16B C16B C30 156.9(9) 2_667 . ?
C24 C16B C30 90.2(4) . . ?
C17 C16B C30 46.6(2) 2_667 . ?
C16A C16B Cs2 76.0(5) . . ?
C16A C16B Cs2 102.6(5) 2_667 . ?
C16B C16B Cs2 89.2(6) 2_667 . ?
C24 C16B Cs2 72.2(3) . . ?
C17 C16B Cs2 108.5(3) 2_667 . ?
C25 C16B Cs2 82.2(2) . . ?
C30 C16B Cs2 96.0(3) . . ?
C16A C16B Cs2 87.8(5) . 2_667 ?
C16A C16B Cs2 61.9(4) 2_667 2_667 ?
C16B C16B Cs2 68.6(6) 2_667 2_667 ?
C24 C16B Cs2 115.5(4) . 2_667 ?
C17 C16B Cs2 80.6(3) 2_667 2_667 ?
C25 C16B Cs2 118.8(3) . 2_667 ?
C30 C16B Cs2 104.5(3) . 2_667 ?
Cs2 C16B Cs2 157.7(3) . 2_667 ?
C1A C1B C1A 91.8(11) . 2_766 ?
C1A C1B C1B 46.5(8) . 2_766 ?
C1A C1B C1B 45.3(8) 2_766 2_766 ?
C1A C1B C9 65.8(8) . . ?
C1A C1B C9 157.4(12) 2_766 . ?
C1B C1B C9 112.3(14) 2_766 . ?
C1A C1B C2 155.8(13) . 2_766 ?
C1A C1B C2 64.3(7) 2_766 2_766 ?
C1B C1B C2 109.4(14) 2_766 2_766 ?
C9 C1B C2 137.8(9) . 2_766 ?
C1A C1B C10 113.2(11) . . ?
C1A C1B C10 154.7(11) 2_766 . ?
C1B C1B C10 159.5(16) 2_766 . ?
C9 C1B C10 47.4(4) . . ?
C2 C1B C10 90.5(6) 2_766 . ?
C1A C1B C15 156.6(12) . . ?
C1A C1B C15 111.1(10) 2_766 . ?
C1B C1B C15 156.0(15) 2_766 . ?
C9 C1B C15 91.1(6) . . ?
C2 C1B C15 46.8(4) 2_766 . ?
C1A C1B Cs1 89.1(8) . . ?
C1A C1B Cs1 83.5(7) 2_766 . ?
C1B C1B Cs1 84.7(10) 2_766 . ?
C9 C1B Cs1 93.1(6) . . ?
C2 C1B Cs1 84.6(5) 2_766 . ?
C10 C1B Cs1 92.8(4) . . ?
C15 C1B Cs1 88.8(4) . . ?
C1A C1B Cs1 74.9(7) . 2_766 ?
C1A C1B Cs1 80.0(7) 2_766 2_766 ?
C1B C1B Cs1 71.9(10) 2_766 2_766 ?
C9 C1B Cs1 95.8(5) . 2_766 ?
C2 C1B Cs1 102.9(6) 2_766 2_766 ?
C10 C1B Cs1 109.1(5) . 2_766 ?
C15 C1B Cs1 112.7(5) . 2_766 ?
Cs1 C1B Cs1 156.5(4) . 2_766 ?

_refine_diff_density_max         3.202
_refine_diff_density_min         -2.589
_refine_diff_density_rms         0.117


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: tetraglyme'
_chemical_properties_physical    
', Air-sensitive,Moisture-sensitive,Heat-sensitive,Oxygen-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1532140'
_audit_update_record             
;
2017-02-23 deposited with the CCDC.
2017-05-19 downloaded from the CCDC.
;

_audit_creation_date             2016-06-15
_audit_block_code                10119_Wombacher_DOPT_Rb_18C8_THF_100K

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'p -1'
_symmetry_space_group_name_Hall  '-p 1'
_symmetry_Int_Tables_number      2

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 1.00 0.00 0.0410
0.00 -1.00 0.00 0.0150
0.00 0.00 -1.00 0.0460
0.00 0.00 1.00 0.0260
-1.00 1.00 0.00 0.1000
1.00 -1.00 0.00 0.0900
_diffrn_radiation_source         1\mS
_diffrn_radiation_monochromator  'Incoatec Helios mirrors'
_exptl_special_details           
;
 Crystal mounted on a MiTeGen loop using Perfluoropolyether PFO-XR75
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
"Bis(cyclo-1,4,7,10,13,16-hexaoxy-octakiadecane-rubidium)- diindeno[1,2,3-fg:1',2',3'-op]tetracene tetrahydrofuran solute"

_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H64 O12 Rb2, 2(C4 H8 O)'
_chemical_formula_sum            'C62 H80 O14 Rb2'
_chemical_formula_weight         1220.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.9805(18)
_cell_length_b                   12.636(2)
_cell_length_c                   22.734(4)
_cell_angle_alpha                98.144(3)
_cell_angle_beta                 97.696(3)
_cell_angle_gamma                109.057(3)
_cell_volume                     2896.1(8)
_cell_formula_units_Z            2

_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9947
_cell_measurement_theta_min      3.0789
_cell_measurement_theta_max      36.3025

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_F_000             1276
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.267
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.083
_exptl_absorpt_coefficient_mu    1.755
_shelx_estimated_absorpt_T_min   0.651
_shelx_estimated_absorpt_T_max   0.868

_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.69583
_exptl_absorpt_correction_T_max  0.91815
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2012)'
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           Mo-K\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker-AXS Kappa Mach3 APEX-II'
_diffrn_measurement_method       'CCD φ- and ω-scans'
_diffrn_detector_area_resol_mean 66.67
_diffrn_reflns_number            81216
_diffrn_reflns_av_unetI/netI     0.1127
_diffrn_reflns_av_R_equivalents  0.1152
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.997
_diffrn_reflns_theta_max         30.507
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             17652
_reflns_number_gt                10491
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker AXS, 2005-2013)'
_computing_cell_refinement       'SAINT software (Bruker AXS, 2004)'
_computing_data_reduction        'SAINT software (Bruker AXS, 2004)'
_computing_structure_solution    'SHELXT (G. M. Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (G. M. Sheldrick, 2015)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 1997-2014)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.

 The minimum and maximum estimated transmissions from the multi-scan
 scaling are 0.6637 and 1.0000 (SADABS).

INTENSITY STATISTICS FOR DATASET 

 Resolution   #Data #Theory %Complete Redundancy Mean I Mean I/s Rmerge  Rsigma

  Inf - 2.40     423    434     97.5     5.91     59.83   29.42  0.0340  0.0264
 2.40 - 1.62     988    988    100.0     6.20     29.17   24.79  0.0423  0.0302
 1.62 - 1.29    1412   1412    100.0     6.09     18.01   19.07  0.0621  0.0394
 1.29 - 1.12    1489   1489    100.0     5.74     14.23   15.11  0.0825  0.0504
 1.12 - 1.02    1394   1394    100.0     5.22      9.53   10.82  0.1145  0.0761
 1.02 - 0.95    1359   1359    100.0     4.86      7.20    8.08  0.1533  0.1081
 0.95 - 0.89    1534   1534    100.0     4.55      6.51    6.76  0.1758  0.1336
 0.89 - 0.85    1265   1265    100.0     4.32      5.07    5.15  0.2203  0.1841
 0.85 - 0.81    1537   1537    100.0     4.08      3.87    3.81  0.2729  0.2577
 0.81 - 0.78    1370   1370    100.0     3.90      3.05    2.79  0.3416  0.3550
 0.78 - 0.75    1604   1604    100.0     3.73      2.59    2.24  0.3908  0.4460
 0.75 - 0.73    1190   1190    100.0     3.58      2.72    2.22  0.3945  0.4561
 0.73 - 0.71    1384   1386     99.9     3.46      2.20    1.76  0.4663  0.5879
 0.71 - 0.69    1487   1489     99.9     3.32      1.86    1.40  0.5440  0.7397
 0.69 - 0.67    1706   1714     99.5     3.20      1.53    1.12  0.6166  0.9457
 0.67 - 0.65    1899   1914     99.2     3.03      1.26    0.88  0.7404  1.2241
 0.65 - 0.64    1032   1046     98.7     2.97      1.03    0.69  0.8559  1.5559
 0.64 - 0.63    1100   1125     97.8     2.86      0.72    0.47  0.9692  2.2910
 0.63 - 0.62    1195   1224     97.6     2.76      0.82    0.54  0.9593  2.1020
 0.62 - 0.60    2454   2584     95.0     2.50      0.66    0.41  1.0577  2.7939
#-------------------------------------------------------------------------------
 0.69 - 0.59    9745  10407     93.6     2.69      0.97    0.67  0.8521  1.7273
  Inf - 0.59   28181  28858     97.7     3.87      6.14    5.54  0.1491  0.2007
#-------------------------------------------------------------------------------

 Several low-angle reflections were shadowed by the beamstop and removed
 from the data set before the final refinement cycles.

 Highest peak    1.94  at  0.4639  0.5320  0.0143  [  0.98 A from C46 ]
 Deepest hole   -1.04  at  0.7591  0.2290  0.3894  [  0.85 A from RB1 ]
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0869P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17652
_refine_ls_number_parameters     703
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1123
_refine_ls_R_factor_gt           0.0494
_refine_ls_wR_factor_ref         0.1427
_refine_ls_wR_factor_gt          0.1132
_refine_ls_goodness_of_fit_ref   0.854
_refine_ls_restrained_S_all      0.854
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 1.1943(3) 0.4337(3) 0.52437(13) 0.0192(6) Uani 1 1 d . . . . .
C2 C 1.3073(3) 0.4029(3) 0.52731(14) 0.0236(6) Uani 1 1 d . . . . .
H2 H 1.3617 0.4221 0.4984 0.028 Uiso 1 1 calc R U . . .
C3 C 1.3416(3) 0.3460(3) 0.57058(14) 0.0255(7) Uani 1 1 d . . . . .
H3 H 1.4179 0.3261 0.5709 0.031 Uiso 1 1 calc R U . . .
C4 C 1.2641(3) 0.3179(3) 0.61369(14) 0.0262(7) Uani 1 1 d . . . . .
H4 H 1.2868 0.2779 0.6433 0.031 Uiso 1 1 calc R U . . .
C5 C 1.1545(3) 0.3481(3) 0.61329(13) 0.0226(6) Uani 1 1 d . . . . .
H5 H 1.1028 0.3287 0.6432 0.027 Uiso 1 1 calc R U . . .
C6 C 1.1159(3) 0.4068(3) 0.57033(13) 0.0196(6) Uani 1 1 d . . . . .
C7 C 0.9995(3) 0.4377(3) 0.56971(13) 0.0199(6) Uani 1 1 d . . . . .
C8 C 0.8970(3) 0.4271(3) 0.60429(13) 0.0195(6) Uani 1 1 d . . . . .
C9 C 0.8744(3) 0.3835(3) 0.65689(13) 0.0230(6) Uani 1 1 d . . . . .
H9 H 0.9357 0.3553 0.6766 0.028 Uiso 1 1 calc R U . . .
C10 C 0.7639(3) 0.3814(3) 0.68016(14) 0.0263(7) Uani 1 1 d . . . . .
H10 H 0.7496 0.3510 0.7156 0.032 Uiso 1 1 calc R U . . .
C11 C 0.6728(3) 0.4235(3) 0.65218(14) 0.0270(7) Uani 1 1 d . . . . .
H11 H 0.5970 0.4208 0.6686 0.032 Uiso 1 1 calc R U . . .
C12 C 0.6926(3) 0.4689(3) 0.60086(14) 0.0232(6) Uani 1 1 d . . . . .
H12 H 0.6307 0.4983 0.5827 0.028 Uiso 1 1 calc R U . . .
C13 C 0.8031(3) 0.4722(3) 0.57531(13) 0.0196(6) Uani 1 1 d . . . . .
C14 C 0.8467(3) 0.5111(3) 0.52271(13) 0.0188(6) Uani 1 1 d . . . . .
C15 C 0.9628(3) 0.4882(3) 0.52223(13) 0.0203(6) Uani 1 1 d . . . . .
C16 C 0.8900(3) 0.0919(3) 0.49975(13) 0.0228(6) Uani 1 1 d . . . . .
H16A H 0.9688 0.0959 0.5281 0.027 Uiso 1 1 calc R U . . .
H16B H 0.8433 0.0113 0.4790 0.027 Uiso 1 1 calc R U . . .
C17 C 0.8021(3) 0.1341(3) 0.53375(13) 0.0245(7) Uani 1 1 d . . . . .
H17A H 0.7815 0.0914 0.5666 0.029 Uiso 1 1 calc R U . . .
H17B H 0.8471 0.2161 0.5523 0.029 Uiso 1 1 calc R U . . .
C18 C 0.5976(3) 0.1622(3) 0.52359(14) 0.0247(7) Uani 1 1 d . . . . .
H18A H 0.6440 0.2437 0.5427 0.030 Uiso 1 1 calc R U . . .
H18B H 0.5707 0.1192 0.5557 0.030 Uiso 1 1 calc R U . . .
C19 C 0.4799(3) 0.1496(3) 0.47835(14) 0.0253(7) Uani 1 1 d . . . . .
H19A H 0.4419 0.0705 0.4545 0.030 Uiso 1 1 calc R U . . .
H19B H 0.4124 0.1655 0.4993 0.030 Uiso 1 1 calc R U . . .
C20 C 0.4100(3) 0.2254(3) 0.39660(15) 0.0288(7) Uani 1 1 d . . . . .
H20A H 0.3453 0.2455 0.4179 0.035 Uiso 1 1 calc R U . . .
H20B H 0.3664 0.1476 0.3715 0.035 Uiso 1 1 calc R U . . .
C21 C 0.4587(3) 0.3091(3) 0.35726(16) 0.0304(8) Uani 1 1 d . . . . .
H21A H 0.3835 0.3148 0.3302 0.036 Uiso 1 1 calc R U . . .
H21B H 0.5093 0.3855 0.3826 0.036 Uiso 1 1 calc R U . . .
C22 C 0.5884(3) 0.3476(3) 0.28273(17) 0.0371(9) Uani 1 1 d . . . . .
H22A H 0.6406 0.4248 0.3068 0.045 Uiso 1 1 calc R U . . .
H22B H 0.5138 0.3532 0.2552 0.045 Uiso 1 1 calc R U . . .
C23 C 0.6719(3) 0.3036(3) 0.24672(16) 0.0354(9) Uani 1 1 d . . . . .
H23A H 0.6225 0.2235 0.2260 0.042 Uiso 1 1 calc R U . . .
H23B H 0.6961 0.3498 0.2156 0.042 Uiso 1 1 calc R U . . .
C24 C 0.8735(3) 0.2718(3) 0.25504(14) 0.0264(7) Uani 1 1 d . . . . .
H24A H 0.9006 0.3189 0.2246 0.032 Uiso 1 1 calc R U . . .
H24B H 0.8282 0.1914 0.2337 0.032 Uiso 1 1 calc R U . . .
C25 C 0.9916(3) 0.2813(3) 0.29969(14) 0.0242(7) Uani 1 1 d . . . . .
H25A H 1.0554 0.2598 0.2783 0.029 Uiso 1 1 calc R U . . .
H25B H 1.0347 0.3610 0.3223 0.029 Uiso 1 1 calc R U . . .
C26 C 1.0594(3) 0.2078(3) 0.38209(14) 0.0235(7) Uani 1 1 d . . . . .
H26A H 1.1057 0.2856 0.4067 0.028 Uiso 1 1 calc R U . . .
H26B H 1.1218 0.1857 0.3599 0.028 Uiso 1 1 calc R U . . .
C27 C 1.0124(3) 0.1257(3) 0.42245(14) 0.0232(6) Uani 1 1 d . . . . .
H27A H 0.9647 0.0481 0.3978 0.028 Uiso 1 1 calc R U . . .
H27B H 1.0884 0.1230 0.4503 0.028 Uiso 1 1 calc R U . . .
C28 C 0.1933(4) -0.0102(4) 0.2290(2) 0.0545(12) Uani 1 1 d . . . . .
H28A H 0.2839 0.0419 0.2473 0.065 Uiso 1 1 calc R U . . .
H28B H 0.1893 -0.0366 0.1854 0.065 Uiso 1 1 calc R U . . .
C29 C 0.1548(4) -0.1114(4) 0.2602(2) 0.0508(11) Uani 1 1 d . . . . .
H29A H 0.1170 -0.1843 0.2303 0.061 Uiso 1 1 calc R U . . .
H29B H 0.2314 -0.1129 0.2881 0.061 Uiso 1 1 calc R U . . .
C30 C 0.0530(4) -0.0911(3) 0.29486(17) 0.0360(8) Uani 1 1 d . . . . .
H30A H -0.0136 -0.1641 0.2978 0.043 Uiso 1 1 calc R U . . .
H30B H 0.0944 -0.0455 0.3361 0.043 Uiso 1 1 calc R U . . .
C31 C -0.0062(3) -0.0260(3) 0.25667(16) 0.0318(8) Uani 1 1 d . . . . .
H31A H -0.0729 -0.0784 0.2219 0.038 Uiso 1 1 calc R U . . .
H31B H -0.0477 0.0189 0.2808 0.038 Uiso 1 1 calc R U . . .
C32 C 0.6899(3) 0.4442(3) -0.03669(14) 0.0277(7) Uani 1 1 d . . . . .
C33 C 0.8068(3) 0.4367(3) -0.05273(15) 0.0316(8) Uani 1 1 d . . . . .
H33 H 0.8850 0.5018 -0.0400 0.038 Uiso 1 1 calc R U . . .
C34 C 0.8129(3) 0.3394(3) -0.08608(16) 0.0342(8) Uani 1 1 d . . . . .
H34 H 0.8941 0.3384 -0.0958 0.041 Uiso 1 1 calc R U . . .
C35 C 0.7001(3) 0.2424(3) -0.10551(15) 0.0317(8) Uani 1 1 d . . . . .
H35 H 0.7037 0.1753 -0.1289 0.038 Uiso 1 1 calc R U . . .
C36 C 0.5826(3) 0.2447(3) -0.09043(14) 0.0285(7) Uani 1 1 d . . . . .
H36 H 0.5066 0.1776 -0.1034 0.034 Uiso 1 1 calc R U . . .
C37 C 0.5713(3) 0.3424(3) -0.05659(14) 0.0258(7) Uani 1 1 d . . . . .
C38 C 0.4506(3) 0.3495(3) -0.04229(13) 0.0232(7) Uani 1 1 d . . . . .
C39 C 0.3159(3) 0.2771(3) -0.05078(14) 0.0271(7) Uani 1 1 d . . . . .
C40 C 0.2513(3) 0.1628(3) -0.07964(15) 0.0338(8) Uani 1 1 d . . . . .
H40 H 0.2993 0.1209 -0.0976 0.041 Uiso 1 1 calc R U . . .
C41 C 0.1186(4) 0.1105(4) -0.08229(19) 0.0447(10) Uani 1 1 d . . . . .
H41 H 0.0763 0.0329 -0.1022 0.054 Uiso 1 1 calc R U . . .
C42 C 0.0455(4) 0.1696(4) -0.05622(19) 0.0483(11) Uani 1 1 d . . . . .
H42 H -0.0458 0.1318 -0.0584 0.058 Uiso 1 1 calc R U . . .
C43 C 0.1044(3) 0.2818(4) -0.02751(16) 0.0378(9) Uani 1 1 d . . . . .
H43 H 0.0532 0.3208 -0.0101 0.045 Uiso 1 1 calc R U . . .
C44 C 0.2388(3) 0.3399(3) -0.02339(14) 0.0293(8) Uani 1 1 d . . . . .
C45 C 0.3222(3) 0.4553(3) 0.00331(14) 0.0277(8) Uani 1 1 d . . . . .
C46 C 0.4453(3) 0.4542(4) -0.00970(16) 0.0395(10) Uani 1 1 d . . . . .
C47 C 0.6247(4) 0.6419(3) 0.20410(15) 0.0330(8) Uani 1 1 d . . . . .
H47A H 0.6226 0.7031 0.2359 0.040 Uiso 1 1 calc R U . . .
H47B H 0.6093 0.6638 0.1644 0.040 Uiso 1 1 calc R U . . .
C48 C 0.7556(4) 0.6285(3) 0.21476(15) 0.0349(8) Uani 1 1 d . . . . .
H48A H 0.8259 0.7032 0.2181 0.042 Uiso 1 1 calc R U . . .
H48B H 0.7685 0.6018 0.2532 0.042 Uiso 1 1 calc R U . . .
C49 C 0.8896(3) 0.5411(3) 0.17001(16) 0.0343(8) Uani 1 1 d . . . . .
H49A H 0.9134 0.5155 0.2077 0.041 Uiso 1 1 calc R U . . .
H49B H 0.9552 0.6172 0.1711 0.041 Uiso 1 1 calc R U . . .
C50 C 0.8899(3) 0.4580(3) 0.11623(15) 0.0314(8) Uani 1 1 d . . . . .
H50A H 0.8629 0.4818 0.0785 0.038 Uiso 1 1 calc R U . . .
H50B H 0.9793 0.4554 0.1171 0.038 Uiso 1 1 calc R U . . .
C51 C 0.7991(3) 0.2611(3) 0.07094(14) 0.0294(7) Uani 1 1 d . . . . .
H51A H 0.8883 0.2580 0.0725 0.035 Uiso 1 1 calc R U . . .
H51B H 0.7697 0.2770 0.0311 0.035 Uiso 1 1 calc R U . . .
C52 C 0.7064(3) 0.1497(3) 0.07936(15) 0.0302(7) Uani 1 1 d . . . . .
H52A H 0.7106 0.0861 0.0498 0.036 Uiso 1 1 calc R U . . .
H52B H 0.7315 0.1374 0.1206 0.036 Uiso 1 1 calc R U . . .
C53 C 0.4836(3) 0.0515(3) 0.08006(15) 0.0298(7) Uani 1 1 d . . . . .
H53A H 0.5046 0.0421 0.1223 0.036 Uiso 1 1 calc R U . . .
H53B H 0.4857 -0.0158 0.0526 0.036 Uiso 1 1 calc R U . . .
C54 C 0.3501(3) 0.0598(3) 0.06783(16) 0.0312(8) Uani 1 1 d . . . . .
H54A H 0.3348 0.0811 0.0280 0.037 Uiso 1 1 calc R U . . .
H54B H 0.2823 -0.0151 0.0668 0.037 Uiso 1 1 calc R U . . .
C55 C 0.2149(3) 0.1551(3) 0.10337(18) 0.0375(9) Uani 1 1 d . . . . .
H55A H 0.1451 0.0806 0.1010 0.045 Uiso 1 1 calc R U . . .
H55B H 0.2011 0.1800 0.0644 0.045 Uiso 1 1 calc R U . . .
C56 C 0.2081(4) 0.2414(3) 0.15398(18) 0.0390(9) Uani 1 1 d . . . . .
H56A H 0.1180 0.2433 0.1497 0.047 Uiso 1 1 calc R U . . .
H56B H 0.2305 0.2205 0.1933 0.047 Uiso 1 1 calc R U . . .
C57 C 0.2969(3) 0.4364(3) 0.19850(14) 0.0293(7) Uani 1 1 d . . . . .
H57A H 0.3169 0.4172 0.2385 0.035 Uiso 1 1 calc R U . . .
H57B H 0.2092 0.4436 0.1938 0.035 Uiso 1 1 calc R U . . .
C58 C 0.3978(3) 0.5460(3) 0.19443(15) 0.0296(7) Uani 1 1 d . . . . .
H58A H 0.3797 0.5634 0.1538 0.035 Uiso 1 1 calc R U . . .
H58B H 0.3947 0.6089 0.2249 0.035 Uiso 1 1 calc R U . . .
C59 C -0.3571(5) -0.0638(4) 0.35327(18) 0.0588(13) Uani 1 1 d . . . . .
H59A H -0.2919 0.0086 0.3777 0.071 Uiso 1 1 calc R U . . .
H59B H -0.3755 -0.1211 0.3795 0.071 Uiso 1 1 calc R U . . .
C60 C -0.4813(4) -0.0454(4) 0.32920(17) 0.0451(10) Uani 1 1 d . . . . .
H60A H -0.4801 0.0306 0.3481 0.054 Uiso 1 1 calc R U . . .
H60B H -0.5594 -0.1050 0.3364 0.054 Uiso 1 1 calc R U . . .
C61 C -0.4804(4) -0.0536(5) 0.26155(19) 0.0539(12) Uani 1 1 d . . . . .
H61A H -0.5495 -0.1245 0.2377 0.065 Uiso 1 1 calc R U . . .
H61B H -0.4947 0.0129 0.2475 0.065 Uiso 1 1 calc R U . . .
C62 C -0.3474(4) -0.0547(4) 0.2557(2) 0.0459(10) Uani 1 1 d . . . . .
H62A H -0.3508 -0.1016 0.2163 0.055 Uiso 1 1 calc R U . . .
H62B H -0.2857 0.0238 0.2585 0.055 Uiso 1 1 calc R U . . .
O1 O 0.9277(2) 0.16101(18) 0.45643(9) 0.0212(4) Uani 1 1 d . . . . .
O2 O 0.6830(2) 0.11886(18) 0.49329(9) 0.0220(4) Uani 1 1 d . . . . .
O3 O 0.5183(2) 0.22810(19) 0.43924(10) 0.0251(5) Uani 1 1 d . . . . .
O4 O 0.5402(2) 0.27169(19) 0.32216(10) 0.0265(5) Uani 1 1 d . . . . .
O5 O 0.7872(2) 0.3099(2) 0.28617(10) 0.0260(5) Uani 1 1 d . . . . .
O6 O 0.95041(19) 0.20699(18) 0.34034(9) 0.0202(4) Uani 1 1 d . . . . .
O7 O 0.1026(3) 0.0474(2) 0.23650(13) 0.0452(7) Uani 1 1 d . . . . .
O8 O 0.5244(2) 0.53674(19) 0.20507(10) 0.0282(5) Uani 1 1 d . . . . .
O9 O 0.7626(2) 0.54820(19) 0.16599(10) 0.0295(5) Uani 1 1 d . . . . .
O10 O 0.8005(2) 0.3481(2) 0.11807(9) 0.0265(5) Uani 1 1 d . . . . .
O11 O 0.5774(2) 0.15218(19) 0.07074(10) 0.0266(5) Uani 1 1 d . . . . .
O12 O 0.3406(2) 0.14353(19) 0.11403(10) 0.0291(5) Uani 1 1 d . . . . .
O13 O 0.2977(2) 0.3497(2) 0.15204(10) 0.0305(5) Uani 1 1 d . . . . .
O14 O -0.3069(2) -0.1026(2) 0.30413(11) 0.0372(6) Uani 1 1 d . . . . .
Rb1 Rb 0.78095(3) 0.29431(2) 0.41177(2) 0.01890(7) Uani 1 1 d . . . . .
Rb2 Rb 0.52837(3) 0.36664(3) 0.10014(2) 0.02202(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 C2 1.412(4) . ?
C1 C6 1.449(4) . ?
C1 C14 1.457(4) 2_766 ?
C1 Rb1 3.444(3) 2_766 ?
C2 C3 1.380(4) . ?
C3 C4 1.391(4) . ?
C4 C5 1.376(4) . ?
C5 C6 1.408(4) . ?
C6 C7 1.452(4) . ?
C6 Rb1 3.516(3) 2_766 ?
C7 C15 1.408(4) . ?
C7 C8 1.439(4) . ?
C7 Rb1 3.384(3) 2_766 ?
C8 C9 1.404(4) . ?
C8 C13 1.459(4) . ?
C9 C10 1.381(4) . ?
C10 C11 1.400(4) . ?
C11 C12 1.383(4) . ?
C12 C13 1.406(4) . ?
C13 C14 1.438(4) . ?
C14 C15 1.397(4) . ?
C14 C1 1.457(4) 2_766 ?
C14 Rb1 3.263(3) . ?
C15 C15 1.388(6) 2_766 ?
C15 Rb1 3.165(3) . ?
C15 Rb1 3.220(3) 2_766 ?
C16 O1 1.422(3) . ?
C16 C17 1.494(4) . ?
C17 O2 1.434(3) . ?
C17 Rb1 3.683(3) . ?
C18 O2 1.434(4) . ?
C18 C19 1.489(4) . ?
C18 Rb1 3.699(3) . ?
C19 O3 1.425(3) . ?
C20 O3 1.418(4) . ?
C20 C21 1.494(5) . ?
C21 O4 1.421(4) . ?
C21 Rb1 3.662(3) . ?
C22 O4 1.430(4) . ?
C22 C23 1.492(5) . ?
C22 Rb1 3.655(3) . ?
C23 O5 1.422(4) . ?
C24 O5 1.419(4) . ?
C24 C25 1.496(4) . ?
C25 O6 1.422(3) . ?
C25 Rb1 3.684(3) . ?
C26 O6 1.421(3) . ?
C26 C27 1.494(4) . ?
C26 Rb1 3.678(3) . ?
C27 O1 1.424(4) . ?
C28 O7 1.427(5) . ?
C28 C29 1.518(6) . ?
C29 C30 1.516(5) . ?
C30 C31 1.501(5) . ?
C31 O7 1.429(4) . ?
C32 C33 1.408(5) . ?
C32 C45 1.439(5) 2_665 ?
C32 C37 1.462(4) . ?
C33 C34 1.377(5) . ?
C34 C35 1.393(5) . ?
C35 C36 1.387(5) . ?
C36 C37 1.410(5) . ?
C37 C38 1.434(5) . ?
C37 Rb2 3.640(3) . ?
C38 C39 1.432(5) . ?
C38 C46 1.445(5) . ?
C38 Rb2 3.194(3) . ?
C39 C40 1.399(5) . ?
C39 C44 1.475(5) . ?
C39 Rb2 3.678(3) . ?
C40 C41 1.378(5) . ?
C41 C42 1.396(6) . ?
C42 C43 1.371(6) . ?
C43 C44 1.400(5) . ?
C44 C45 1.435(5) . ?
C45 C46 1.426(5) . ?
C45 C32 1.440(5) 2_665 ?
C45 Rb2 3.499(3) . ?
C45 Rb2 3.662(3) 2_665 ?
C46 C46 1.335(8) 2_665 ?
C46 Rb2 3.021(3) . ?
C46 Rb2 3.238(3) 2_665 ?
C47 O8 1.428(4) . ?
C47 C48 1.493(5) . ?
C47 Rb2 3.661(4) . ?
C48 O9 1.422(4) . ?
C49 O9 1.418(4) . ?
C49 C50 1.496(5) . ?
C50 O10 1.425(4) . ?
C50 Rb2 3.705(3) . ?
C51 O10 1.417(4) . ?
C51 C52 1.499(5) . ?
C51 Rb2 3.731(3) . ?
C52 O11 1.415(4) . ?
C53 O11 1.415(4) . ?
C53 C54 1.496(5) . ?
C54 O12 1.421(4) . ?
C54 Rb2 3.641(3) . ?
C55 O12 1.428(4) . ?
C55 C56 1.496(5) . ?
C55 Rb2 3.621(4) . ?
C56 O13 1.411(4) . ?
C57 O13 1.413(4) . ?
C57 C58 1.488(5) . ?
C58 O8 1.424(4) . ?
C58 Rb2 3.655(3) . ?
C59 O14 1.406(5) . ?
C59 C60 1.503(5) . ?
C60 C61 1.528(5) . ?
C61 C62 1.488(5) . ?
C62 O14 1.417(4) . ?
O1 Rb1 2.8781(19) . ?
O2 Rb1 3.106(2) . ?
O3 Rb1 2.909(2) . ?
O4 Rb1 3.020(2) . ?
O5 Rb1 2.898(2) . ?
O6 Rb1 2.993(2) . ?
O8 Rb2 2.992(2) . ?
O9 Rb2 2.875(2) . ?
O10 Rb2 3.050(2) . ?
O11 Rb2 2.935(2) . ?
O12 Rb2 2.988(2) . ?
O13 Rb2 2.894(2) . ?
Rb1 C15 3.220(3) 2_766 ?
Rb1 C7 3.384(3) 2_766 ?
Rb1 C1 3.444(3) 2_766 ?
Rb1 C6 3.516(3) 2_766 ?
Rb2 C46 3.238(3) 2_665 ?

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
C2 C1 C6 117.5(3) . . ?
C2 C1 C14 123.2(3) . 2_766 ?
C6 C1 C14 119.4(2) . 2_766 ?
C2 C1 Rb1 120.3(2) . 2_766 ?
C6 C1 Rb1 80.76(17) . 2_766 ?
C14 C1 Rb1 70.58(16) 2_766 2_766 ?
C3 C2 C1 122.5(3) . . ?
C2 C3 C4 119.8(3) . . ?
C5 C4 C3 119.7(3) . . ?
C4 C5 C6 122.6(3) . . ?
C5 C6 C1 117.9(3) . . ?
C5 C6 C7 122.4(3) . . ?
C1 C6 C7 119.6(2) . . ?
C5 C6 Rb1 124.7(2) . 2_766 ?
C1 C6 Rb1 75.23(17) . 2_766 ?
C7 C6 Rb1 72.81(16) . 2_766 ?
C15 C7 C8 103.6(2) . . ?
C15 C7 C6 118.4(3) . . ?
C8 C7 C6 137.9(3) . . ?
C15 C7 Rb1 71.25(17) . 2_766 ?
C8 C7 Rb1 114.84(19) . 2_766 ?
C6 C7 Rb1 82.99(17) . 2_766 ?
C9 C8 C7 132.7(3) . . ?
C9 C8 C13 118.9(3) . . ?
C7 C8 C13 108.4(2) . . ?
C10 C9 C8 120.5(3) . . ?
C9 C10 C11 120.8(3) . . ?
C12 C11 C10 120.5(3) . . ?
C11 C12 C13 120.8(3) . . ?
C12 C13 C14 132.8(3) . . ?
C12 C13 C8 118.5(3) . . ?
C14 C13 C8 108.6(2) . . ?
C15 C14 C13 103.8(2) . . ?
C15 C14 C1 118.1(3) . 2_766 ?
C13 C14 C1 138.1(3) . 2_766 ?
C15 C14 Rb1 73.54(17) . . ?
C13 C14 Rb1 110.27(19) . . ?
C1 C14 Rb1 84.52(17) 2_766 . ?
C15 C15 C14 122.9(3) 2_766 . ?
C15 C15 C7 121.5(3) 2_766 . ?
C14 C15 C7 115.6(3) . . ?
C15 C15 Rb1 79.7(2) 2_766 . ?
C14 C15 Rb1 81.42(18) . . ?
C7 C15 Rb1 109.3(2) . . ?
C15 C15 Rb1 75.2(2) 2_766 2_766 ?
C14 C15 Rb1 112.4(2) . 2_766 ?
C7 C15 Rb1 84.29(17) . 2_766 ?
Rb1 C15 Rb1 154.92(10) . 2_766 ?
O1 C16 C17 108.8(2) . . ?
O2 C17 C16 109.7(2) . . ?
O2 C17 Rb1 55.55(13) . . ?
C16 C17 Rb1 84.71(16) . . ?
O2 C18 C19 108.7(3) . . ?
O2 C18 Rb1 54.97(13) . . ?
C19 C18 Rb1 83.99(16) . . ?
O3 C19 C18 108.7(2) . . ?
O3 C20 C21 108.7(3) . . ?
O4 C21 C20 109.0(3) . . ?
O4 C21 Rb1 52.68(14) . . ?
C20 C21 Rb1 84.99(17) . . ?
O4 C22 C23 109.3(3) . . ?
O4 C22 Rb1 53.04(14) . . ?
C23 C22 Rb1 84.50(17) . . ?
O5 C23 C22 109.2(3) . . ?
O5 C24 C25 109.1(3) . . ?
O6 C25 C24 108.5(2) . . ?
O6 C25 Rb1 50.69(13) . . ?
C24 C25 Rb1 84.10(17) . . ?
O6 C26 C27 109.5(2) . . ?
O6 C26 Rb1 50.94(13) . . ?
C27 C26 Rb1 83.84(16) . . ?
O1 C27 C26 109.4(2) . . ?
O7 C28 C29 107.2(3) . . ?
C30 C29 C28 103.6(3) . . ?
C31 C30 C29 102.4(3) . . ?
O7 C31 C30 104.2(3) . . ?
C33 C32 C45 125.1(3) . 2_665 ?
C33 C32 C37 117.3(3) . . ?
C45 C32 C37 117.6(3) 2_665 . ?
C34 C33 C32 123.0(3) . . ?
C33 C34 C35 120.0(3) . . ?
C36 C35 C34 119.4(4) . . ?
C35 C36 C37 122.7(3) . . ?
C36 C37 C38 124.2(3) . . ?
C36 C37 C32 117.6(3) . . ?
C38 C37 C32 118.1(3) . . ?
C36 C37 Rb2 123.47(18) . . ?
C38 C37 Rb2 60.74(15) . . ?
C32 C37 Rb2 87.88(18) . . ?
C39 C38 C37 138.5(3) . . ?
C39 C38 C46 100.3(3) . . ?
C37 C38 C46 121.2(3) . . ?
C39 C38 Rb2 98.02(18) . . ?
C37 C38 Rb2 96.20(17) . . ?
C46 C38 Rb2 69.96(17) . . ?
C40 C39 C38 131.0(3) . . ?
C40 C39 C44 118.5(3) . . ?
C38 C39 C44 110.5(3) . . ?
C40 C39 Rb2 123.5(2) . . ?
C38 C39 Rb2 59.30(15) . . ?
C44 C39 Rb2 84.96(18) . . ?
C41 C40 C39 120.6(4) . . ?
C40 C41 C42 121.1(4) . . ?
C43 C42 C41 120.5(4) . . ?
C42 C43 C44 121.2(4) . . ?
C43 C44 C45 131.9(3) . . ?
C43 C44 C39 118.2(3) . . ?
C45 C44 C39 109.9(3) . . ?
C46 C45 C44 100.9(3) . . ?
C46 C45 C32 121.4(3) . 2_665 ?
C44 C45 C32 137.6(3) . 2_665 ?
C46 C45 Rb2 58.90(16) . . ?
C44 C45 Rb2 92.54(18) . . ?
C32 C45 Rb2 107.42(18) 2_665 . ?
C46 C45 Rb2 61.65(17) . 2_665 ?
C44 C45 Rb2 116.53(19) . 2_665 ?
C32 C45 Rb2 87.32(18) 2_665 2_665 ?
Rb2 C45 Rb2 117.36(8) . 2_665 ?
C46 C46 C45 121.4(5) 2_665 . ?
C46 C46 C38 120.2(5) 2_665 . ?
C45 C46 C38 118.4(3) . . ?
C46 C46 Rb2 87.0(3) 2_665 . ?
C45 C46 Rb2 97.26(19) . . ?
C38 C46 Rb2 83.34(18) . . ?
C46 C46 Rb2 68.7(3) 2_665 2_665 ?
C45 C46 Rb2 95.6(2) . 2_665 ?
C38 C46 Rb2 108.4(2) . 2_665 ?
Rb2 C46 Rb2 155.69(13) . 2_665 ?
O8 C47 C48 109.5(3) . . ?
O8 C47 Rb2 51.62(15) . . ?
C48 C47 Rb2 83.48(19) . . ?
O9 C48 C47 109.7(3) . . ?
O9 C49 C50 109.0(3) . . ?
O10 C50 C49 108.4(3) . . ?
O10 C50 Rb2 52.34(15) . . ?
C49 C50 Rb2 83.61(19) . . ?
O10 C51 C52 108.0(3) . . ?
O10 C51 Rb2 51.23(14) . . ?
C52 C51 Rb2 83.70(18) . . ?
O11 C52 C51 109.0(3) . . ?
O11 C53 C54 109.1(3) . . ?
O12 C54 C53 109.5(3) . . ?
O12 C54 Rb2 52.18(14) . . ?
C53 C54 Rb2 84.54(18) . . ?
O12 C55 C56 109.2(3) . . ?
O12 C55 Rb2 53.00(15) . . ?
C56 C55 Rb2 85.2(2) . . ?
O13 C56 C55 108.9(3) . . ?
O13 C57 C58 108.5(3) . . ?
O8 C58 C57 109.3(3) . . ?
O8 C58 Rb2 51.81(14) . . ?
C57 C58 Rb2 85.22(19) . . ?
O14 C59 C60 108.7(3) . . ?
C59 C60 C61 103.1(3) . . ?
C62 C61 C60 104.4(3) . . ?
O14 C62 C61 106.1(3) . . ?
C16 O1 C27 111.7(2) . . ?
C16 O1 Rb1 123.18(16) . . ?
C27 O1 Rb1 121.39(15) . . ?
C18 O2 C17 111.6(2) . . ?
C18 O2 Rb1 102.83(16) . . ?
C17 O2 Rb1 102.08(16) . . ?
C20 O3 C19 112.1(2) . . ?
C20 O3 Rb1 120.75(17) . . ?
C19 O3 Rb1 120.86(16) . . ?
C21 O4 C22 111.6(2) . . ?
C21 O4 Rb1 105.34(17) . . ?
C22 O4 Rb1 104.74(18) . . ?
C24 O5 C23 112.6(2) . . ?
C24 O5 Rb1 121.26(16) . . ?
C23 O5 Rb1 119.97(18) . . ?
C26 O6 C25 111.2(2) . . ?
C26 O6 Rb1 107.43(17) . . ?
C25 O6 Rb1 107.75(16) . . ?
C28 O7 C31 108.2(3) . . ?
C58 O8 C47 111.1(2) . . ?
C58 O8 Rb2 106.22(18) . . ?
C47 O8 Rb2 106.41(18) . . ?
C49 O9 C48 112.4(3) . . ?
C49 O9 Rb2 123.1(2) . . ?
C48 O9 Rb2 120.14(19) . . ?
C51 O10 C50 113.1(2) . . ?
C51 O10 Rb2 107.54(17) . . ?
C50 O10 Rb2 105.97(18) . . ?
C53 O11 C52 112.8(2) . . ?
C53 O11 Rb2 117.52(18) . . ?
C52 O11 Rb2 121.32(19) . . ?
C54 O12 C55 111.1(3) . . ?
C54 O12 Rb2 105.76(17) . . ?
C55 O12 Rb2 104.56(18) . . ?
C56 O13 C57 112.4(3) . . ?
C56 O13 Rb2 119.9(2) . . ?
C57 O13 Rb2 121.66(19) . . ?
C59 O14 C62 105.8(3) . . ?
O1 Rb1 O5 113.23(6) . . ?
O1 Rb1 O3 112.64(6) . . ?
O5 Rb1 O3 113.82(6) . . ?
O1 Rb1 O6 57.09(5) . . ?
O5 Rb1 O6 56.60(5) . . ?
O3 Rb1 O6 142.05(6) . . ?
O1 Rb1 O4 141.44(6) . . ?
O5 Rb1 O4 57.48(6) . . ?
O3 Rb1 O4 56.74(6) . . ?
O6 Rb1 O4 106.23(6) . . ?
O1 Rb1 O2 56.26(5) . . ?
O5 Rb1 O2 141.66(6) . . ?
O3 Rb1 O2 56.75(5) . . ?
O6 Rb1 O2 105.73(5) . . ?
O4 Rb1 O2 105.55(6) . . ?
O1 Rb1 C15 84.45(7) . . ?
O5 Rb1 C15 123.57(7) . . ?
O3 Rb1 C15 105.78(7) . . ?
O6 Rb1 C15 108.92(7) . . ?
O4 Rb1 C15 133.26(7) . . ?
O2 Rb1 C15 93.55(7) . . ?
O1 Rb1 C15 85.12(7) . 2_766 ?
O5 Rb1 C15 100.25(7) . 2_766 ?
O3 Rb1 C15 128.58(7) . 2_766 ?
O6 Rb1 C15 88.71(7) . 2_766 ?
O4 Rb1 C15 131.89(7) . 2_766 ?
O2 Rb1 C15 114.00(6) . 2_766 ?
C15 Rb1 C15 25.08(10) . 2_766 ?
O1 Rb1 C14 104.60(7) . . ?
O5 Rb1 C14 125.03(7) . . ?
O3 Rb1 C14 84.27(7) . . ?
O6 Rb1 C14 132.71(6) . . ?
O4 Rb1 C14 110.28(7) . . ?
O2 Rb1 C14 92.45(7) . . ?
C15 Rb1 C14 25.04(7) . . ?
C15 Rb1 C14 44.32(7) 2_766 . ?
O1 Rb1 C7 105.80(7) . 2_766 ?
O5 Rb1 C7 80.16(7) . 2_766 ?
O3 Rb1 C7 127.30(7) . 2_766 ?
O6 Rb1 C7 89.20(7) . 2_766 ?
O4 Rb1 C7 108.55(6) . 2_766 ?
O2 Rb1 C7 136.95(6) . 2_766 ?
C15 Rb1 C7 43.57(7) . 2_766 ?
C15 Rb1 C7 24.46(7) 2_766 2_766 ?
C14 Rb1 C7 51.35(7) . 2_766 ?
O1 Rb1 C1 127.50(6) . 2_766 ?
O5 Rb1 C1 102.16(7) . 2_766 ?
O3 Rb1 C1 84.47(7) . 2_766 ?
O6 Rb1 C1 132.16(6) . 2_766 ?
O4 Rb1 C1 90.15(6) . 2_766 ?
O2 Rb1 C1 112.66(6) . 2_766 ?
C15 Rb1 C1 43.21(7) . 2_766 ?
C15 Rb1 C1 50.29(7) 2_766 2_766 ?
C14 Rb1 C1 24.90(7) . 2_766 ?
C7 Rb1 C1 43.09(7) 2_766 2_766 ?
O1 Rb1 C6 127.60(6) . 2_766 ?
O5 Rb1 C6 81.82(7) . 2_766 ?
O3 Rb1 C6 104.33(6) . 2_766 ?
O6 Rb1 C6 109.59(6) . 2_766 ?
O4 Rb1 C6 89.89(6) . 2_766 ?
O2 Rb1 C6 135.42(6) . 2_766 ?
C15 Rb1 C6 49.70(7) . 2_766 ?
C15 Rb1 C6 42.50(7) 2_766 2_766 ?
C14 Rb1 C6 43.25(7) . 2_766 ?
C7 Rb1 C6 24.20(7) 2_766 2_766 ?
C1 Rb1 C6 24.01(7) 2_766 2_766 ?
O9 Rb2 O13 114.14(7) . . ?
O9 Rb2 O11 111.17(7) . . ?
O13 Rb2 O11 115.48(6) . . ?
O9 Rb2 O12 140.07(6) . . ?
O13 Rb2 O12 57.57(6) . . ?
O11 Rb2 O12 58.07(6) . . ?
O9 Rb2 O8 57.88(7) . . ?
O13 Rb2 O8 56.57(7) . . ?
O11 Rb2 O8 141.97(6) . . ?
O12 Rb2 O8 104.86(6) . . ?
O9 Rb2 C46 104.48(9) . . ?
O13 Rb2 C46 96.46(8) . . ?
O11 Rb2 C46 113.81(9) . . ?
O12 Rb2 C46 115.04(8) . . ?
O8 Rb2 C46 104.20(9) . . ?
O9 Rb2 O10 56.06(7) . . ?
O13 Rb2 O10 145.85(6) . . ?
O11 Rb2 O10 55.86(6) . . ?
O12 Rb2 O10 106.70(6) . . ?
O8 Rb2 O10 107.60(6) . . ?
C46 Rb2 O10 117.46(8) . . ?
O9 Rb2 C38 118.17(7) . . ?
O13 Rb2 C38 108.12(7) . . ?
O11 Rb2 C38 87.15(7) . . ?
O12 Rb2 C38 100.41(7) . . ?
O8 Rb2 C38 130.79(7) . . ?
C46 Rb2 C38 26.70(10) . . ?
O10 Rb2 C38 104.43(7) . . ?
O9 Rb2 C46 80.23(8) . 2_665 ?
O13 Rb2 C46 108.26(8) . 2_665 ?
O11 Rb2 C46 122.78(9) . 2_665 ?
O12 Rb2 C46 139.33(8) . 2_665 ?
O8 Rb2 C46 92.76(9) . 2_665 ?
C46 Rb2 C46 24.31(13) . 2_665 ?
O10 Rb2 C46 102.16(7) . 2_665 ?
C38 Rb2 C46 44.01(9) . 2_665 ?
O9 Rb2 C45 114.08(8) . . ?
O13 Rb2 C45 72.63(7) . . ?
O11 Rb2 C45 124.14(8) . . ?
O12 Rb2 C45 100.78(7) . . ?
O8 Rb2 C45 90.75(7) . . ?
C46 Rb2 C45 23.84(8) . . ?
O10 Rb2 C45 141.23(6) . . ?
C38 Rb2 C45 42.92(8) . . ?
C46 Rb2 C45 41.65(8) 2_665 . ?
O9 Rb2 C55 148.19(8) . . ?
O13 Rb2 C55 40.69(8) . . ?
O11 Rb2 C55 77.89(7) . . ?
O12 Rb2 C55 22.43(7) . . ?
O8 Rb2 C55 95.62(8) . . ?
C46 Rb2 C55 98.69(9) . . ?
O10 Rb2 C55 129.12(7) . . ?
C38 Rb2 C55 92.06(9) . . ?
C46 Rb2 C55 121.65(9) 2_665 . ?
C45 Rb2 C55 80.54(8) . . ?
O9 Rb2 C37 104.18(7) . . ?
O13 Rb2 C37 130.88(7) . . ?
O11 Rb2 C37 74.60(7) . . ?
O12 Rb2 C37 108.33(7) . . ?
O8 Rb2 C37 141.29(7) . . ?
C46 Rb2 C37 43.01(9) . . ?
O10 Rb2 C37 81.39(6) . . ?
C38 Rb2 C37 23.06(7) . . ?
C46 Rb2 C37 48.74(9) 2_665 . ?
C45 Rb2 C37 64.10(7) . . ?
C55 Rb2 C37 107.63(8) . . ?

_refine_diff_density_max         1.935
_refine_diff_density_min         -1.038
_refine_diff_density_rms         0.096


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: tetrahydrofuran'
_chemical_properties_physical    
', Air-sensitive,Moisture-sensitive,Heat-sensitive,Oxygen-sensitive'
