# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1560682'
_audit_update_record             
;
2017-07-06 deposited with the CCDC.
2017-09-07 downloaded from the CCDC.
;

_audit_creation_date             2016-04-06
_audit_block_code                EMC-EA-341_01/Wombacher/S/9953

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2.00 -3.00 -1.00 0.0490
2.00 3.00 1.00 0.0430
-1.00 -2.00 1.00 0.0850
1.00 1.00 2.00 0.0930
-3.00 -4.00 -4.00 0.0650
2.00 4.00 -3.00 0.0690
0.00 0.00 1.00 0.1350
0.00 0.00 -1.00 0.0990
1.00 -1.00 0.00 0.0530
-1.00 1.00 0.00 0.0560
_diffrn_radiation_source         I\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        
Di(tri(dimethoxyethane)lithium)-5,6:11,12-di-o-phenylenetetracene
_chemical_name_common            ?

_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H16, 2(C12 H30 Li O6)'
_chemical_formula_sum            'C54 H76 Li2 O12'
_chemical_formula_weight         931.02

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'
Li Li -0.0003 0.0001 '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_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                   13.489(3)
_cell_length_b                   18.283(5)
_cell_length_c                   22.941(6)
_cell_angle_alpha                66.815(4)
_cell_angle_beta                 89.408(4)
_cell_angle_gamma                88.240(5)
_cell_volume                     5198(2)
_cell_formula_units_Z            4

_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9844
_cell_measurement_theta_min      2.8941
_cell_measurement_theta_max      30.4120

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_F_000             2008
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.312
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.099
_exptl_absorpt_coefficient_mu    0.082
_shelx_estimated_absorpt_T_min   0.975
_shelx_estimated_absorpt_T_max   0.992

_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.98313
_exptl_absorpt_correction_T_max  0.99359
_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                   'Incoatec I\mS microfocus X-ray 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            104116
_diffrn_reflns_av_unetI/netI     0.0658
_diffrn_reflns_av_R_equivalents  0.0817
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.212
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             21135
_reflns_number_gt                15255
_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 0.8115 and 1.0000 (SADABS).

INTENSITY STATISTICS FOR DATASET

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

  Inf - 2.78     483    511     94.5     5.11     13.06   23.69  0.0435  0.0340
 2.78 - 1.87    1123   1150     97.7     5.60      3.61   22.87  0.0450  0.0354
 1.87 - 1.48    1668   1697     98.3     5.76      1.93   18.41  0.0561  0.0399
 1.48 - 1.30    1605   1612     99.6     5.90      1.16   14.90  0.0739  0.0475
 1.30 - 1.18    1671   1677     99.6     5.67      1.10   13.11  0.0855  0.0533
 1.18 - 1.10    1509   1513     99.7     5.39      0.98   11.63  0.0938  0.0599
 1.10 - 1.03    1795   1799     99.8     5.13      0.66    9.12  0.1196  0.0771
 1.03 - 0.98    1604   1604    100.0     4.89      0.53    8.02  0.1450  0.0943
 0.98 - 0.94    1561   1561    100.0     4.68      0.45    6.81  0.1657  0.1124
 0.94 - 0.90    1804   1804    100.0     4.52      0.32    5.36  0.2135  0.1526
 0.90 - 0.87    1622   1622    100.0     4.30      0.28    4.33  0.2444  0.1868
 0.87 - 0.84    1819   1819    100.0     4.12      0.21    3.51  0.3049  0.2449
 0.84 - 0.82    1373   1373    100.0     3.94      0.16    2.66  0.3704  0.3311
 0.82 - 0.80    1503   1505     99.9     3.79      0.20    2.87  0.3461  0.2954
 0.80 - 0.78    1696   1701     99.7     3.62      0.18    2.64  0.3712  0.3362
 0.78 - 0.76    1836   1847     99.4     3.45      0.17    2.29  0.4297  0.3876
 0.76 - 0.75     993    999     99.4     3.35      0.16    2.13  0.4547  0.4193
 0.75 - 0.73    2192   2219     98.8     3.12      0.17    2.17  0.4556  0.4241
 0.73 - 0.72    1123   1141     98.4     2.99      0.16    1.80  0.4986  0.4759
 0.72 - 0.70    2475   2567     96.4     2.75      0.15    1.65  0.5611  0.5435
 0.70 - 0.69     634   2070     30.6     0.48      0.13    1.00  0.6720  0.9501
#-------------------------------------------------------------------------------
 0.79 - 0.69   10124  11717     86.4     2.66      0.16    1.99  0.4698  0.4668
  Inf - 0.69   32089  33791     95.0     4.10      0.79    6.99  0.0949  0.0893
#-------------------------------------------------------------------------------

 Several low-angle reflections were shadowed by the beamstop and removed from
 the data set before the final refinement cycles. The crystal scattered poorly 
 above 0.8 Å resolution and reflections above this resolution were ignored
 completely. The crystal appears to exhibit slight (non)merohedral twinning 
 (twin law: [-1 0 0 0 -1 0 0 -1 1]; refined batch scale factor: 0.10434). The
 minor component was not observed in the diffraction frames.

 Highest peak    0.70  at  0.2727  0.0206  0.1579  [  0.99 A from C61 ]
 Deepest hole   -0.71  at  0.2388  0.9952  0.0960  [  0.43 A from H61A ], Twin,Please see _refine_special_details
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1446P)²+4.4829P] 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         21135
_refine_ls_number_parameters     1250
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1384
_refine_ls_R_factor_gt           0.1057
_refine_ls_wR_factor_ref         0.3375
_refine_ls_wR_factor_gt          0.3139
_refine_ls_goodness_of_fit_ref   1.432
_refine_ls_restrained_S_all      1.432
_refine_ls_shift/su_max          0.000
_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 0.6737(3) 0.3324(2) 0.5101(2) 0.0188(9) Uani 1 1 d . . . . .
C2 C 0.5795(3) 0.2971(3) 0.5092(2) 0.0203(9) Uani 1 1 d . . . . .
C3 C 0.5778(3) 0.2221(3) 0.50175(19) 0.0193(9) Uani 1 1 d . . . . .
C4 C 0.6712(3) 0.1802(3) 0.4997(2) 0.0182(9) Uani 1 1 d . . . . .
C5 C 0.7595(3) 0.2195(3) 0.49771(18) 0.0176(9) Uani 1 1 d . . . . .
C6 C 0.7612(3) 0.2928(3) 0.50155(19) 0.0188(9) Uani 1 1 d . . . . .
C7 C 0.8488(3) 0.3269(2) 0.5096(2) 0.0195(9) Uani 1 1 d . . . . .
C8 C 0.8173(3) 0.3934(3) 0.52404(19) 0.0198(9) Uani 1 1 d . . . . .
C9 C 0.8684(4) 0.4485(3) 0.5400(2) 0.0226(10) Uani 1 1 d . . . . .
H9 H 0.9388 0.4470 0.5402 0.027 Uiso 1 1 calc R U . . .
C10 C 0.8168(4) 0.5053(3) 0.5555(2) 0.0275(10) Uani 1 1 d . . . . .
H10 H 0.8524 0.5419 0.5668 0.033 Uiso 1 1 calc R U . . .
C11 C 0.7129(4) 0.5091(3) 0.5548(2) 0.0259(10) Uani 1 1 d . . . . .
H11 H 0.6787 0.5485 0.5652 0.031 Uiso 1 1 calc R U . . .
C12 C 0.6599(4) 0.4567(3) 0.5393(2) 0.0237(10) Uani 1 1 d . . . . .
H12 H 0.5895 0.4606 0.5386 0.028 Uiso 1 1 calc R U . . .
C13 C 0.7086(3) 0.3969(3) 0.52420(19) 0.0211(9) Uani 1 1 d . . . . .
C14 C 0.8453(3) 0.1711(3) 0.50414(19) 0.0184(9) Uani 1 1 d . . . . .
C15 C 0.8111(3) 0.0941(3) 0.51446(19) 0.0194(9) Uani 1 1 d . . . . .
C16 C 0.8571(4) 0.0193(3) 0.5310(2) 0.0223(9) Uani 1 1 d . . . . .
H16 H 0.9272 0.0143 0.5355 0.027 Uiso 1 1 calc R U . . .
C17 C 0.8039(4) -0.0473(3) 0.5409(2) 0.0250(10) Uani 1 1 d . . . . .
H17 H 0.8371 -0.0975 0.5522 0.030 Uiso 1 1 calc R U . . .
C18 C 0.7001(4) -0.0408(3) 0.5343(2) 0.0260(10) Uani 1 1 d . . . . .
H18 H 0.6636 -0.0868 0.5402 0.031 Uiso 1 1 calc R U . . .
C19 C 0.6508(4) 0.0312(3) 0.5195(2) 0.0237(10) Uani 1 1 d . . . . .
H19 H 0.5806 0.0340 0.5155 0.028 Uiso 1 1 calc R U . . .
C20 C 0.7013(3) 0.1001(3) 0.5102(2) 0.0206(9) Uani 1 1 d . . . . .
C21 C 0.4877(3) 0.3315(3) 0.5167(2) 0.0228(10) Uani 1 1 d . . . . .
H21 H 0.4873 0.3798 0.5231 0.027 Uiso 1 1 calc R U . . .
C22 C 0.3987(4) 0.2975(3) 0.5152(2) 0.0271(10) Uani 1 1 d . . . . .
H22 H 0.3386 0.3217 0.5217 0.033 Uiso 1 1 calc R U . . .
C23 C 0.3963(4) 0.2284(3) 0.5043(2) 0.0283(11) Uani 1 1 d . . . . .
H23 H 0.3346 0.2064 0.5012 0.034 Uiso 1 1 calc R U . . .
C24 C 0.4849(3) 0.1913(3) 0.4979(2) 0.0226(9) Uani 1 1 d . . . . .
H24 H 0.4826 0.1437 0.4906 0.027 Uiso 1 1 calc R U . . .
C25 C 0.9416(3) 0.2827(3) 0.51206(18) 0.0190(9) Uani 1 1 d . . . . .
C26 C 0.9398(3) 0.2049(3) 0.50979(19) 0.0189(9) Uani 1 1 d . . . . .
C27 C 1.0304(3) 0.1616(3) 0.5168(2) 0.0222(9) Uani 1 1 d . . . . .
H27 H 1.0302 0.1106 0.5151 0.027 Uiso 1 1 calc R U . . .
C28 C 1.1189(3) 0.1908(3) 0.5261(2) 0.0243(10) Uani 1 1 d . . . . .
H28 H 1.1784 0.1597 0.5313 0.029 Uiso 1 1 calc R U . . .
C29 C 1.1209(3) 0.2648(3) 0.5278(2) 0.0256(10) Uani 1 1 d . . . . .
H29 H 1.1820 0.2850 0.5343 0.031 Uiso 1 1 calc R U . . .
C30 C 1.0336(3) 0.3107(3) 0.5200(2) 0.0223(9) Uani 1 1 d . . . . .
H30 H 1.0369 0.3625 0.5201 0.027 Uiso 1 1 calc R U . . .
C31 C 0.7414(3) 0.2878(3) -0.01038(19) 0.0183(9) Uani 1 1 d . . . . .
C32 C 0.7416(3) 0.2100(3) -0.00531(18) 0.0174(9) Uani 1 1 d . . . . .
C33 C 0.8292(3) 0.1629(2) 0.00368(18) 0.0166(8) Uani 1 1 d . . . . .
C34 C 0.9230(3) 0.2012(3) 0.00137(19) 0.0192(9) Uani 1 1 d . . . . .
C35 C 0.9229(3) 0.2839(3) -0.0069(2) 0.0202(9) Uani 1 1 d . . . . .
C36 C 0.8293(3) 0.3261(2) -0.00858(19) 0.0176(9) Uani 1 1 d . . . . .
C37 C 0.7978(3) 0.3945(3) 0.00340(19) 0.0195(9) Uani 1 1 d . . . . .
C38 C 0.8488(4) 0.4521(3) 0.0155(2) 0.0230(10) Uani 1 1 d . . . . .
H38 H 0.9189 0.4539 0.0113 0.028 Uiso 1 1 calc R U . . .
C39 C 0.7981(4) 0.5074(3) 0.0338(2) 0.0249(10) Uani 1 1 d . . . . .
H39 H 0.8340 0.5459 0.0425 0.030 Uiso 1 1 calc R U . . .
C40 C 0.6945(4) 0.5062(3) 0.0396(2) 0.0257(10) Uani 1 1 d . . . . .
H40 H 0.6609 0.5435 0.0527 0.031 Uiso 1 1 calc R U . . .
C41 C 0.6412(3) 0.4518(3) 0.0264(2) 0.0208(9) Uani 1 1 d . . . . .
H41 H 0.5710 0.4525 0.0299 0.025 Uiso 1 1 calc R U . . .
C42 C 0.6890(3) 0.3949(3) 0.00774(19) 0.0204(9) Uani 1 1 d . . . . .
C43 C 0.6552(3) 0.3279(2) -0.00320(19) 0.0179(9) Uani 1 1 d . . . . .
C44 C 0.6552(3) 0.1666(3) 0.00428(19) 0.0191(9) Uani 1 1 d . . . . .
C45 C 0.6885(4) 0.0860(3) 0.0204(2) 0.0219(9) Uani 1 1 d . . . . .
C46 C 0.6389(4) 0.0140(3) 0.0393(2) 0.0246(10) Uani 1 1 d . . . . .
H46 H 0.5685 0.0142 0.0399 0.030 Uiso 1 1 calc R U . . .
C47 C 0.6932(4) -0.0581(3) 0.0573(2) 0.0274(10) Uani 1 1 d . . . . .
H47 H 0.6590 -0.1066 0.0701 0.033 Uiso 1 1 calc R U . . .
C48 C 0.7955(4) -0.0600(3) 0.0567(2) 0.0269(10) Uani 1 1 d . . . . .
H48 H 0.8305 -0.1097 0.0693 0.032 Uiso 1 1 calc R U . . .
C49 C 0.8478(4) 0.0092(3) 0.0381(2) 0.0228(9) Uani 1 1 d . . . . .
H49 H 0.9182 0.0067 0.0372 0.027 Uiso 1 1 calc R U . . .
C50 C 0.7977(3) 0.0835(3) 0.0203(2) 0.0209(9) Uani 1 1 d . . . . .
C51 C 0.5617(3) 0.2877(3) 0.00387(19) 0.0190(9) Uani 1 1 d . . . . .
C52 C 0.4703(3) 0.3230(3) 0.0118(2) 0.0223(9) Uani 1 1 d . . . . .
H52 H 0.4695 0.3758 0.0102 0.027 Uiso 1 1 calc R U . . .
C53 C 0.3825(3) 0.2833(3) 0.0218(2) 0.0257(10) Uani 1 1 d . . . . .
H53 H 0.3228 0.3078 0.0283 0.031 Uiso 1 1 calc R U . . .
C54 C 0.3819(3) 0.2074(3) 0.0222(2) 0.0258(10) Uani 1 1 d . . . . .
H54 H 0.3212 0.1803 0.0282 0.031 Uiso 1 1 calc R U . . .
C55 C 0.4694(3) 0.1706(3) 0.0141(2) 0.0233(10) Uani 1 1 d . . . . .
H55 H 0.4671 0.1188 0.0139 0.028 Uiso 1 1 calc R U . . .
C56 C 0.5617(3) 0.2077(3) 0.00605(19) 0.0198(9) Uani 1 1 d . . . . .
C57 C 1.0147(3) 0.3205(3) -0.0123(2) 0.0236(10) Uani 1 1 d . . . . .
H57 H 1.0157 0.3753 -0.0197 0.028 Uiso 1 1 calc R U . . .
C58 C 1.1046(4) 0.2780(3) -0.0070(2) 0.0256(10) Uani 1 1 d . . . . .
H58 H 1.1656 0.3040 -0.0106 0.031 Uiso 1 1 calc R U . . .
C59 C 1.1044(4) 0.1992(3) 0.0034(2) 0.0255(10) Uani 1 1 d . . . . .
H59 H 1.1655 0.1702 0.0079 0.031 Uiso 1 1 calc R U . . .
C60 C 1.0160(3) 0.1614(3) 0.0074(2) 0.0207(9) Uani 1 1 d . . . . .
H60 H 1.0178 0.1065 0.0145 0.025 Uiso 1 1 calc R U . . .
C61 C 0.7492(6) -0.0109(5) 0.8795(4) 0.080(3) Uani 1 1 d . . . . .
H61A H 0.7865 -0.0077 0.9153 0.096 Uiso 1 1 calc R U . . .
H61B H 0.7380 -0.0678 0.8894 0.096 Uiso 1 1 calc R U . . .
C62 C 0.6560(6) 0.0291(4) 0.8746(3) 0.0555(19) Uani 1 1 d . . . . .
H62A H 0.6087 0.0078 0.8529 0.067 Uiso 1 1 calc R U . . .
H62B H 0.6303 0.0177 0.9178 0.067 Uiso 1 1 calc R U . . .
C63 C 0.5775(5) 0.1530(5) 0.8526(3) 0.0524(17) Uani 1 1 d . . . . .
H63A H 0.5175 0.1391 0.8360 0.079 Uiso 1 1 calc R U . . .
H63B H 0.5876 0.2103 0.8311 0.079 Uiso 1 1 calc R U . . .
H63C H 0.5700 0.1391 0.8983 0.079 Uiso 1 1 calc R U . . .
C64 C 0.8933(6) -0.0255(4) 0.8231(3) 0.0514(16) Uani 1 1 d . . . . .
H64A H 0.9368 -0.0306 0.8585 0.077 Uiso 1 1 calc R U . . .
H64B H 0.9283 0.0013 0.7830 0.077 Uiso 1 1 calc R U . . .
H64C H 0.8744 -0.0785 0.8268 0.077 Uiso 1 1 calc R U . . .
C65 C 0.7841(5) 0.3044(3) 0.7761(3) 0.0388(13) Uani 1 1 d . . . . .
H65A H 0.7401 0.3437 0.7841 0.047 Uiso 1 1 calc R U . . .
H65B H 0.8396 0.3330 0.7489 0.047 Uiso 1 1 calc R U . . .
C66 C 0.8234(4) 0.2438(3) 0.8376(2) 0.0332(12) Uani 1 1 d . . . . .
H66A H 0.8669 0.2691 0.8583 0.040 Uiso 1 1 calc R U . . .
H66B H 0.7682 0.2187 0.8667 0.040 Uiso 1 1 calc R U . . .
C67 C 0.7003(5) 0.3171(3) 0.6834(3) 0.0409(13) Uani 1 1 d . . . . .
H67A H 0.6536 0.3575 0.6865 0.061 Uiso 1 1 calc R U . . .
H67B H 0.6679 0.2870 0.6622 0.061 Uiso 1 1 calc R U . . .
H67C H 0.7585 0.3430 0.6590 0.061 Uiso 1 1 calc R U . . .
C68 C 0.9387(4) 0.1343(3) 0.8726(2) 0.0328(11) Uani 1 1 d . . . . .
H68A H 0.9831 0.1658 0.8865 0.049 Uiso 1 1 calc R U . . .
H68B H 0.9781 0.0988 0.8582 0.049 Uiso 1 1 calc R U . . .
H68C H 0.8966 0.1027 0.9082 0.049 Uiso 1 1 calc R U . . .
C69 C 0.8463(4) 0.1443(4) 0.6512(2) 0.0370(12) Uani 1 1 d . . . . .
H69A H 0.8947 0.1198 0.6310 0.044 Uiso 1 1 calc R U . . .
H69B H 0.8302 0.1992 0.6207 0.044 Uiso 1 1 calc R U . . .
C70 C 0.7553(5) 0.0973(4) 0.6680(3) 0.0407(13) Uani 1 1 d . . . . .
H70A H 0.7215 0.0997 0.6292 0.049 Uiso 1 1 calc R U . . .
H70B H 0.7722 0.0409 0.6946 0.049 Uiso 1 1 calc R U . . .
C71 C 0.5911(5) 0.1139(5) 0.6996(3) 0.0565(18) Uani 1 1 d . . . . .
H71A H 0.5687 0.1359 0.6554 0.085 Uiso 1 1 calc R U . . .
H71B H 0.5516 0.1381 0.7238 0.085 Uiso 1 1 calc R U . . .
H71C H 0.5829 0.0562 0.7179 0.085 Uiso 1 1 calc R U . . .
C72 C 0.9707(5) 0.1971(4) 0.6921(3) 0.0493(16) Uani 1 1 d . . . . .
H72A H 1.0198 0.1784 0.6689 0.074 Uiso 1 1 calc R U . . .
H72B H 1.0008 0.1964 0.7310 0.074 Uiso 1 1 calc R U . . .
H72C H 0.9483 0.2515 0.6655 0.074 Uiso 1 1 calc R U . . .
C73 C 0.7769(4) 0.1689(3) 0.3520(2) 0.0271(10) Uani 1 1 d . . . . .
H73A H 0.7625 0.1841 0.3882 0.033 Uiso 1 1 calc R U . . .
H73B H 0.8095 0.2138 0.3184 0.033 Uiso 1 1 calc R U . . .
C74 C 0.8431(4) 0.0958(3) 0.3728(2) 0.0323(11) Uani 1 1 d . . . . .
H74A H 0.9079 0.1067 0.3872 0.039 Uiso 1 1 calc R U . . .
H74B H 0.8125 0.0519 0.4083 0.039 Uiso 1 1 calc R U . . .
C75 C 0.6071(4) 0.2027(3) 0.3289(3) 0.0350(12) Uani 1 1 d . . . . .
H75A H 0.5944 0.1977 0.3724 0.053 Uiso 1 1 calc R U . . .
H75B H 0.5477 0.1886 0.3119 0.053 Uiso 1 1 calc R U . . .
H75C H 0.6238 0.2578 0.3026 0.053 Uiso 1 1 calc R U . . .
C76 C 0.9317(4) 0.0129(4) 0.3313(3) 0.0396(13) Uani 1 1 d . . . . .
H76A H 0.9954 0.0323 0.3385 0.059 Uiso 1 1 calc R U . . .
H76B H 0.9371 -0.0017 0.2946 0.059 Uiso 1 1 calc R U . . .
H76C H 0.9137 -0.0337 0.3689 0.059 Uiso 1 1 calc R U . . .
C77 C 0.6784(5) -0.0724(3) 0.3340(3) 0.0416(14) Uani 1 1 d . . . . .
H77A H 0.6389 -0.1202 0.3562 0.050 Uiso 1 1 calc R U . . .
H77B H 0.7347 -0.0730 0.3616 0.050 Uiso 1 1 calc R U . . .
C78 C 0.7156(5) -0.0718(3) 0.2724(3) 0.0466(15) Uani 1 1 d . . . . .
H78A H 0.7634 -0.1168 0.2800 0.056 Uiso 1 1 calc R U . . .
H78B H 0.6597 -0.0776 0.2470 0.056 Uiso 1 1 calc R U . . .
C79 C 0.5646(6) -0.0034(4) 0.3745(3) 0.0477(16) Uani 1 1 d . . . . .
H79A H 0.5228 -0.0502 0.3906 0.072 Uiso 1 1 calc R U . . .
H79B H 0.5227 0.0450 0.3621 0.072 Uiso 1 1 calc R U . . .
H79C H 0.6110 -0.0054 0.4077 0.072 Uiso 1 1 calc R U . . .
C80 C 0.7986(5) 0.0081(4) 0.1784(3) 0.0430(14) Uani 1 1 d . . . . .
H80A H 0.8550 -0.0292 0.1841 0.065 Uiso 1 1 calc R U . . .
H80B H 0.8200 0.0626 0.1544 0.065 Uiso 1 1 calc R U . . .
H80C H 0.7457 -0.0043 0.1551 0.065 Uiso 1 1 calc R U . . .
C81 C 0.6331(5) 0.2272(5) 0.1640(4) 0.071(2) Uani 1 1 d . . . . .
H81A H 0.5898 0.2460 0.1260 0.086 Uiso 1 1 calc R U . . .
H81B H 0.6248 0.2658 0.1843 0.086 Uiso 1 1 calc R U . . .
C82 C 0.7310(5) 0.2285(5) 0.1441(4) 0.071(3) Uani 1 1 d . . . . .
H82A H 0.7520 0.2844 0.1245 0.086 Uiso 1 1 calc R U . . .
H82B H 0.7353 0.2060 0.1113 0.086 Uiso 1 1 calc R U . . .
C83 C 0.8972(5) 0.1966(4) 0.1776(3) 0.0509(16) Uani 1 1 d . . . . .
H83A H 0.9104 0.1838 0.1405 0.076 Uiso 1 1 calc R U . . .
H83B H 0.9384 0.1617 0.2132 0.076 Uiso 1 1 calc R U . . .
H83C H 0.9130 0.2522 0.1676 0.076 Uiso 1 1 calc R U . . .
C84 C 0.5447(6) 0.1132(5) 0.1775(4) 0.063(2) Uani 1 1 d . . . . .
H84A H 0.4907 0.1483 0.1527 0.095 Uiso 1 1 calc R U . . .
H84B H 0.5170 0.0654 0.2100 0.095 Uiso 1 1 calc R U . . .
H84C H 0.5880 0.0978 0.1494 0.095 Uiso 1 1 calc R U . . .
C85 C 0.2882(5) 0.5899(3) 0.7121(3) 0.0373(13) Uani 1 1 d . . . . .
H85A H 0.3440 0.5951 0.7378 0.045 Uiso 1 1 calc R U . . .
H85B H 0.2443 0.6379 0.7008 0.045 Uiso 1 1 calc R U . . .
C86 C 0.3270(4) 0.5822(3) 0.6530(3) 0.0355(12) Uani 1 1 d . . . . .
H86A H 0.2714 0.5821 0.6252 0.043 Uiso 1 1 calc R U . . .
H86B H 0.3701 0.6271 0.6292 0.043 Uiso 1 1 calc R U . . .
C87 C 0.1957(5) 0.5230(4) 0.8049(3) 0.0461(15) Uani 1 1 d . . . . .
H87A H 0.2504 0.5262 0.8315 0.069 Uiso 1 1 calc R U . . .
H87B H 0.1589 0.4746 0.8276 0.069 Uiso 1 1 calc R U . . .
H87C H 0.1511 0.5697 0.7950 0.069 Uiso 1 1 calc R U . . .
C88 C 0.4383(4) 0.4999(3) 0.6235(2) 0.0338(12) Uani 1 1 d . . . . .
H88A H 0.3932 0.4989 0.5907 0.051 Uiso 1 1 calc R U . . .
H88B H 0.4778 0.4501 0.6403 0.051 Uiso 1 1 calc R U . . .
H88C H 0.4826 0.5448 0.6052 0.051 Uiso 1 1 calc R U . . .
C89 C 0.1826(5) 0.4004(4) 0.6235(3) 0.0436(14) Uani 1 1 d . . . . .
H89A H 0.2206 0.4378 0.5876 0.052 Uiso 1 1 calc R U . . .
H89B H 0.1203 0.3889 0.6068 0.052 Uiso 1 1 calc R U . . .
C90 C 0.2421(5) 0.3252(4) 0.6563(3) 0.0441(14) Uani 1 1 d . . . . .
H90A H 0.2008 0.2850 0.6882 0.053 Uiso 1 1 calc R U . . .
H90B H 0.2654 0.3034 0.6251 0.053 Uiso 1 1 calc R U . . .
C91 C 0.0871(4) 0.4972(4) 0.6458(3) 0.0440(14) Uani 1 1 d . . . . .
H91A H 0.1079 0.5371 0.6049 0.066 Uiso 1 1 calc R U . . .
H91B H 0.0786 0.5221 0.6764 0.066 Uiso 1 1 calc R U . . .
H91C H 0.0241 0.4751 0.6406 0.066 Uiso 1 1 calc R U . . .
C92 C 0.3990(5) 0.2803(4) 0.7045(3) 0.0469(15) Uani 1 1 d . . . . .
H92A H 0.3710 0.2310 0.7348 0.070 Uiso 1 1 calc R U . . .
H92B H 0.4545 0.2952 0.7245 0.070 Uiso 1 1 calc R U . . .
H92C H 0.4228 0.2722 0.6670 0.070 Uiso 1 1 calc R U . . .
C93 C 0.2768(4) 0.2850(3) 0.8544(2) 0.0352(12) Uani 1 1 d . . . . .
H93A H 0.2994 0.2447 0.8381 0.042 Uiso 1 1 calc R U . . .
H93B H 0.2441 0.2574 0.8959 0.042 Uiso 1 1 calc R U . . .
C94 C 0.3618(4) 0.3291(3) 0.8620(2) 0.0382(13) Uani 1 1 d . . . . .
H94A H 0.3398 0.3666 0.8814 0.046 Uiso 1 1 calc R U . . .
H94B H 0.4122 0.2916 0.8901 0.046 Uiso 1 1 calc R U . . .
C95 C 0.1150(5) 0.3092(4) 0.8119(3) 0.0488(16) Uani 1 1 d . . . . .
H95A H 0.1224 0.2603 0.8041 0.073 Uiso 1 1 calc R U . . .
H95B H 0.0725 0.3478 0.7791 0.073 Uiso 1 1 calc R U . . .
H95C H 0.0848 0.2969 0.8536 0.073 Uiso 1 1 calc R U . . .
C96 C 0.4876(5) 0.4129(4) 0.8064(3) 0.0560(18) Uani 1 1 d . . . . .
H96A H 0.4676 0.4524 0.8237 0.084 Uiso 1 1 calc R U . . .
H96B H 0.5174 0.4399 0.7645 0.084 Uiso 1 1 calc R U . . .
H96C H 0.5361 0.3750 0.8349 0.084 Uiso 1 1 calc R U . . .
C97 C 0.8645(4) 0.6955(3) 0.6329(2) 0.0351(12) Uani 1 1 d . . . . .
H97A H 0.9167 0.6857 0.6060 0.042 Uiso 1 1 calc R U . . .
H97B H 0.8443 0.7526 0.6138 0.042 Uiso 1 1 calc R U . . .
C98 C 0.7791(4) 0.6463(3) 0.6367(2) 0.0360(12) Uani 1 1 d . . . . .
H98A H 0.7501 0.6610 0.5940 0.043 Uiso 1 1 calc R U . . .
H98B H 0.8003 0.5895 0.6531 0.043 Uiso 1 1 calc R U . . .
C99 C 0.6142(5) 0.6274(4) 0.6743(3) 0.0458(15) Uani 1 1 d . . . . .
H99A H 0.5876 0.6542 0.6313 0.069 Uiso 1 1 calc R U . . .
H99B H 0.5682 0.6360 0.7046 0.069 Uiso 1 1 calc R U . . .
H99C H 0.6223 0.5702 0.6846 0.069 Uiso 1 1 calc R U . . .
C100 C 0.9873(5) 0.7198(4) 0.6945(3) 0.0525(17) Uani 1 1 d . . . . .
H10A H 1.0380 0.7103 0.6672 0.079 Uiso 1 1 calc R U . . .
H10B H 1.0134 0.7028 0.7377 0.079 Uiso 1 1 calc R U . . .
H10C H 0.9693 0.7767 0.6781 0.079 Uiso 1 1 calc R U . . .
C101 C 0.6725(4) 0.5341(3) 0.8651(2) 0.0332(12) Uani 1 1 d . . . . .
H10D H 0.6103 0.5060 0.8819 0.040 Uiso 1 1 calc R U . . .
H10E H 0.7067 0.5420 0.9001 0.040 Uiso 1 1 calc R U . . .
C102 C 0.7385(4) 0.4859(3) 0.8387(2) 0.0309(11) Uani 1 1 d . . . . .
H10F H 0.7625 0.4364 0.8735 0.037 Uiso 1 1 calc R U . . .
H10G H 0.7007 0.4712 0.8084 0.037 Uiso 1 1 calc R U . . .
C103 C 0.5738(4) 0.6519(3) 0.8313(2) 0.0388(13) Uani 1 1 d . . . . .
H10H H 0.5116 0.6237 0.8364 0.058 Uiso 1 1 calc R U . . .
H10I H 0.5659 0.7052 0.7975 0.058 Uiso 1 1 calc R U . . .
H10J H 0.5906 0.6566 0.8711 0.058 Uiso 1 1 calc R U . . .
C104 C 0.8962(5) 0.4870(4) 0.7937(4) 0.0497(16) Uani 1 1 d . . . . .
H10K H 0.9200 0.4443 0.8329 0.075 Uiso 1 1 calc R U . . .
H10L H 0.9511 0.5217 0.7730 0.075 Uiso 1 1 calc R U . . .
H10M H 0.8705 0.4637 0.7652 0.075 Uiso 1 1 calc R U . . .
C105 C 0.7870(5) 0.8039(3) 0.7851(3) 0.0444(14) Uani 1 1 d . . . . .
H10N H 0.7430 0.8405 0.7966 0.053 Uiso 1 1 calc R U . . .
H10O H 0.8435 0.8344 0.7606 0.053 Uiso 1 1 calc R U . . .
C106 C 0.8239(5) 0.7373(4) 0.8437(3) 0.0435(14) Uani 1 1 d . . . . .
H10P H 0.8680 0.7577 0.8678 0.052 Uiso 1 1 calc R U . . .
H10Q H 0.7676 0.7111 0.8712 0.052 Uiso 1 1 calc R U . . .
C107 C 0.6924(5) 0.8318(4) 0.6930(3) 0.0464(15) Uani 1 1 d . . . . .
H10R H 0.6441 0.8643 0.7052 0.070 Uiso 1 1 calc R U . . .
H10S H 0.6592 0.8070 0.6679 0.070 Uiso 1 1 calc R U . . .
H10T H 0.7451 0.8656 0.6677 0.070 Uiso 1 1 calc R U . . .
C108 C 0.9305(5) 0.6235(3) 0.8764(3) 0.0434(14) Uani 1 1 d . . . . .
H10U H 0.9800 0.6493 0.8922 0.065 Uiso 1 1 calc R U . . .
H10V H 0.9637 0.5854 0.8617 0.065 Uiso 1 1 calc R U . . .
H10W H 0.8843 0.5953 0.9106 0.065 Uiso 1 1 calc R U . . .
Li1 Li 0.7760(7) 0.1449(5) 0.7724(4) 0.0302(18) Uani 1 1 d . . . . .
Li2 Li 0.7204(7) 0.0957(5) 0.2659(4) 0.0302(18) Uani 1 1 d . . . . .
Li3 Li 0.2857(7) 0.4203(5) 0.7317(4) 0.0301(18) Uani 1 1 d . . . . .
Li4 Li 0.7820(7) 0.6552(5) 0.7608(4) 0.0307(18) Uani 1 1 d . . . . .
O1 O 0.6602(3) 0.1106(3) 0.84186(19) 0.0455(10) Uani 1 1 d . . . . .
O2 O 0.8071(3) 0.0198(2) 0.82447(18) 0.0436(10) Uani 1 1 d . . . . .
O3 O 0.7305(3) 0.2644(2) 0.74526(16) 0.0338(8) Uani 1 1 d . . . . .
O4 O 0.8781(3) 0.1862(2) 0.82205(16) 0.0303(8) Uani 1 1 d . . . . .
O5 O 0.6919(3) 0.1306(2) 0.70217(17) 0.0365(9) Uani 1 1 d . . . . .
O6 O 0.8883(3) 0.1462(2) 0.70796(15) 0.0338(8) Uani 1 1 d . . . . .
O7 O 0.6874(3) 0.1508(2) 0.32864(16) 0.0292(8) Uani 1 1 d . . . . .
O8 O 0.8566(3) 0.0745(2) 0.31925(16) 0.0330(8) Uani 1 1 d . . . . .
O9 O 0.6192(3) -0.0032(2) 0.32025(16) 0.0372(9) Uani 1 1 d . . . . .
O10 O 0.7623(3) 0.0013(2) 0.23927(17) 0.0379(9) Uani 1 1 d . . . . .
O11 O 0.5997(3) 0.1531(2) 0.20649(16) 0.0353(9) Uani 1 1 d . . . . .
O12 O 0.7960(3) 0.1850(2) 0.19428(16) 0.0361(9) Uani 1 1 d . . . . .
O13 O 0.3822(3) 0.5086(2) 0.67357(16) 0.0312(8) Uani 1 1 d . . . . .
O14 O 0.2346(3) 0.5209(2) 0.74720(16) 0.0339(8) Uani 1 1 d . . . . .
O15 O 0.1611(3) 0.4346(2) 0.66848(17) 0.0359(9) Uani 1 1 d . . . . .
O16 O 0.3245(3) 0.3424(2) 0.68619(18) 0.0367(9) Uani 1 1 d . . . . .
O17 O 0.4031(3) 0.3717(2) 0.80097(16) 0.0355(9) Uani 1 1 d . . . . .
O18 O 0.2081(3) 0.3411(2) 0.81044(16) 0.0346(8) Uani 1 1 d . . . . .
O19 O 0.6511(3) 0.6088(2) 0.81482(16) 0.0323(8) Uani 1 1 d . . . . .
O20 O 0.8190(3) 0.5324(2) 0.80808(18) 0.0345(8) Uani 1 1 d . . . . .
O21 O 0.8766(3) 0.6828(2) 0.82458(16) 0.0363(9) Uani 1 1 d . . . . .
O22 O 0.7340(3) 0.7719(2) 0.74808(17) 0.0357(9) Uani 1 1 d . . . . .
O23 O 0.7070(3) 0.6588(2) 0.67809(16) 0.0340(8) Uani 1 1 d . . . . .
O24 O 0.9016(3) 0.6756(2) 0.69523(16) 0.0364(9) 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 C6 1.417(6) . ?
C1 C13 1.434(7) . ?
C1 C2 1.446(6) . ?
C2 C21 1.412(6) . ?
C2 C3 1.449(7) . ?
C3 C24 1.407(6) . ?
C3 C4 1.465(6) . ?
C4 C5 1.401(6) . ?
C4 C20 1.433(6) . ?
C5 C6 1.377(6) . ?
C5 C14 1.408(6) . ?
C6 C7 1.400(6) . ?
C7 C8 1.433(6) . ?
C7 C25 1.457(6) . ?
C8 C9 1.399(7) . ?
C8 C13 1.465(7) . ?
C9 C10 1.391(7) . ?
C10 C11 1.402(7) . ?
C11 C12 1.367(7) . ?
C12 C13 1.412(7) . ?
C14 C15 1.424(6) . ?
C14 C26 1.462(6) . ?
C15 C16 1.394(6) . ?
C15 C20 1.483(6) . ?
C16 C17 1.371(7) . ?
C17 C18 1.406(7) . ?
C18 C19 1.375(7) . ?
C19 C20 1.391(6) . ?
C21 C22 1.375(7) . ?
C22 C23 1.383(7) . ?
C23 C24 1.391(7) . ?
C25 C30 1.399(6) . ?
C25 C26 1.445(6) . ?
C26 C27 1.411(6) . ?
C27 C28 1.374(7) . ?
C28 C29 1.370(7) . ?
C29 C30 1.395(7) . ?
C31 C32 1.382(6) . ?
C31 C43 1.398(6) . ?
C31 C36 1.404(6) . ?
C32 C44 1.396(6) . ?
C32 C33 1.408(6) . ?
C33 C50 1.426(6) . ?
C33 C34 1.455(6) . ?
C34 C60 1.410(6) . ?
C34 C35 1.447(6) . ?
C35 C57 1.408(6) . ?
C35 C36 1.452(6) . ?
C36 C37 1.435(6) . ?
C37 C38 1.392(7) . ?
C37 C42 1.469(6) . ?
C38 C39 1.396(7) . ?
C39 C40 1.402(7) . ?
C40 C41 1.373(7) . ?
C41 C42 1.409(7) . ?
C42 C43 1.433(6) . ?
C43 C51 1.454(6) . ?
C44 C45 1.430(6) . ?
C44 C56 1.456(6) . ?
C45 C46 1.402(6) . ?
C45 C50 1.472(7) . ?
C46 C47 1.402(7) . ?
C47 C48 1.379(7) . ?
C48 C49 1.380(7) . ?
C49 C50 1.407(6) . ?
C51 C52 1.418(6) . ?
C51 C56 1.444(7) . ?
C52 C53 1.378(7) . ?
C53 C54 1.384(7) . ?
C54 C55 1.388(7) . ?
C55 C56 1.411(6) . ?
C57 C58 1.399(7) . ?
C58 C59 1.365(7) . ?
C59 C60 1.381(7) . ?
C61 O2 1.402(9) . ?
C61 C62 1.417(11) . ?
C62 O1 1.383(8) . ?
C63 O1 1.414(8) . ?
C64 O2 1.414(8) . ?
C65 O3 1.417(7) . ?
C65 C66 1.499(7) . ?
C66 O4 1.422(6) . ?
C67 O3 1.420(6) . ?
C68 O4 1.421(6) . ?
C69 O6 1.439(6) . ?
C69 C70 1.480(8) . ?
C70 O5 1.429(7) . ?
C71 O5 1.409(7) . ?
C72 O6 1.422(7) . ?
C73 O7 1.426(6) . ?
C73 C74 1.498(7) . ?
C74 O8 1.436(6) . ?
C75 O7 1.419(6) . ?
C76 O8 1.435(6) . ?
C77 O9 1.402(7) . ?
C77 C78 1.491(9) . ?
C78 O10 1.415(7) . ?
C79 O9 1.438(7) . ?
C80 O10 1.435(6) . ?
C81 C82 1.390(11) . ?
C81 O11 1.407(8) . ?
C82 O12 1.410(8) . ?
C83 O12 1.413(7) . ?
C84 O11 1.396(8) . ?
C85 O14 1.417(6) . ?
C85 C86 1.505(8) . ?
C86 O13 1.427(6) . ?
C87 O14 1.433(6) . ?
C88 O13 1.427(6) . ?
C89 O15 1.425(7) . ?
C89 C90 1.493(9) . ?
C90 O16 1.419(7) . ?
C91 O15 1.431(7) . ?
C92 O16 1.428(7) . ?
C93 O18 1.440(6) . ?
C93 C94 1.471(8) . ?
C94 O17 1.424(6) . ?
C95 O18 1.396(7) . ?
C96 O17 1.420(7) . ?
C97 O24 1.421(6) . ?
C97 C98 1.465(8) . ?
C98 O23 1.427(6) . ?
C99 O23 1.411(7) . ?
C100 O24 1.426(7) . ?
C101 O19 1.422(6) . ?
C101 C102 1.516(8) . ?
C102 O20 1.403(6) . ?
C103 O19 1.424(7) . ?
C104 O20 1.429(7) . ?
C105 O22 1.417(7) . ?
C105 C106 1.492(8) . ?
C106 O21 1.409(7) . ?
C107 O22 1.414(7) . ?
C108 O21 1.440(6) . ?
Li1 O5 2.083(9) . ?
Li1 O3 2.096(10) . ?
Li1 O6 2.099(9) . ?
Li1 O4 2.130(9) . ?
Li1 O1 2.143(9) . ?
Li1 O2 2.152(9) . ?
Li2 O12 2.089(9) . ?
Li2 O7 2.094(9) . ?
Li2 O11 2.104(9) . ?
Li2 O10 2.106(9) . ?
Li2 O8 2.156(9) . ?
Li2 O9 2.242(10) . ?
Li3 O14 2.101(10) . ?
Li3 O18 2.109(9) . ?
Li3 O13 2.116(9) . ?
Li3 O16 2.123(10) . ?
Li3 O17 2.162(9) . ?
Li3 O15 2.173(9) . ?
Li4 O22 2.117(10) . ?
Li4 O20 2.118(9) . ?
Li4 O24 2.133(9) . ?
Li4 O23 2.137(9) . ?
Li4 O19 2.143(9) . ?
Li4 O21 2.164(9) . ?

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
C6 C1 C13 104.6(4) . . ?
C6 C1 C2 118.1(4) . . ?
C13 C1 C2 137.0(4) . . ?
C21 C2 C1 123.1(4) . . ?
C21 C2 C3 117.5(4) . . ?
C1 C2 C3 119.4(4) . . ?
C24 C3 C2 118.0(4) . . ?
C24 C3 C4 122.3(4) . . ?
C2 C3 C4 119.7(4) . . ?
C5 C4 C20 105.3(4) . . ?
C5 C4 C3 117.6(4) . . ?
C20 C4 C3 136.1(4) . . ?
C6 C5 C4 122.5(4) . . ?
C6 C5 C14 122.8(4) . . ?
C4 C5 C14 113.5(4) . . ?
C5 C6 C7 122.9(4) . . ?
C5 C6 C1 122.2(4) . . ?
C7 C6 C1 113.8(4) . . ?
C6 C7 C8 105.2(4) . . ?
C6 C7 C25 117.4(4) . . ?
C8 C7 C25 136.4(4) . . ?
C9 C8 C7 133.2(4) . . ?
C9 C8 C13 118.6(4) . . ?
C7 C8 C13 108.1(4) . . ?
C10 C9 C8 120.6(5) . . ?
C9 C10 C11 120.5(4) . . ?
C12 C11 C10 120.9(4) . . ?
C11 C12 C13 120.8(5) . . ?
C12 C13 C1 133.1(4) . . ?
C12 C13 C8 118.6(4) . . ?
C1 C13 C8 108.3(4) . . ?
C5 C14 C15 105.9(4) . . ?
C5 C14 C26 116.9(4) . . ?
C15 C14 C26 136.2(4) . . ?
C16 C15 C14 134.2(4) . . ?
C16 C15 C20 118.2(4) . . ?
C14 C15 C20 107.3(4) . . ?
C17 C16 C15 121.8(5) . . ?
C16 C17 C18 119.7(4) . . ?
C19 C18 C17 120.9(4) . . ?
C18 C19 C20 121.5(5) . . ?
C19 C20 C4 134.2(4) . . ?
C19 C20 C15 117.7(4) . . ?
C4 C20 C15 107.9(4) . . ?
C22 C21 C2 122.3(4) . . ?
C21 C22 C23 120.4(4) . . ?
C22 C23 C24 119.5(4) . . ?
C23 C24 C3 122.1(4) . . ?
C30 C25 C26 117.6(4) . . ?
C30 C25 C7 122.5(4) . . ?
C26 C25 C7 119.8(4) . . ?
C27 C26 C25 118.1(4) . . ?
C27 C26 C14 121.8(4) . . ?
C25 C26 C14 120.0(4) . . ?
C28 C27 C26 122.3(4) . . ?
C29 C28 C27 119.8(4) . . ?
C28 C29 C30 120.4(4) . . ?
C29 C30 C25 121.9(4) . . ?
C32 C31 C43 122.4(4) . . ?
C32 C31 C36 122.0(4) . . ?
C43 C31 C36 114.1(4) . . ?
C31 C32 C44 122.6(4) . . ?
C31 C32 C33 122.6(4) . . ?
C44 C32 C33 113.6(4) . . ?
C32 C33 C50 105.6(4) . . ?
C32 C33 C34 117.7(4) . . ?
C50 C33 C34 136.3(4) . . ?
C60 C34 C35 117.3(4) . . ?
C60 C34 C33 123.2(4) . . ?
C35 C34 C33 119.5(4) . . ?
C57 C35 C34 118.2(4) . . ?
C57 C35 C36 122.1(4) . . ?
C34 C35 C36 119.7(4) . . ?
C31 C36 C37 104.9(4) . . ?
C31 C36 C35 118.0(4) . . ?
C37 C36 C35 135.9(4) . . ?
C38 C37 C36 133.2(4) . . ?
C38 C37 C42 118.7(4) . . ?
C36 C37 C42 107.9(4) . . ?
C37 C38 C39 120.8(4) . . ?
C38 C39 C40 120.3(4) . . ?
C41 C40 C39 120.7(4) . . ?
C40 C41 C42 121.0(4) . . ?
C41 C42 C43 133.4(4) . . ?
C41 C42 C37 118.4(4) . . ?
C43 C42 C37 107.9(4) . . ?
C31 C43 C42 105.2(4) . . ?
C31 C43 C51 117.8(4) . . ?
C42 C43 C51 135.7(4) . . ?
C32 C44 C45 105.1(4) . . ?
C32 C44 C56 117.4(4) . . ?
C45 C44 C56 136.5(4) . . ?
C46 C45 C44 133.0(4) . . ?
C46 C45 C50 118.5(4) . . ?
C44 C45 C50 108.3(4) . . ?
C45 C46 C47 120.0(5) . . ?
C48 C47 C46 121.2(4) . . ?
C47 C48 C49 121.1(5) . . ?
C48 C49 C50 120.6(5) . . ?
C49 C50 C33 133.9(4) . . ?
C49 C50 C45 118.7(4) . . ?
C33 C50 C45 107.4(4) . . ?
C52 C51 C56 118.4(4) . . ?
C52 C51 C43 122.1(4) . . ?
C56 C51 C43 119.4(4) . . ?
C53 C52 C51 122.0(4) . . ?
C52 C53 C54 119.7(4) . . ?
C53 C54 C55 120.3(4) . . ?
C54 C55 C56 122.2(4) . . ?
C55 C56 C51 117.3(4) . . ?
C55 C56 C44 122.6(4) . . ?
C51 C56 C44 119.9(4) . . ?
C58 C57 C35 121.6(4) . . ?
C59 C58 C57 119.9(4) . . ?
C58 C59 C60 120.4(4) . . ?
C59 C60 C34 122.4(4) . . ?
O2 C61 C62 114.0(6) . . ?
O1 C62 C61 113.2(6) . . ?
O3 C65 C66 108.4(4) . . ?
O4 C66 C65 106.1(4) . . ?
O6 C69 C70 108.8(4) . . ?
O5 C70 C69 107.7(4) . . ?
O7 C73 C74 107.6(4) . . ?
O8 C74 C73 107.4(4) . . ?
O9 C77 C78 107.1(4) . . ?
O10 C78 C77 108.4(5) . . ?
C82 C81 O11 116.1(6) . . ?
C81 C82 O12 112.4(6) . . ?
O14 C85 C86 108.2(4) . . ?
O13 C86 C85 106.2(4) . . ?
O15 C89 C90 108.1(4) . . ?
O16 C90 C89 108.4(5) . . ?
O18 C93 C94 108.2(4) . . ?
O17 C94 C93 108.3(4) . . ?
O24 C97 C98 108.5(4) . . ?
O23 C98 C97 108.9(4) . . ?
O19 C101 C102 107.6(4) . . ?
O20 C102 C101 108.2(4) . . ?
O22 C105 C106 108.9(5) . . ?
O21 C106 C105 107.4(5) . . ?
O5 Li1 O3 93.2(4) . . ?
O5 Li1 O6 79.8(3) . . ?
O3 Li1 O6 104.9(4) . . ?
O5 Li1 O4 164.0(5) . . ?
O3 Li1 O4 77.7(3) . . ?
O6 Li1 O4 89.7(4) . . ?
O5 Li1 O1 94.6(4) . . ?
O3 Li1 O1 89.6(4) . . ?
O6 Li1 O1 164.6(5) . . ?
O4 Li1 O1 98.5(4) . . ?
O5 Li1 O2 95.4(4) . . ?
O3 Li1 O2 164.6(5) . . ?
O6 Li1 O2 89.2(4) . . ?
O4 Li1 O2 96.6(4) . . ?
O1 Li1 O2 77.0(3) . . ?
O12 Li2 O7 101.5(4) . . ?
O12 Li2 O11 80.8(3) . . ?
O7 Li2 O11 92.7(4) . . ?
O12 Li2 O10 97.2(4) . . ?
O7 Li2 O10 156.3(4) . . ?
O11 Li2 O10 104.6(4) . . ?
O12 Li2 O8 85.8(4) . . ?
O7 Li2 O8 78.5(3) . . ?
O11 Li2 O8 162.2(5) . . ?
O10 Li2 O8 88.6(4) . . ?
O12 Li2 O9 164.4(4) . . ?
O7 Li2 O9 89.9(4) . . ?
O11 Li2 O9 88.1(4) . . ?
O10 Li2 O9 74.9(3) . . ?
O8 Li2 O9 107.1(4) . . ?
O14 Li3 O18 93.1(4) . . ?
O14 Li3 O13 78.2(3) . . ?
O18 Li3 O13 163.1(5) . . ?
O14 Li3 O16 161.8(4) . . ?
O18 Li3 O16 99.6(4) . . ?
O13 Li3 O16 92.5(4) . . ?
O14 Li3 O17 103.1(4) . . ?
O18 Li3 O17 78.2(3) . . ?
O13 Li3 O17 89.7(4) . . ?
O16 Li3 O17 92.3(4) . . ?
O14 Li3 O15 89.8(4) . . ?
O18 Li3 O15 92.2(4) . . ?
O13 Li3 O15 102.0(3) . . ?
O16 Li3 O15 76.8(3) . . ?
O17 Li3 O15 164.2(5) . . ?
O22 Li4 O20 159.1(5) . . ?
O22 Li4 O24 102.9(4) . . ?
O20 Li4 O24 93.5(4) . . ?
O22 Li4 O23 93.8(4) . . ?
O20 Li4 O23 102.2(4) . . ?
O24 Li4 O23 78.6(3) . . ?
O22 Li4 O19 89.9(4) . . ?
O20 Li4 O19 77.2(3) . . ?
O24 Li4 O19 162.5(5) . . ?
O23 Li4 O19 88.9(4) . . ?
O22 Li4 O21 76.7(3) . . ?
O20 Li4 O21 90.6(4) . . ?
O24 Li4 O21 89.9(4) . . ?
O23 Li4 O21 163.2(4) . . ?
O19 Li4 O21 104.8(4) . . ?
C62 O1 C63 113.6(5) . . ?
C62 O1 Li1 113.0(5) . . ?
C63 O1 Li1 132.3(4) . . ?
C61 O2 C64 116.1(5) . . ?
C61 O2 Li1 111.5(5) . . ?
C64 O2 Li1 128.8(4) . . ?
C65 O3 C67 111.4(4) . . ?
C65 O3 Li1 113.2(4) . . ?
C67 O3 Li1 126.0(4) . . ?
C68 O4 C66 113.2(4) . . ?
C68 O4 Li1 123.2(4) . . ?
C66 O4 Li1 105.1(4) . . ?
C71 O5 C70 113.3(5) . . ?
C71 O5 Li1 131.9(4) . . ?
C70 O5 Li1 108.1(4) . . ?
C72 O6 C69 109.7(4) . . ?
C72 O6 Li1 125.2(4) . . ?
C69 O6 Li1 110.6(4) . . ?
C75 O7 C73 112.4(4) . . ?
C75 O7 Li2 130.4(4) . . ?
C73 O7 Li2 109.9(4) . . ?
C76 O8 C74 111.5(4) . . ?
C76 O8 Li2 130.1(4) . . ?
C74 O8 Li2 110.1(4) . . ?
C77 O9 C79 112.5(4) . . ?
C77 O9 Li2 104.0(4) . . ?
C79 O9 Li2 121.6(4) . . ?
C78 O10 C80 112.4(4) . . ?
C78 O10 Li2 116.0(4) . . ?
C80 O10 Li2 126.5(4) . . ?
C84 O11 C81 113.6(6) . . ?
C84 O11 Li2 120.7(5) . . ?
C81 O11 Li2 106.5(4) . . ?
C82 O12 C83 113.4(4) . . ?
C82 O12 Li2 110.4(4) . . ?
C83 O12 Li2 133.5(4) . . ?
C88 O13 C86 112.4(4) . . ?
C88 O13 Li3 122.5(4) . . ?
C86 O13 Li3 106.3(4) . . ?
C85 O14 C87 111.8(4) . . ?
C85 O14 Li3 112.8(4) . . ?
C87 O14 Li3 127.3(4) . . ?
C89 O15 C91 112.1(4) . . ?
C89 O15 Li3 111.7(4) . . ?
C91 O15 Li3 129.6(4) . . ?
C90 O16 C92 112.5(4) . . ?
C90 O16 Li3 112.5(4) . . ?
C92 O16 Li3 127.9(4) . . ?
C96 O17 C94 110.1(4) . . ?
C96 O17 Li3 125.6(4) . . ?
C94 O17 Li3 109.9(4) . . ?
C95 O18 C93 112.3(4) . . ?
C95 O18 Li3 128.6(4) . . ?
C93 O18 Li3 109.9(4) . . ?
C101 O19 C103 111.7(4) . . ?
C101 O19 Li4 110.7(4) . . ?
C103 O19 Li4 127.6(4) . . ?
C102 O20 C104 112.4(4) . . ?
C102 O20 Li4 113.8(4) . . ?
C104 O20 Li4 128.6(4) . . ?
C106 O21 C108 111.9(4) . . ?
C106 O21 Li4 107.6(4) . . ?
C108 O21 Li4 123.7(4) . . ?
C107 O22 C105 112.2(4) . . ?
C107 O22 Li4 127.8(4) . . ?
C105 O22 Li4 113.9(4) . . ?
C99 O23 C98 112.8(4) . . ?
C99 O23 Li4 128.1(4) . . ?
C98 O23 Li4 108.1(4) . . ?
C97 O24 C100 111.3(4) . . ?
C97 O24 Li4 110.2(4) . . ?
C100 O24 Li4 125.0(4) . . ?

_refine_diff_density_max         0.703
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.119


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dimethoxyethane'
_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_3
_database_code_depnum_ccdc_archive 'CCDC 1560684'
_audit_update_record             
;
2017-07-06 deposited with the CCDC.
2017-09-07 downloaded from the CCDC.
;

_audit_creation_date             2016-06-08
_audit_block_code                DOPT/Na/Diglyme/10106/100K
_chemical_compound_source        diglyme

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'p 21/n'
_symmetry_space_group_name_Hall  '-p 2yn'
_symmetry_Int_Tables_number      14

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3.00 -4.00 4.00 0.2510
1.00 0.00 3.00 0.3180
-1.00 -3.00 -4.00 0.2570
0.00 2.00 1.00 0.2270
3.00 2.00 -4.00 0.1700
1.00 -4.00 0.00 0.3210
-2.00 1.00 -4.00 0.2450
-2.00 5.00 -2.00 0.2300
-2.00 1.00 5.00 0.2630
1.00 1.00 -4.00 0.2010
0.00 -1.00 -1.00 0.2910
_diffrn_radiation_source         'Incoatec I\mS micro-focus X-ray source'
_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        
'5,6:11,12-di-o-phenylenetetracene tetra(diglyme)disodium'

_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H16, 2(C12 H28 Na O6)'
_chemical_formula_sum            'C54 H72 Na2 O12'
_chemical_formula_weight         959.09

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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.101(2)
_cell_length_b                   13.542(2)
_cell_length_c                   15.849(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.704(3)
_cell_angle_gamma                90
_cell_volume                     2533.7(8)
_cell_formula_units_Z            2


_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9372
_cell_measurement_theta_min      2.2887
_cell_measurement_theta_max      35.9291

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_F_000             1028
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.614
_exptl_crystal_size_mid          0.593
_exptl_crystal_size_min          0.533
_exptl_absorpt_coefficient_mu    0.102
_shelx_estimated_absorpt_T_min   0.890
_shelx_estimated_absorpt_T_max   0.948

_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.94331
_exptl_absorpt_correction_T_max  0.96625
_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                   I\mS
_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            256525
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.635
_diffrn_reflns_theta_max         37.597
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13081
_reflns_number_gt                10334
_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    'SHELXS (G. M. Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL (G. M. Sheldrick, 2013)'
_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 0.7265 and 1.0000 (SADABS).

INTENSITY STATISTICS FOR DATASET 

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

  Inf - 2.45     203    208     97.6    26.10     56.08   73.68  0.0390  0.0116
 2.45 - 1.62     473    473    100.0    29.02     20.77   70.93  0.0364  0.0112
 1.62 - 1.28     689    689    100.0    29.33      9.14   61.91  0.0414  0.0118
 1.28 - 1.11     690    690    100.0    28.23      7.38   54.75  0.0470  0.0127
 1.11 - 1.01     650    650    100.0    26.22      5.71   48.68  0.0539  0.0141
 1.01 - 0.93     757    757    100.0    24.54      3.43   38.01  0.0650  0.0174
 0.93 - 0.88     624    624    100.0    23.14      1.99   28.53  0.0872  0.0236
 0.88 - 0.83     765    765    100.0    21.81      1.72   24.50  0.0984  0.0273
 0.83 - 0.80     558    558    100.0    20.98      1.38   21.55  0.1097  0.0324
 0.80 - 0.76     889    889    100.0    19.94      1.46   20.45  0.1159  0.0341
 0.76 - 0.74     525    525    100.0    18.86      1.36   18.24  0.1303  0.0382
 0.74 - 0.71     878    878    100.0    18.17      1.29   17.52  0.1287  0.0417
 0.71 - 0.69     689    689    100.0    17.57      1.03   14.46  0.1543  0.0511
 0.69 - 0.67     770    770    100.0    16.63      1.00   13.34  0.1666  0.0559
 0.67 - 0.66     406    406    100.0    16.29      0.94   12.82  0.1778  0.0603
 0.66 - 0.64     928    928    100.0    15.63      0.73   10.12  0.2116  0.0771
 0.64 - 0.63     495    495    100.0    14.92      0.65    8.67  0.2375  0.0893
 0.63 - 0.62     536    536    100.0    14.51      0.61    8.11  0.2520  0.0973
 0.62 - 0.60    1186   1186    100.0    13.52      0.60    7.45  0.2749  0.1070
 0.60 - 0.59     618    643     96.1     4.81      0.50    4.02  0.3312  0.2368
 0.59 - 0.58     186    520     35.8     0.63      0.61    2.66  0.2443  0.3288
#-------------------------------------------------------------------------------
 0.68 - 0.58    4762   5121     93.0    12.20      0.68    8.46  0.2265  0.1064
  Inf - 0.58   13515  13879     97.4    18.84      3.68   24.89  0.0579  0.0219
#-------------------------------------------------------------------------------

 Several low-angle reflections were shadowed by the beamstop and were not 
 included in the data for the final refinement cycles. Part of one diglyme 
 ligand is partially (ca. 23%) disordered. This effect was observed in two 
 independent crystals. H atoms were calculated, also on the disordered 
 diglyme ligand, and refined using a riding model. The crystal scattered well 
 to a resolution of 0.58 Å. Data were measured with an average redundancy
 of over 18. The highest peak in the residual electron density indicates 
 that the 5,6:11,12-di-o-phenylene-tetracene dianion is partially rotated by 
 90ο about an axis passing through the central C-C bond and perpendicular 
 to the plane of the molecule. Refinement of C15 over two positions resulted 
 in an occupancy of the minor component of less that 5%.

 Highest peak    1.09  at  0.0371 -0.0036  0.0354  [  0.93 A from C15 ]
 Deepest hole   -0.55  at  0.4878  0.3851  0.0497  [  0.51 A from H22D ], Please see _refine_special_details
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0680P)²+1.1582P] 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         13081
_refine_ls_number_parameters     331
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0534
_refine_ls_wR_factor_ref         0.1546
_refine_ls_wR_factor_gt          0.1356
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_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 0.62341(7) 0.55983(6) 0.64326(5) 0.01497(12) Uani 1 1 d . . . . .
C2 C 0.67666(8) 0.60823(7) 0.72001(5) 0.01918(14) Uani 1 1 d . . . . .
H2 H 0.6458 0.6689 0.7343 0.023 Uiso 1 1 calc R U . . .
C3 C 0.77276(9) 0.57087(7) 0.77596(6) 0.02270(16) Uani 1 1 d . . . . .
H3 H 0.8068 0.6061 0.8269 0.027 Uiso 1 1 calc R U . . .
C4 C 0.81858(8) 0.48144(7) 0.75660(6) 0.02140(16) Uani 1 1 d . . . . .
H4 H 0.8845 0.4556 0.7941 0.026 Uiso 1 1 calc R U . . .
C5 C 0.76737(7) 0.43015(6) 0.68215(6) 0.01792(14) Uani 1 1 d . . . . .
H5 H 0.7987 0.3687 0.6705 0.022 Uiso 1 1 calc R U . . .
C6 C 0.67085(7) 0.46575(6) 0.62339(5) 0.01474(12) Uani 1 1 d . . . . .
C7 C 0.61852(7) 0.41321(6) 0.54525(5) 0.01461(12) Uani 1 1 d . . . . .
C8 C 0.63254(7) 0.32072(6) 0.50431(5) 0.01553(13) Uani 1 1 d . . . . .
C9 C 0.70947(8) 0.24232(6) 0.52675(6) 0.01892(14) Uani 1 1 d . . . . .
H9 H 0.7684 0.2470 0.5773 0.023 Uiso 1 1 calc R U . . .
C10 C 0.70018(9) 0.15799(7) 0.47571(6) 0.02217(16) Uani 1 1 d . . . . .
H10 H 0.7527 0.1055 0.4918 0.027 Uiso 1 1 calc R U . . .
C11 C 0.61406(9) 0.14942(7) 0.40062(6) 0.02277(16) Uani 1 1 d . . . . .
H11 H 0.6085 0.0910 0.3667 0.027 Uiso 1 1 calc R U . . .
C12 C 0.53681(8) 0.22546(6) 0.37537(6) 0.01992(15) Uani 1 1 d . . . . .
H12 H 0.4794 0.2189 0.3241 0.024 Uiso 1 1 calc R U . . .
C13 C 0.54280(7) 0.31213(6) 0.42512(5) 0.01601(13) Uani 1 1 d . . . . .
C14 C 0.47441(7) 0.39994(6) 0.41652(5) 0.01471(12) Uani 1 1 d . . . . .
C15 C 0.52279(7) 0.45539(6) 0.49052(5) 0.01433(12) Uani 1 1 d . . . . .
C16 C 0.44953(10) 0.10903(8) 0.57810(8) 0.0285(2) Uani 1 1 d . . . . .
H16A H 0.4789 0.0507 0.5537 0.043 Uiso 1 1 calc R U . . .
H16B H 0.4797 0.1109 0.6408 0.043 Uiso 1 1 calc R U . . .
H16C H 0.4729 0.1687 0.5517 0.043 Uiso 1 1 calc R U . . .
C17 C 0.27760(9) 0.10648(7) 0.47059(6) 0.02364(17) Uani 1 1 d . . . . .
H17A H 0.2022 0.0747 0.4608 0.028 Uiso 1 1 calc R U . . .
H17B H 0.3248 0.0683 0.4385 0.028 Uiso 1 1 calc R U . . .
C18 C 0.26461(9) 0.21063(7) 0.43643(6) 0.02147(16) Uani 1 1 d . . . . .
H18A H 0.3393 0.2436 0.4457 0.026 Uiso 1 1 calc R U . . .
H18B H 0.2300 0.2107 0.3737 0.026 Uiso 1 1 calc R U . . .
C19 C 0.19767(8) 0.36545(7) 0.47558(6) 0.01989(15) Uani 1 1 d . . . . .
H19A H 0.1757 0.3853 0.4140 0.024 Uiso 1 1 calc R U . . .
H19B H 0.2755 0.3893 0.4997 0.024 Uiso 1 1 calc R U . . .
C20 C 0.11687(8) 0.40823(7) 0.52519(6) 0.02236(16) Uani 1 1 d . . . . .
H20A H 0.1194 0.4812 0.5231 0.027 Uiso 1 1 calc R U . . .
H20B H 0.0387 0.3867 0.4991 0.027 Uiso 1 1 calc R U . . .
C21 C 0.06695(13) 0.40388(10) 0.66053(9) 0.0372(3) Uani 1 1 d . . . . .
H21A H 0.0648 0.4761 0.6644 0.056 Uiso 1 1 calc R U . . .
H21B H 0.0882 0.3758 0.7188 0.056 Uiso 1 1 calc R U . . .
H21C H -0.0080 0.3793 0.6316 0.056 Uiso 1 1 calc R U . . .
C22A C -0.00835(15) 0.12105(18) 0.58680(17) 0.0688(6) Uani 0.766(5) 1 d . . P A
1
H22A H 0.0087 0.0695 0.5482 0.103 Uiso 0.766(5) 1 calc R U P A 1
H22B H -0.0269 0.1826 0.5543 0.103 Uiso 0.766(5) 1 calc R U P A 1
H22C H -0.0730 0.1005 0.6106 0.103 Uiso 0.766(5) 1 calc R U P A 1
C23A C 0.1163(2) 0.0502(2) 0.7035(3) 0.0484(8) Uani 0.766(5) 1 d . . P A 1
H23A H 0.0480 0.0178 0.7155 0.058 Uiso 0.766(5) 1 calc R U P A 1
H23B H 0.1542 0.0031 0.6713 0.058 Uiso 0.766(5) 1 calc R U P A 1
C24A C 0.19030(12) 0.07658(13) 0.78166(12) 0.0490(4) Uani 0.766(5) 1 d . . P A
1
H24A H 0.2143 0.0165 0.8164 0.059 Uiso 0.766(5) 1 calc R U P A 1
H24B H 0.1503 0.1202 0.8152 0.059 Uiso 0.766(5) 1 calc R U P A 1
O4A O 0.08491(10) 0.13593(12) 0.65362(11) 0.0332(4) Uani 0.766(5) 1 d . . P A 1
C22B C -0.00835(15) 0.12105(18) 0.58680(17) 0.0688(6) Uani 0.234(5) 1 d . . P A
2
H22D H -0.0359 0.0879 0.5312 0.103 Uiso 0.234(5) 1 calc R U P A 2
H22E H -0.0148 0.1927 0.5787 0.103 Uiso 0.234(5) 1 calc R U P A 2
H22F H -0.0538 0.1001 0.6277 0.103 Uiso 0.234(5) 1 calc R U P A 2
C23B C 0.1342(6) 0.0234(6) 0.6823(5) 0.0311(13) Uani 0.234(5) 1 d . . P A 2
H23C H 0.1923 -0.0187 0.6649 0.037 Uiso 0.234(5) 1 calc R U P A 2
H23D H 0.0694 -0.0191 0.6870 0.037 Uiso 0.234(5) 1 calc R U P A 2
C24B C 0.19030(12) 0.07658(13) 0.78166(12) 0.0490(4) Uani 0.234(5) 1 d . . P A
2
H24C H 0.1363 0.1236 0.7986 0.059 Uiso 0.234(5) 1 calc R U P A 2
H24D H 0.2116 0.0259 0.8273 0.059 Uiso 0.234(5) 1 calc R U P A 2
O4B O 0.0970(3) 0.0977(3) 0.6171(3) 0.0265(11) Uani 0.234(5) 1 d . . P A 2
C25 C 0.34326(13) 0.18680(11) 0.83530(7) 0.0377(3) Uani 1 1 d . . . . .
H25A H 0.3669 0.1466 0.8884 0.045 Uiso 1 1 calc R U . . .
H25B H 0.2912 0.2391 0.8466 0.045 Uiso 1 1 calc R U . . .
C26 C 0.44525(12) 0.23219(10) 0.81069(8) 0.0354(3) Uani 1 1 d . . . . .
H26A H 0.4865 0.2744 0.8583 0.042 Uiso 1 1 calc R U . . .
H26B H 0.4973 0.1798 0.7997 0.042 Uiso 1 1 calc R U . . .
C27 C 0.49955(11) 0.33514(10) 0.70656(10) 0.0358(3) Uani 1 1 d . . . . .
H27A H 0.5503 0.2839 0.6931 0.054 Uiso 1 1 calc R U . . .
H27B H 0.5415 0.3779 0.7525 0.054 Uiso 1 1 calc R U . . .
H27C H 0.4702 0.3747 0.6547 0.054 Uiso 1 1 calc R U . . .
O1 O 0.32887(7) 0.10438(5) 0.56078(5) 0.02267(13) Uani 1 1 d . . . . .
O2 O 0.19272(6) 0.26071(5) 0.48321(4) 0.01894(12) Uani 1 1 d . . . . .
O3 O 0.14812(7) 0.37552(6) 0.61219(5) 0.02315(13) Uani 1 1 d . . . . .
O5 O 0.28840(7) 0.12668(6) 0.76562(6) 0.02850(16) Uani 1 1 d . . . . .
O6 O 0.40743(7) 0.28978(6) 0.73476(5) 0.02602(14) Uani 1 1 d . . . . .
Na1 Na 0.24559(3) 0.22275(3) 0.63690(3) 0.01934(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 1.4070(12) . ?
C1 C14 1.4500(11) 3_666 ?
C1 C6 1.4600(11) . ?
C2 C3 1.3932(13) . ?
C3 C4 1.3940(14) . ?
C4 C5 1.3917(13) . ?
C5 C6 1.4091(12) . ?
C6 C7 1.4478(11) . ?
C7 C15 1.4066(11) . ?
C7 C8 1.4377(12) . ?
C8 C9 1.4053(12) . ?
C8 C13 1.4726(12) . ?
C9 C10 1.3897(13) . ?
C10 C11 1.4037(14) . ?
C11 C12 1.3892(13) . ?
C12 C13 1.4069(12) . ?
C13 C14 1.4381(12) . ?
C14 C15 1.4072(11) . ?
C14 C1 1.4500(11) 3_666 ?
C15 C15 1.3882(16) 3_666 ?
C16 O1 1.4266(14) . ?
C17 O1 1.4279(12) . ?
C17 C18 1.5066(14) . ?
C18 O2 1.4318(12) . ?
C19 O2 1.4260(11) . ?
C19 C20 1.4993(14) . ?
C20 O3 1.4181(12) . ?
C21 O3 1.4249(14) . ?
C22A O4A 1.382(2) . ?
C23A C24A 1.406(4) . ?
C23A O4A 1.409(3) . ?
C23A Na1 3.123(3) . ?
C24A O5 1.4376(16) . ?
O4A Na1 2.3366(12) . ?
C22B O4B 1.299(4) . ?
C23B O4B 1.441(7) . ?
C23B C24B 1.729(8) . ?
C24B O5 1.4376(16) . ?
O4B Na1 2.439(4) . ?
C25 O5 1.4145(18) . ?
C25 C26 1.505(2) . ?
C26 O6 1.4225(15) . ?
C27 O6 1.4280(15) . ?
O1 Na1 2.3613(9) . ?
O2 Na1 2.4333(9) . ?
O3 Na1 2.3710(9) . ?
O5 Na1 2.3787(9) . ?
O6 Na1 2.3936(9) . ?

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 C14 122.88(7) . 3_666 ?
C2 C1 C6 117.77(7) . . ?
C14 C1 C6 119.35(7) 3_666 . ?
C3 C2 C1 122.72(8) . . ?
C2 C3 C4 119.48(8) . . ?
C5 C4 C3 119.71(8) . . ?
C4 C5 C6 122.64(8) . . ?
C5 C6 C7 122.70(7) . . ?
C5 C6 C1 117.65(7) . . ?
C7 C6 C1 119.64(7) . . ?
C15 C7 C8 103.79(7) . . ?
C15 C7 C6 118.29(7) . . ?
C8 C7 C6 137.85(7) . . ?
C9 C8 C7 132.95(8) . . ?
C9 C8 C13 118.64(7) . . ?
C7 C8 C13 108.38(7) . . ?
C10 C9 C8 120.61(8) . . ?
C9 C10 C11 120.76(8) . . ?
C12 C11 C10 120.67(8) . . ?
C11 C12 C13 120.57(8) . . ?
C12 C13 C14 132.78(8) . . ?
C12 C13 C8 118.75(8) . . ?
C14 C13 C8 108.46(7) . . ?
C15 C14 C13 103.71(7) . . ?
C15 C14 C1 118.32(7) . 3_666 ?
C13 C14 C1 137.96(7) . 3_666 ?
C15 C15 C7 122.18(9) 3_666 . ?
C15 C15 C14 122.17(9) 3_666 . ?
C7 C15 C14 115.63(7) . . ?
O1 C17 C18 111.50(8) . . ?
O2 C18 C17 106.53(8) . . ?
O2 C19 C20 107.18(8) . . ?
O3 C20 C19 108.91(7) . . ?
C24A C23A O4A 109.0(2) . . ?
C24A C23A Na1 80.67(12) . . ?
C23A C24A O5 110.79(16) . . ?
C22A O4A C23A 112.54(19) . . ?
C22A O4A Na1 123.11(13) . . ?
C23A O4A Na1 110.50(12) . . ?
O4B C23B C24B 111.1(5) . . ?
O5 C24B C23B 102.1(3) . . ?
C22B O4B C23B 124.2(4) . . ?
C22B O4B Na1 121.0(3) . . ?
C23B O4B Na1 106.7(3) . . ?
O5 C25 C26 107.67(10) . . ?
O6 C26 C25 108.27(10) . . ?
C16 O1 C17 113.12(8) . . ?
C16 O1 Na1 113.92(6) . . ?
C17 O1 Na1 110.95(6) . . ?
C19 O2 C18 112.68(7) . . ?
C19 O2 Na1 106.76(5) . . ?
C18 O2 Na1 111.25(5) . . ?
C20 O3 C21 111.76(9) . . ?
C20 O3 Na1 116.72(6) . . ?
C21 O3 Na1 121.54(7) . . ?
C25 O5 C24A 113.43(12) . . ?
C25 O5 C24B 113.43(12) . . ?
C25 O5 Na1 109.33(7) . . ?
C24A O5 Na1 112.16(8) . . ?
C24B O5 Na1 112.16(8) . . ?
C26 O6 C27 111.87(10) . . ?
C26 O6 Na1 113.92(8) . . ?
C27 O6 Na1 122.96(8) . . ?
O4A Na1 O1 100.11(6) . . ?
O4A Na1 O3 93.54(5) . . ?
O1 Na1 O3 139.53(3) . . ?
O4A Na1 O5 69.96(4) . . ?
O1 Na1 O5 91.71(3) . . ?
O3 Na1 O5 128.72(3) . . ?
O4A Na1 O6 134.43(5) . . ?
O1 Na1 O6 102.02(3) . . ?
O3 Na1 O6 94.74(3) . . ?
O5 Na1 O6 70.05(3) . . ?
O4A Na1 O2 100.23(4) . . ?
O1 Na1 O2 71.33(3) . . ?
O3 Na1 O2 68.82(3) . . ?
O5 Na1 O2 159.03(3) . . ?
O6 Na1 O2 124.48(3) . . ?
O1 Na1 O4B 81.28(13) . . ?
O3 Na1 O4B 104.99(10) . . ?
O5 Na1 O4B 75.28(9) . . ?
O6 Na1 O4B 145.23(9) . . ?
O2 Na1 O4B 89.65(10) . . ?
O1 Na1 C23A 88.07(7) . . ?
O3 Na1 C23A 116.16(6) . . ?
O5 Na1 C23A 48.06(7) . . ?
O6 Na1 C23A 117.67(7) . . ?
O2 Na1 C23A 117.09(8) . . ?

_refine_diff_density_max         1.090
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.066


_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_2
_database_code_depnum_ccdc_archive 'CCDC 1560683'
_audit_update_record             
;
2017-07-06 deposited with the CCDC.
2017-09-07 downloaded from the CCDC.
;

_audit_creation_date             2016-04-28
_audit_block_code                DOPT/Na/DME/10011/100K
_chemical_compound_source        dimethoxyethane

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 2.00 0.00 0.0760
-1.00 -2.00 0.00 0.0400
-1.00 0.00 -3.00 0.1200
1.00 0.00 3.00 0.1340
-3.00 3.00 -1.00 0.0320
3.00 -3.00 1.00 0.0410
1.00 3.00 -2.00 0.0810
4.00 3.00 5.00 0.1200
_diffrn_radiation_source         I\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        
'5,6:11,12-di-o-phenylenetetracene di(tris(dimethoxyethane)sodium)'

_chemical_melting_point          ?
_chemical_formula_moiety         '(C30 H16), 2(C12 H30 Na O6)'
_chemical_formula_sum            'C54 H62.50 Na2 O12'
_chemical_formula_weight         949.52

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'
Na Na 0.0362 0.0249 '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_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                   13.369(3)
_cell_length_b                   18.451(4)
_cell_length_c                   23.373(5)
_cell_angle_alpha                67.147(4)
_cell_angle_beta                 89.198(4)
_cell_angle_gamma                88.091(4)
_cell_volume                     5310(2)
_cell_formula_units_Z            4

_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9968
_cell_measurement_theta_min      2.3375
_cell_measurement_theta_max      31.1753

_exptl_crystal_description       prism
_exptl_crystal_colour            dark-red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_F_000             2018
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.441
_exptl_crystal_size_mid          0.166
_exptl_crystal_size_min          0.083
_exptl_absorpt_coefficient_mu    0.097
_shelx_estimated_absorpt_T_min   0.959
_shelx_estimated_absorpt_T_max   0.992

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.71210
_exptl_absorpt_correction_T_max  1.00000
_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                   'Incoatec I\mS microfocus X-ray 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            82300
_diffrn_reflns_av_unetI/netI     0.0813
_diffrn_reflns_av_R_equivalents  0.1154
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.524
_diffrn_reflns_theta_max         23.256
_diffrn_reflns_theta_full        23.256
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             15223
_reflns_number_gt                10180
_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    'SHELXS (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 0.7177 and 1.0000 (SADABS).

INTENSITY STATISTICS FOR DATASET 

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

  Inf - 2.82     497    505     98.4     5.50     13.01   22.84  0.0443  0.0356
 2.82 - 1.88    1158   1160     99.8     5.90      3.62   19.48  0.0584  0.0381
 1.88 - 1.49    1684   1684    100.0     6.05      1.85   14.01  0.0820  0.0495
 1.49 - 1.30    1707   1707    100.0     6.08      1.00    9.59  0.1306  0.0749
 1.30 - 1.19    1559   1559    100.0     5.87      0.83    7.89  0.1639  0.0930
 1.19 - 1.10    1734   1734    100.0     5.51      0.83    7.27  0.1651  0.1007
 1.10 - 1.03    1812   1812    100.0     5.18      0.66    6.06  0.2097  0.1309
 1.03 - 0.98    1661   1661    100.0     4.96      0.41    4.21  0.3046  0.2121
 0.98 - 0.94    1564   1564    100.0     4.74      0.32    3.25  0.3618  0.2881
 0.94 - 0.90    1856   1856    100.0     4.54      0.24    2.38  0.4478  0.4103
 0.90 - 0.87    1652   1652    100.0     4.38      0.15    1.51  0.6068  0.6766
 0.87 - 0.84    1835   1835    100.0     4.18      0.14    1.31  0.6751  0.7744
 0.84 - 0.82    1436   1436    100.0     3.99      0.14    1.13  0.7374  0.8788
 0.82 - 0.80    1555   1555    100.0     3.90      0.13    1.01  0.7877  0.9620
 0.80 - 0.78    1717   1717    100.0     3.70      0.15    0.99  0.8011  0.9328
 0.78 - 0.76    1921   1922     99.9     3.55      0.16    0.89  0.8395  0.9875
 0.76 - 0.74    2075   2083     99.6     3.32      0.19    0.87  0.8677  0.9047
 0.74 - 0.73    1125   1142     98.5     3.10      0.25    0.84  0.8807  0.7755
 0.73 - 0.72    1220   1236     98.7     3.07      0.22    0.74  0.9608  0.8890
 0.72 - 0.70    2535   2597     97.6     2.83      0.26    0.73  0.9522  0.8226
 0.70 - 0.69     670   1098     61.0     1.17      0.24    0.51  1.0306  1.1745
#-------------------------------------------------------------------------------
 0.79 - 0.69   10423  10955     95.1     3.01      0.21    0.80  0.8935  0.8978
  Inf - 0.69   32973  33515     98.4     4.33      0.74    4.35  0.1783  0.1814
#-------------------------------------------------------------------------------

 Several crystals were investigated and the results presented here correspond 
 to the crystal that scattered best. A number of low-angle reflections were 
 shadowed by the beamstop and were removed from the data set before the final 
 refinement cycles. Two of the dimethoxyethane groups of one of the 
 tris(dimethoxyethane)sodium cations are disordered over two positions. One of 
 the tris(dimethoxyethane)sodium cations is rotationally disordered. The C 
 and O atoms of the dimethoxyethane groups were modelled by C and O atoms of 
 various occupancies. Where possible, H atoms in this cation were calculated 
 and allowed to refine using a riding model, otherwise H atoms were calculated 
 and refined using a riding model. Because of the disorder, the crystals 
 diffracted poorer than expected. Sin(theta_max)/wavelength is at 0.5555 Å
 ⁻¹ slightly smaller than the ideal minimum of 0.575 suggested by PLATON.
 The atomic displacement parameters of the disordered atoms were restrained to
 be isotropic with a effective standard deviation of 0.01 in the rotationally 
 disordered (tris(dimethoxyethane)sodium) cation and 0.006 in the two 
 disordered dimethoxyethane groups. The crystal was slightly (non)merohedrally 
 twinned (twin law: [1 0 0 0 -1 0 0 0 -1]; refined batch scale factor: 
 0.05026). The minor component was not observed in the diffraction frames.

 Highest peak    0.75  at  0.7944  0.5792  0.2610  [  1.12 A from NA1 ]
 Deepest hole   -0.38  at  0.1401  0.7770  0.1734  [  0.67 A from O14 ], Twin,Please see _refine_special_details
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1571P)²+4.8063P] 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         15223
_refine_ls_number_parameters     1497
_refine_ls_number_restraints     324
_refine_ls_R_factor_all          0.1401
_refine_ls_R_factor_gt           0.1004
_refine_ls_wR_factor_ref         0.3029
_refine_ls_wR_factor_gt          0.2757
_refine_ls_goodness_of_fit_ref   1.195
_refine_ls_restrained_S_all      1.199
_refine_ls_shift/su_max          0.000
_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 0.6754(4) 0.3287(3) 0.5096(2) 0.0212(12) Uani 1 1 d . . . . .
C2 C 0.5793(4) 0.2955(3) 0.5090(2) 0.0241(12) Uani 1 1 d . . . . .
C3 C 0.5776(4) 0.2197(3) 0.5026(2) 0.0249(13) Uani 1 1 d . . . . .
C4 C 0.6700(4) 0.1781(3) 0.5019(2) 0.0240(12) Uani 1 1 d . . . . .
C5 C 0.7596(4) 0.2149(3) 0.4997(2) 0.0200(12) Uani 1 1 d . . . . .
C6 C 0.7622(4) 0.2886(3) 0.5029(2) 0.0202(12) Uani 1 1 d . . . . .
C7 C 0.8513(4) 0.3201(3) 0.5114(2) 0.0234(12) Uani 1 1 d . . . . .
C8 C 0.8201(4) 0.3879(3) 0.5238(2) 0.0263(13) Uani 1 1 d . . . . .
C9 C 0.8709(4) 0.4441(3) 0.5368(2) 0.0293(13) Uani 1 1 d . . . . .
H9 H 0.9420 0.4420 0.5373 0.035 Uiso 1 1 calc R U . . .
C10 C 0.8207(5) 0.5025(3) 0.5491(2) 0.0367(15) Uani 1 1 d . . . . .
H10 H 0.8575 0.5399 0.5582 0.044 Uiso 1 1 calc R U . . .
C11 C 0.7168(5) 0.5078(3) 0.5483(2) 0.0309(14) Uani 1 1 d . . . . .
H11 H 0.6834 0.5484 0.5572 0.037 Uiso 1 1 calc R U . . .
C12 C 0.6616(5) 0.4549(3) 0.5346(2) 0.0304(14) Uani 1 1 d . . . . .
H12 H 0.5907 0.4600 0.5333 0.036 Uiso 1 1 calc R U . . .
C13 C 0.7099(4) 0.3930(3) 0.5226(2) 0.0223(12) Uani 1 1 d . . . . .
C14 C 0.8444(4) 0.1664(3) 0.5073(2) 0.0245(12) Uani 1 1 d . . . . .
C15 C 0.8075(4) 0.0909(3) 0.5171(2) 0.0235(12) Uani 1 1 d . . . . .
C16 C 0.8524(4) 0.0165(3) 0.5323(2) 0.0284(13) Uani 1 1 d . . . . .
H16 H 0.9232 0.0107 0.5360 0.034 Uiso 1 1 calc R U . . .
C17 C 0.7970(4) -0.0485(3) 0.5420(3) 0.0312(14) Uani 1 1 d . . . . .
H17 H 0.8297 -0.0984 0.5521 0.037 Uiso 1 1 calc R U . . .
C18 C 0.6930(5) -0.0417(4) 0.5371(3) 0.0382(15) Uani 1 1 d . . . . .
H18 H 0.6552 -0.0869 0.5434 0.046 Uiso 1 1 calc R U . . .
C19 C 0.6457(4) 0.0296(3) 0.5234(3) 0.0314(14) Uani 1 1 d . . . . .
H19 H 0.5747 0.0330 0.5210 0.038 Uiso 1 1 calc R U . . .
C20 C 0.6984(4) 0.0980(3) 0.5126(2) 0.0242(12) Uani 1 1 d . . . . .
C21 C 0.4881(4) 0.3298(4) 0.5154(2) 0.0300(13) Uani 1 1 d . . . . .
H21 H 0.4883 0.3782 0.5209 0.036 Uiso 1 1 calc R U . . .
C22 C 0.3980(4) 0.2977(4) 0.5140(3) 0.0351(15) Uani 1 1 d . . . . .
H22 H 0.3375 0.3223 0.5200 0.042 Uiso 1 1 calc R U . . .
C23 C 0.3960(4) 0.2287(4) 0.5038(3) 0.0385(16) Uani 1 1 d . . . . .
H23 H 0.3337 0.2076 0.5001 0.046 Uiso 1 1 calc R U . . .
C24 C 0.4839(4) 0.1908(4) 0.4989(3) 0.0305(13) Uani 1 1 d . . . . .
H24 H 0.4807 0.1429 0.4927 0.037 Uiso 1 1 calc R U . . .
C25 C 0.9432(4) 0.2754(3) 0.5157(2) 0.0275(13) Uani 1 1 d . . . . .
C26 C 0.9397(4) 0.1969(3) 0.5136(2) 0.0269(13) Uani 1 1 d . . . . .
C27 C 1.0294(4) 0.1538(4) 0.5210(3) 0.0355(15) Uani 1 1 d . . . . .
H27 H 1.0283 0.1034 0.5189 0.043 Uiso 1 1 calc R U . . .
C28 C 1.1185(4) 0.1803(4) 0.5312(3) 0.0420(16) Uani 1 1 d . . . . .
H28 H 1.1776 0.1483 0.5367 0.050 Uiso 1 1 calc R U . . .
C29 C 1.1230(5) 0.2533(4) 0.5336(3) 0.0466(18) Uani 1 1 d . . . . .
H29 H 1.1850 0.2717 0.5413 0.056 Uiso 1 1 calc R U . . .
C30 C 1.0362(4) 0.3005(4) 0.5247(3) 0.0343(15) Uani 1 1 d . . . . .
H30 H 1.0409 0.3517 0.5248 0.041 Uiso 1 1 calc R U . . .
C31 C 0.7415(4) 0.2885(3) -0.0087(2) 0.0183(11) Uani 1 1 d . . . . .
C32 C 0.7422(4) 0.2107(3) -0.0040(2) 0.0193(12) Uani 1 1 d . . . . .
C33 C 0.8293(4) 0.1660(3) 0.0031(2) 0.0188(11) Uani 1 1 d . . . . .
C34 C 0.9235(4) 0.2023(3) -0.0001(2) 0.0223(12) Uani 1 1 d . . . . .
C35 C 0.9232(4) 0.2850(3) -0.0081(2) 0.0219(12) Uani 1 1 d . . . . .
C36 C 0.8301(4) 0.3256(3) -0.0080(2) 0.0211(12) Uani 1 1 d . . . . .
C37 C 0.7986(4) 0.3949(3) 0.0028(2) 0.0199(12) Uani 1 1 d . . . . .
C38 C 0.8509(4) 0.4536(3) 0.0124(2) 0.0251(12) Uani 1 1 d . . . . .
H38 H 0.9216 0.4550 0.0074 0.030 Uiso 1 1 calc R U . . .
C39 C 0.8021(4) 0.5091(3) 0.0288(2) 0.0289(13) Uani 1 1 d . . . . .
H39 H 0.8390 0.5484 0.0353 0.035 Uiso 1 1 calc R U . . .
C40 C 0.6988(4) 0.5083(3) 0.0360(2) 0.0258(13) Uani 1 1 d . . . . .
H40 H 0.6656 0.5464 0.0481 0.031 Uiso 1 1 calc R U . . .
C41 C 0.6439(4) 0.4523(3) 0.0256(2) 0.0240(12) Uani 1 1 d . . . . .
H41 H 0.5732 0.4532 0.0304 0.029 Uiso 1 1 calc R U . . .
C42 C 0.6891(4) 0.3952(3) 0.0086(2) 0.0184(11) Uani 1 1 d . . . . .
C43 C 0.6549(4) 0.3277(3) -0.0001(2) 0.0200(12) Uani 1 1 d . . . . .
C44 C 0.6536(4) 0.1689(3) 0.0064(2) 0.0197(12) Uani 1 1 d . . . . .
C45 C 0.6880(4) 0.0894(3) 0.0207(2) 0.0209(12) Uani 1 1 d . . . . .
C46 C 0.6388(4) 0.0178(3) 0.0389(2) 0.0282(13) Uani 1 1 d . . . . .
H46 H 0.5678 0.0179 0.0401 0.034 Uiso 1 1 calc R U . . .
C47 C 0.6922(4) -0.0526(3) 0.0549(2) 0.0284(13) Uani 1 1 d . . . . .
H47 H 0.6574 -0.1004 0.0673 0.034 Uiso 1 1 calc R U . . .
C48 C 0.7958(4) -0.0544(3) 0.0532(2) 0.0276(13) Uani 1 1 d . . . . .
H48 H 0.8312 -0.1035 0.0643 0.033 Uiso 1 1 calc R U . . .
C49 C 0.8481(4) 0.0137(3) 0.0355(2) 0.0242(12) Uani 1 1 d . . . . .
H49 H 0.9191 0.0115 0.0343 0.029 Uiso 1 1 calc R U . . .
C50 C 0.7966(4) 0.0869(3) 0.0191(2) 0.0198(12) Uani 1 1 d . . . . .
C51 C 0.5608(4) 0.2886(3) 0.0075(2) 0.0203(12) Uani 1 1 d . . . . .
C52 C 0.4708(4) 0.3229(3) 0.0156(2) 0.0280(13) Uani 1 1 d . . . . .
H52 H 0.4709 0.3752 0.0139 0.034 Uiso 1 1 calc R U . . .
C53 C 0.3812(4) 0.2850(3) 0.0259(2) 0.0284(13) Uani 1 1 d . . . . .
H53 H 0.3213 0.3101 0.0321 0.034 Uiso 1 1 calc R U . . .
C54 C 0.3808(4) 0.2097(4) 0.0269(3) 0.0344(15) Uani 1 1 d . . . . .
H54 H 0.3197 0.1827 0.0337 0.041 Uiso 1 1 calc R U . . .
C55 C 0.4683(4) 0.1732(3) 0.0183(2) 0.0247(13) Uani 1 1 d . . . . .
H55 H 0.4653 0.1218 0.0182 0.030 Uiso 1 1 calc R U . . .
C56 C 0.5612(4) 0.2087(3) 0.0097(2) 0.0209(12) Uani 1 1 d . . . . .
C57 C 1.0159(4) 0.3201(3) -0.0143(2) 0.0275(13) Uani 1 1 d . . . . .
H57 H 1.0172 0.3744 -0.0215 0.033 Uiso 1 1 calc R U . . .
C58 C 1.1057(4) 0.2792(3) -0.0105(3) 0.0280(13) Uani 1 1 d . . . . .
H58 H 1.1673 0.3053 -0.0153 0.034 Uiso 1 1 calc R U . . .
C59 C 1.1053(4) 0.1993(3) 0.0005(2) 0.0280(13) Uani 1 1 d . . . . .
H59 H 1.1666 0.1700 0.0050 0.034 Uiso 1 1 calc R U . . .
C60 C 1.0166(4) 0.1637(3) 0.0049(2) 0.0264(13) Uani 1 1 d . . . . .
H60 H 1.0179 0.1094 0.0116 0.032 Uiso 1 1 calc R U . . .
C65 C 0.8022(7) 0.3192(5) 0.7760(4) 0.067(2) Uani 1 1 d . . . . .
H65A H 0.7653 0.3612 0.7847 0.080 Uiso 1 1 calc R U . . .
H65B H 0.8604 0.3428 0.7494 0.080 Uiso 1 1 calc R U . . .
C66 C 0.8381(6) 0.2557(4) 0.8362(3) 0.0529(19) Uani 1 1 d . . . . .
H66A H 0.8818 0.2778 0.8588 0.064 Uiso 1 1 calc R U . . .
H66B H 0.7806 0.2311 0.8632 0.064 Uiso 1 1 calc R U . . .
C67 C 0.7081(7) 0.3420(5) 0.6867(3) 0.077(3) Uani 1 1 d . . . . .
H67A H 0.6719 0.3861 0.6920 0.116 Uiso 1 1 calc R U . . .
H67B H 0.6639 0.3169 0.6673 0.116 Uiso 1 1 calc R U . . .
H67C H 0.7668 0.3616 0.6602 0.116 Uiso 1 1 calc R U . . .
C68 C 0.9401(5) 0.1406(4) 0.8708(3) 0.0512(18) Uani 1 1 d . . . . .
H68A H 0.9893 0.1647 0.8881 0.077 Uiso 1 1 calc R U . . .
H68B H 0.9742 0.1019 0.8574 0.077 Uiso 1 1 calc R U . . .
H68C H 0.8901 0.1143 0.9025 0.077 Uiso 1 1 calc R U . . .
C72 C 0.9739(8) 0.1833(8) 0.6879(5) 0.106(4) Uani 1 1 d . . . . .
H72A H 1.0211 0.1645 0.6639 0.160 Uiso 1 1 calc R U . . .
H72B H 1.0079 0.1848 0.7243 0.160 Uiso 1 1 calc R U . . .
H72C H 0.9488 0.2363 0.6619 0.160 Uiso 1 1 calc R U . . .
C73 C 0.3057(6) 0.6068(5) 0.7128(3) 0.060(2) Uani 1 1 d . . . . .
H73A H 0.3635 0.6101 0.7376 0.073 Uiso 1 1 calc R U . . .
H73B H 0.2648 0.6561 0.7013 0.073 Uiso 1 1 calc R U . . .
C74 C 0.3419(6) 0.5962(4) 0.6550(3) 0.0520(19) Uani 1 1 d . . . . .
H74A H 0.2841 0.5942 0.6297 0.062 Uiso 1 1 calc R U . . .
H74B H 0.3833 0.6409 0.6297 0.062 Uiso 1 1 calc R U . . .
C75 C 0.2174(7) 0.5433(5) 0.8055(3) 0.072(2) Uani 1 1 d . . . . .
H75A H 0.2767 0.5437 0.8295 0.108 Uiso 1 1 calc R U . . .
H75B H 0.1788 0.4966 0.8286 0.108 Uiso 1 1 calc R U . . .
H75C H 0.1759 0.5907 0.7984 0.108 Uiso 1 1 calc R U . . .
C76 C 0.4452(5) 0.5128(4) 0.6235(3) 0.0508(18) Uani 1 1 d . . . . .
H76A H 0.3941 0.5143 0.5934 0.076 Uiso 1 1 calc R U . . .
H76B H 0.4804 0.4614 0.6387 0.076 Uiso 1 1 calc R U . . .
H76C H 0.4931 0.5542 0.6036 0.076 Uiso 1 1 calc R U . . .
C77 C 0.1701(8) 0.4115(7) 0.6215(3) 0.095(4) Uani 1 1 d . . . . .
H77A H 0.2069 0.4490 0.5859 0.114 Uiso 1 1 calc R U . . .
H77B H 0.1063 0.4007 0.6058 0.114 Uiso 1 1 calc R U . . .
C78 C 0.2298(8) 0.3377(7) 0.6490(5) 0.089(3) Uani 1 1 d . . . . .
H78A H 0.1888 0.2970 0.6798 0.107 Uiso 1 1 calc R U . . .
H78B H 0.2498 0.3188 0.6161 0.107 Uiso 1 1 calc R U . . .
C79 C 0.0810(7) 0.5111(6) 0.6451(4) 0.081(3) Uani 1 1 d . . . . .
H79A H 0.1033 0.5495 0.6050 0.122 Uiso 1 1 calc R U . . .
H79B H 0.0777 0.5357 0.6755 0.122 Uiso 1 1 calc R U . . .
H79C H 0.0146 0.4931 0.6405 0.122 Uiso 1 1 calc R U . . .
C80 C 0.3809(9) 0.2854(7) 0.6922(5) 0.106(4) Uani 1 1 d . . . . .
H80A H 0.3483 0.2363 0.7173 0.159 Uiso 1 1 calc R U . . .
H80B H 0.4353 0.2944 0.7161 0.159 Uiso 1 1 calc R U . . .
H80C H 0.4081 0.2816 0.6543 0.159 Uiso 1 1 calc R U . . .
C81 C 0.3680(5) 0.3284(4) 0.8689(3) 0.0478(18) Uani 1 1 d . . . . .
H81A H 0.3440 0.3674 0.8858 0.057 Uiso 1 1 calc R U . . .
H81B H 0.4168 0.2918 0.8985 0.057 Uiso 1 1 calc R U . . .
C82 C 0.2821(5) 0.2838(4) 0.8606(3) 0.0481(18) Uani 1 1 d . . . . .
H82A H 0.3060 0.2456 0.8429 0.058 Uiso 1 1 calc R U . . .
H82B H 0.2505 0.2544 0.9013 0.058 Uiso 1 1 calc R U . . .
C83 C 0.4968(6) 0.4119(6) 0.8156(4) 0.080(3) Uani 1 1 d . . . . .
H83A H 0.4738 0.4483 0.8347 0.120 Uiso 1 1 calc R U . . .
H83B H 0.5239 0.4419 0.7742 0.120 Uiso 1 1 calc R U . . .
H83C H 0.5491 0.3761 0.8414 0.120 Uiso 1 1 calc R U . . .
C84 C 0.1202(6) 0.3032(6) 0.8188(3) 0.072(3) Uani 1 1 d . . . . .
H84A H 0.1318 0.2598 0.8049 0.107 Uiso 1 1 calc R U . . .
H84B H 0.0742 0.3426 0.7900 0.107 Uiso 1 1 calc R U . . .
H84C H 0.0909 0.2829 0.8605 0.107 Uiso 1 1 calc R U . . .
C85 C 0.8812(6) 0.6961(5) 0.6273(3) 0.061(2) Uani 1 1 d . . . . .
H85A H 0.9313 0.6883 0.5985 0.073 Uiso 1 1 calc R U . . .
H85B H 0.8620 0.7528 0.6115 0.073 Uiso 1 1 calc R U . . .
C86 C 0.7916(5) 0.6499(4) 0.6292(3) 0.0485(18) Uani 1 1 d . . . . .
H86A H 0.7611 0.6684 0.5874 0.058 Uiso 1 1 calc R U . . .
H86B H 0.8112 0.5936 0.6420 0.058 Uiso 1 1 calc R U . . .
C87 C 1.0097(7) 0.7147(6) 0.6854(4) 0.089(3) Uani 1 1 d . . . . .
H87A H 1.0632 0.6984 0.6634 0.133 Uiso 1 1 calc R U . . .
H87B H 1.0314 0.7040 0.7279 0.133 Uiso 1 1 calc R U . . .
H87C H 0.9949 0.7712 0.6637 0.133 Uiso 1 1 calc R U . . .
C88 C 0.6292(6) 0.6277(6) 0.6681(4) 0.073(3) Uani 1 1 d . . . . .
H88A H 0.6011 0.6548 0.6264 0.109 Uiso 1 1 calc R U . . .
H88B H 0.5836 0.6352 0.6987 0.109 Uiso 1 1 calc R U . . .
H88C H 0.6379 0.5714 0.6771 0.109 Uiso 1 1 calc R U . . .
C89 C 0.6728(5) 0.5324(4) 0.8676(3) 0.0458(17) Uani 1 1 d . . . . .
H89A H 0.6116 0.5029 0.8849 0.055 Uiso 1 1 calc R U . . .
H89B H 0.7043 0.5451 0.9006 0.055 Uiso 1 1 calc R U . . .
C90 C 0.7432(5) 0.4837(4) 0.8470(3) 0.0470(18) Uani 1 1 d . . . . .
H90A H 0.7591 0.4334 0.8821 0.056 Uiso 1 1 calc R U . . .
H90B H 0.7123 0.4717 0.8136 0.056 Uiso 1 1 calc R U . . .
C91 C 0.5717(6) 0.6493(5) 0.8304(3) 0.064(2) Uani 1 1 d . . . . .
H91A H 0.5098 0.6200 0.8413 0.096 Uiso 1 1 calc R U . . .
H91B H 0.5599 0.6984 0.7941 0.096 Uiso 1 1 calc R U . . .
H91C H 0.5932 0.6615 0.8655 0.096 Uiso 1 1 calc R U . . .
C92 C 0.9116(6) 0.4786(5) 0.8170(4) 0.069(2) Uani 1 1 d . . . . .
H92A H 0.9264 0.4352 0.8567 0.103 Uiso 1 1 calc R U . . .
H92B H 0.9711 0.5105 0.8025 0.103 Uiso 1 1 calc R U . . .
H92C H 0.8929 0.4574 0.7863 0.103 Uiso 1 1 calc R U . . .
C93 C 0.7953(8) 0.8158(5) 0.7879(4) 0.076(3) Uani 1 1 d . . . . .
H93A H 0.7504 0.8506 0.8007 0.091 Uiso 1 1 calc R U . . .
H93B H 0.8503 0.8477 0.7627 0.091 Uiso 1 1 calc R U . . .
C94 C 0.8367(7) 0.7514(5) 0.8433(3) 0.065(2) Uani 1 1 d . . . . .
H94A H 0.8754 0.7735 0.8682 0.078 Uiso 1 1 calc R U . . .
H94B H 0.7815 0.7211 0.8694 0.078 Uiso 1 1 calc R U . . .
C95 C 0.6971(7) 0.8423(5) 0.6991(4) 0.075(2) Uani 1 1 d . . . . .
H95A H 0.6507 0.8754 0.7119 0.113 Uiso 1 1 calc R U . . .
H95B H 0.6605 0.8172 0.6760 0.113 Uiso 1 1 calc R U . . .
H95C H 0.7494 0.8748 0.6725 0.113 Uiso 1 1 calc R U . . .
C96 C 0.9517(7) 0.6429(5) 0.8746(3) 0.070(2) Uani 1 1 d . . . . .
H96A H 0.9922 0.6680 0.8960 0.106 Uiso 1 1 calc R U . . .
H96B H 0.9955 0.6116 0.8584 0.106 Uiso 1 1 calc R U . . .
H96C H 0.9037 0.6085 0.9039 0.106 Uiso 1 1 calc R U . . .
C97 C 0.7703(8) 0.1649(6) 0.3593(5) 0.084(3) Uani 0.9 1 d . U P . .
H97A H 0.7560 0.1812 0.3944 0.101 Uiso 0.9 1 calc R U P . .
H97B H 0.7937 0.2114 0.3238 0.101 Uiso 0.9 1 calc R U P . .
C98 C 0.8538(6) 0.0993(5) 0.3784(3) 0.057(2) Uani 1 1 d . U . . .
C99 C 0.5963(6) 0.1884(5) 0.3434(3) 0.060(2) Uani 1 1 d . U . . .
C100 C 0.9508(7) 0.0335(6) 0.3265(4) 0.074(2) Uani 1 1 d . U . . .
C101 C 0.9583(17) 0.0542(15) 0.2503(10) 0.078(6) Uani 0.4 1 d . U P . .
C102 C 0.6856(9) -0.0919(7) 0.3324(6) 0.064(3) Uani 0.7 1 d . U P . .
C103 C 0.5718(12) -0.0148(9) 0.3665(7) 0.075(4) Uani 0.6 1 d . U P . .
C104 C 0.8042(13) -0.0224(10) 0.1903(8) 0.101(5) Uani 0.7 1 d . U P . .
C105 C 0.6346(10) 0.2245(9) 0.1514(6) 0.079(4) Uani 0.7 1 d . U P . .
C107 C 0.768(2) 0.2775(15) 0.1768(12) 0.101(7) Uani 0.5 1 d . U P . .
C106 C 0.8316(19) 0.1021(16) 0.1447(11) 0.052(6) Uani 0.3 1 d . U P . .
C108 C 0.5294(17) 0.1191(16) 0.1745(10) 0.086(6) Uani 0.5 1 d . U P . .
C109 C 0.688(5) -0.078(4) 0.371(3) 0.105(19) Uani 0.2 1 d . U P . .
C110 C 0.5715(17) 0.0547(13) 0.3773(9) 0.042(5) Uani 0.3 1 d . U P . .
H11A H 0.5025 0.0650 0.3888 0.051 Uiso 0.3 1 calc R U P . .
H11B H 0.6144 0.0452 0.4139 0.051 Uiso 0.3 1 calc R U P . .
C111 C 0.726(2) -0.0868(17) 0.2737(13) 0.067(7) Uani 0.3 1 d . U P . .
H11C H 0.7693 -0.1340 0.2803 0.081 Uiso 0.3 1 calc R U P . .
H11D H 0.6704 -0.0867 0.2461 0.081 Uiso 0.3 1 calc R U P . .
C112 C 0.8694(17) 0.0385(15) 0.1684(10) 0.070(6) Uani 0.4 1 d . U P . .
C113 C 0.820(2) 0.2531(19) 0.1607(12) 0.082(7) Uani 0.4 1 d . U P . .
C114 C 0.573(2) 0.0559(17) 0.1697(12) 0.093(7) Uani 0.4 1 d . U P . .
C115 C 0.727(3) 0.222(2) 0.1382(16) 0.081(9) Uani 0.3 1 d . U P . .
C116 C 0.505(3) 0.026(3) 0.251(2) 0.069(11) Uani 0.2 1 d . U P . .
C117 C 0.527(3) -0.009(3) 0.315(2) 0.067(11) Uani 0.2 1 d . U P . .
C118 C 0.870(2) 0.1879(17) 0.1600(13) 0.070(7) Uani 0.3 1 d . U P . .
C119 C 0.665(3) 0.263(2) 0.1710(19) 0.092(10) Uani 0.3 1 d . U P . .
C120 C 0.546(2) 0.1784(16) 0.1700(12) 0.073(6) Uani 0.4 1 d . U P . .
Na1 Na 0.28814(19) 0.42756(14) 0.73274(10) 0.0426(6) Uani 1 1 d . . . . .
Na2 Na 0.79644(19) 0.65791(14) 0.76153(10) 0.0437(6) Uani 1 1 d . . . . .
Na3 Na 0.76732(17) 0.15307(13) 0.77234(9) 0.0349(6) Uani 1 1 d . . . . .
Na4 Na 0.7261(2) 0.09143(15) 0.26756(10) 0.0465(7) Uani 1 1 d . . . . .
O1 O 0.2474(4) 0.5415(3) 0.74796(19) 0.0525(12) Uani 1 1 d . . . . .
O2 O 0.3994(3) 0.5248(3) 0.67360(19) 0.0459(12) Uani 1 1 d . . . . .
O3 O 0.1493(4) 0.4463(4) 0.6658(2) 0.0674(15) Uani 1 1 d . . . . .
O4 O 0.3107(5) 0.3483(3) 0.6764(2) 0.0726(17) Uani 1 1 d . . . . .
O5 O 0.4143(3) 0.3672(3) 0.81028(19) 0.0537(13) Uani 1 1 d . . . . .
O6 O 0.2112(3) 0.3379(3) 0.82003(19) 0.0521(13) Uani 1 1 d . . . . .
O7 O 0.7413(4) 0.7837(3) 0.7521(2) 0.0583(13) Uani 1 1 d . . . . .
O8 O 0.8993(4) 0.7014(3) 0.82494(19) 0.0549(13) Uani 1 1 d . . . . .
O9 O 0.9241(3) 0.6729(3) 0.68710(19) 0.0542(13) Uani 1 1 d . . . . .
O10 O 0.7228(3) 0.6590(3) 0.67123(18) 0.0457(11) Uani 1 1 d . . . . .
O11 O 0.6478(4) 0.6028(3) 0.81617(18) 0.0496(12) Uani 1 1 d . . . . .
O12 O 0.8319(3) 0.5258(3) 0.8249(2) 0.0481(12) Uani 1 1 d . . . . .
O13 O 0.7392(4) 0.2868(3) 0.7451(2) 0.0578(13) Uani 1 1 d . . . . .
O14 O 0.8924(4) 0.1994(3) 0.81934(19) 0.0492(12) Uani 1 1 d . . . . .
O15 O 0.6826(4) 0.1282(4) 0.6979(2) 0.0818(19) Uani 1 1 d . . . . .
O16 O 0.8905(4) 0.1304(4) 0.7081(2) 0.0712(16) Uani 1 1 d . . . . .
O19A O 0.8700(18) 0.0838(9) 0.3208(10) 0.049(5) Uani 0.6 1 d . U P . .
O19B O 0.879(2) 0.1068(14) 0.3191(13) 0.036(5) Uani 0.4 1 d . U P . .
O20A O 0.6806(6) 0.1379(4) 0.3423(3) 0.0575(18) Uani 0.7 1 d . U P . .
O20B O 0.6030(11) 0.1226(9) 0.3298(6) 0.042(4) Uani 0.3 1 d . U P . .
O21A O 0.6741(11) -0.0263(10) 0.3395(9) 0.062(4) Uani 0.4 1 d . U P . .
O21B O 0.6259(11) -0.0245(6) 0.3177(5) 0.076(3) Uani 0.6 1 d . U P . .
O22 O 0.8223(17) 0.0393(12) 0.2116(10) 0.094(6) Uani 0.4 1 d . U P . .
O22B O 0.7798(11) -0.0219(9) 0.2454(6) 0.044(4) Uani 0.3 1 d . U P . .
O22C O 0.8705(12) 0.0426(10) 0.2310(7) 0.043(4) Uani 0.3 1 d . U P . .
O23A O 0.7872(13) 0.1948(9) 0.1864(6) 0.075(4) Uani 0.5 1 d . U P . .
O23B O 0.7244(12) 0.2155(9) 0.1899(6) 0.073(4) Uani 0.5 1 d . U P . .
O24A O 0.5884(14) 0.0934(11) 0.2082(8) 0.044(4) Uani 0.3 1 d . U P . .
O24B O 0.5912(11) 0.1543(11) 0.2031(7) 0.086(4) Uani 0.5 1 d . U P . .
O24C O 0.538(2) 0.1025(16) 0.2303(12) 0.051(7) Uani 0.2 1 d . U P . .
C61A C 0.6005(15) 0.0708(13) 0.8771(9) 0.067(5) Uani 0.5 1 d . U P A 1
H61A H 0.5616 0.0672 0.9145 0.080 Uiso 0.5 1 calc R U P A 1
H61B H 0.5572 0.0551 0.8502 0.080 Uiso 0.5 1 calc R U P A 1
C62A C 0.6907(17) 0.0179(11) 0.8955(8) 0.049(4) Uani 0.5 1 d . U P A 1
H62A H 0.7355 0.0347 0.9212 0.059 Uiso 0.5 1 calc R U P A 1
H62B H 0.6713 -0.0369 0.9200 0.059 Uiso 0.5 1 calc R U P A 1
C63A C 0.5633(14) 0.1984(13) 0.8461(8) 0.062(5) Uani 0.5 1 d . U P A 1
H63A H 0.5807 0.2536 0.8244 0.093 Uiso 0.5 1 calc R U P A 1
H63B H 0.5035 0.1878 0.8271 0.093 Uiso 0.5 1 calc R U P A 1
H63C H 0.5498 0.1878 0.8899 0.093 Uiso 0.5 1 calc R U P A 1
C64A C 0.8180(19) -0.0340(14) 0.8598(11) 0.087(6) Uani 0.5 1 d . U P A 1
H64A H 0.8564 -0.0346 0.8239 0.130 Uiso 0.5 1 calc R U P A 1
H64B H 0.8623 -0.0215 0.8875 0.130 Uiso 0.5 1 calc R U P A 1
H64C H 0.7898 -0.0859 0.8822 0.130 Uiso 0.5 1 calc R U P A 1
O17B O 0.6341(17) 0.1551(12) 0.8422(9) 0.071(6) Uani 0.4 1 d . U P A 1
O18A O 0.7403(9) 0.0230(7) 0.8394(5) 0.053(3) Uani 0.5 1 d . U P A 1
C69A C 0.7523(12) 0.0843(11) 0.6725(7) 0.053(4) Uani 0.6 1 d . U P A 1
H69A H 0.7220 0.0787 0.6360 0.063 Uiso 0.6 1 calc R U P A 1
H69B H 0.7673 0.0311 0.7042 0.063 Uiso 0.6 1 calc R U P A 1
C70A C 0.8490(9) 0.1311(8) 0.6532(5) 0.034(3) Uiso 0.6 1 d . . P A 1
H70A H 0.8960 0.1061 0.6328 0.040 Uiso 0.6 1 calc R U P A 1
H70B H 0.8337 0.1858 0.6240 0.040 Uiso 0.6 1 calc R U P A 1
C71A C 0.6106(17) 0.1738(14) 0.6622(10) 0.125(7) Uani 0.6 1 d . U P A 1
H71A H 0.5712 0.1985 0.6858 0.187 Uiso 0.6 1 calc R U P A 1
H71B H 0.6404 0.2146 0.6259 0.187 Uiso 0.6 1 calc R U P A 1
H71C H 0.5671 0.1419 0.6485 0.187 Uiso 0.6 1 calc R U P A 1
C61B C 0.6412(17) 0.0342(12) 0.8779(9) 0.055(5) Uani 0.5 1 d . U P A 2
H61C H 0.6021 0.0146 0.8515 0.067 Uiso 0.5 1 calc R U P A 2
H61D H 0.6045 0.0219 0.9175 0.067 Uiso 0.5 1 calc R U P A 2
C62B C 0.7418(16) -0.0078(12) 0.8910(9) 0.071(5) Uani 0.5 1 d . U P A 2
H62C H 0.7777 0.0052 0.9224 0.085 Uiso 0.5 1 calc R U P A 2
H62D H 0.7333 -0.0654 0.9075 0.085 Uiso 0.5 1 calc R U P A 2
C63B C 0.5685(18) 0.1504(15) 0.8595(11) 0.080(7) Uani 0.5 1 d . U P A 2
H63D H 0.5706 0.2079 0.8394 0.121 Uiso 0.5 1 calc R U P A 2
H63E H 0.5105 0.1321 0.8442 0.121 Uiso 0.5 1 calc R U P A 2
H63F H 0.5631 0.1346 0.9045 0.121 Uiso 0.5 1 calc R U P A 2
O17A O 0.6491(10) 0.1197(9) 0.8466(6) 0.076(4) Uani 0.6 1 d . U P A 2
C64B C 0.8839(16) -0.0247(12) 0.8425(10) 0.083(6) Uani 0.5 1 d . U P A 2
H64D H 0.9211 -0.0071 0.8033 0.125 Uiso 0.5 1 calc R U P A 2
H64E H 0.9237 -0.0166 0.8743 0.125 Uiso 0.5 1 calc R U P A 2
H64F H 0.8700 -0.0807 0.8558 0.125 Uiso 0.5 1 calc R U P A 2
O18B O 0.7975(11) 0.0167(8) 0.8345(6) 0.060(3) Uani 0.5 1 d . U P A 2
C69B C 0.741(2) 0.136(2) 0.6478(15) 0.108(10) Uani 0.4 1 d . U P A 2
H69C H 0.7066 0.1165 0.6194 0.130 Uiso 0.4 1 calc R U P A 2
H69D H 0.7583 0.1914 0.6246 0.130 Uiso 0.4 1 calc R U P A 2
C70B C 0.823(3) 0.0916(16) 0.6719(13) 0.089(9) Uani 0.4 1 d . . P A 2
H70C H 0.8626 0.0849 0.6382 0.107 Uiso 0.4 1 calc R U P A 2
H70D H 0.8026 0.0389 0.7010 0.107 Uiso 0.4 1 calc R U P A 2
C71B C 0.584(2) 0.124(2) 0.6922(15) 0.107(9) Uani 0.4 1 d . U P A 2
H71D H 0.5507 0.1191 0.7313 0.161 Uiso 0.4 1 calc R U P A 2
H71E H 0.5587 0.1727 0.6588 0.161 Uiso 0.4 1 calc R U P A 2
H71F H 0.5692 0.0789 0.6823 0.161 Uiso 0.4 1 calc R U P A 2


_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 C6 1.395(7) . ?
C1 C13 1.427(7) . ?
C1 C2 1.444(7) . ?
C2 C21 1.389(8) . ?
C2 C3 1.464(8) . ?
C3 C24 1.395(7) . ?
C3 C4 1.436(8) . ?
C4 C5 1.387(7) . ?
C4 C20 1.438(8) . ?
C5 C14 1.389(7) . ?
C5 C6 1.391(7) . ?
C6 C7 1.392(7) . ?
C7 C8 1.439(8) . ?
C7 C25 1.440(8) . ?
C8 C9 1.387(8) . ?
C8 C13 1.473(8) . ?
C9 C10 1.372(8) . ?
C10 C11 1.390(9) . ?
C11 C12 1.376(8) . ?
C12 C13 1.412(8) . ?
C14 C15 1.426(8) . ?
C14 C26 1.442(7) . ?
C15 C16 1.393(8) . ?
C15 C20 1.462(7) . ?
C16 C17 1.372(8) . ?
C17 C18 1.394(9) . ?
C18 C19 1.363(9) . ?
C19 C20 1.401(8) . ?
C21 C22 1.366(8) . ?
C22 C23 1.384(9) . ?
C23 C24 1.374(8) . ?
C25 C30 1.388(8) . ?
C25 C26 1.470(8) . ?
C26 C27 1.391(8) . ?
C27 C28 1.362(8) . ?
C28 C29 1.373(9) . ?
C29 C30 1.395(9) . ?
C31 C36 1.391(7) . ?
C31 C32 1.396(7) . ?
C31 C43 1.399(7) . ?
C32 C33 1.379(7) . ?
C32 C44 1.402(7) . ?
C33 C34 1.434(7) . ?
C33 C50 1.441(7) . ?
C34 C60 1.396(8) . ?
C34 C35 1.464(8) . ?
C35 C57 1.396(7) . ?
C35 C36 1.432(7) . ?
C36 C37 1.444(7) . ?
C37 C38 1.398(7) . ?
C37 C42 1.468(7) . ?
C38 C39 1.370(8) . ?
C39 C40 1.388(8) . ?
C40 C41 1.383(8) . ?
C41 C42 1.383(7) . ?
C42 C43 1.427(7) . ?
C43 C51 1.445(7) . ?
C44 C45 1.432(8) . ?
C44 C56 1.433(7) . ?
C45 C46 1.404(7) . ?
C45 C50 1.451(7) . ?
C46 C47 1.380(8) . ?
C47 C48 1.384(8) . ?
C48 C49 1.374(7) . ?
C49 C50 1.409(8) . ?
C51 C52 1.386(7) . ?
C51 C56 1.455(8) . ?
C52 C53 1.378(7) . ?
C53 C54 1.380(9) . ?
C54 C55 1.383(8) . ?
C55 C56 1.398(7) . ?
C57 C58 1.382(8) . ?
C58 C59 1.395(8) . ?
C59 C60 1.359(7) . ?
C65 O13 1.407(9) . ?
C65 C66 1.511(10) . ?
C66 O14 1.421(8) . ?
C66 Na3 3.011(7) . ?
C67 O13 1.407(8) . ?
C68 O14 1.412(8) . ?
C72 O16 1.456(11) . ?
C73 O1 1.418(8) . ?
C73 C74 1.508(10) . ?
C74 O2 1.419(9) . ?
C74 Na1 3.036(7) . ?
C75 O1 1.411(8) . ?
C76 O2 1.402(8) . ?
C77 O3 1.434(11) . ?
C77 C78 1.471(14) . ?
C78 O4 1.321(10) . ?
C79 O3 1.410(11) . ?
C80 O4 1.403(12) . ?
C81 O5 1.421(7) . ?
C81 C82 1.492(9) . ?
C82 O6 1.421(8) . ?
C83 O5 1.434(8) . ?
C84 O6 1.400(8) . ?
C85 O9 1.416(8) . ?
C85 C86 1.484(10) . ?
C86 O10 1.390(7) . ?
C87 O9 1.394(8) . ?
C88 O10 1.410(8) . ?
C89 O11 1.420(8) . ?
C89 C90 1.480(10) . ?
C90 O12 1.419(8) . ?
C91 O11 1.426(9) . ?
C92 O12 1.409(9) . ?
C93 O7 1.414(9) . ?
C93 C94 1.476(11) . ?
C94 O8 1.408(9) . ?
C94 Na2 3.094(8) . ?
C95 O7 1.411(9) . ?
C96 O8 1.416(9) . ?
C97 O20A 1.433(12) . ?
C97 C98 1.553(13) . ?
C97 Na4 3.023(10) . ?
C98 O19B 1.38(3) . ?
C98 O19A 1.49(2) . ?
C99 O20B 1.370(17) . ?
C99 O20A 1.445(11) . ?
C100 O19A 1.37(2) . ?
C100 O19B 1.59(3) . ?
C100 C101 1.67(2) . ?
C101 O22C 1.32(3) . ?
C102 C109 1.03(7) . ?
C102 O21A 1.29(2) . ?
C102 O21B 1.382(17) . ?
C102 C111 1.44(3) . ?
C103 C117 1.32(4) . ?
C103 C110 1.40(3) . ?
C103 O21B 1.409(17) . ?
C103 O21A 1.54(2) . ?
C103 C109 1.90(7) . ?
C104 O22B 1.33(2) . ?
C104 C112 1.38(3) . ?
C104 O22 1.44(2) . ?
C105 C119 1.08(4) . ?
C105 C115 1.27(3) . ?
C105 C120 1.44(3) . ?
C105 O23B 1.477(19) . ?
C105 O24B 1.51(2) . ?
C105 Na4 3.101(12) . ?
C107 C113 0.96(3) . ?
C107 O23B 1.23(3) . ?
C107 C119 1.43(5) . ?
C107 O23A 1.47(3) . ?
C107 C115 1.71(4) . ?
C106 C112 1.18(3) . ?
C106 O22 1.55(3) . ?
C106 C118 1.84(4) . ?
C106 Na4 3.12(2) . ?
C108 O24A 1.08(3) . ?
C108 C120 1.09(3) . ?
C108 O24C 1.22(3) . ?
C108 C114 1.33(3) . ?
C108 O24B 1.39(2) . ?
C108 C116 1.96(5) . ?
C109 O21A 0.97(7) . ?
C109 O21B 1.50(7) . ?
C110 O20B 1.39(2) . ?
C111 O22B 1.35(3) . ?
C112 O22 1.19(2) . ?
C112 O22C 1.50(3) . ?
C113 O23A 1.11(3) . ?
C113 C118 1.37(4) . ?
C113 O23B 1.50(3) . ?
C113 C115 1.56(4) . ?
C114 O24A 1.35(3) . ?
C114 C116 1.97(5) . ?
C115 O23B 1.17(3) . ?
C115 O23A 1.31(4) . ?
C115 C119 1.50(5) . ?
C115 C118 2.00(5) . ?
C115 Na4 3.05(3) . ?
C116 O24C 1.38(5) . ?
C116 C117 1.41(6) . ?
C116 O24A 1.69(5) . ?
C117 O21B 1.34(4) . ?
C118 O23A 1.29(3) . ?
C119 O23B 1.13(4) . ?
C120 O24B 0.94(2) . ?
C120 O24C 1.56(4) . ?
C120 O24A 1.56(3) . ?
Na1 O1 2.311(5) . ?
Na1 O6 2.321(5) . ?
Na1 O4 2.329(6) . ?
Na1 O2 2.352(5) . ?
Na1 O3 2.373(5) . ?
Na1 O5 2.401(5) . ?
Na2 O10 2.334(5) . ?
Na2 O7 2.340(6) . ?
Na2 O12 2.345(5) . ?
Na2 O9 2.364(5) . ?
Na2 O11 2.381(5) . ?
Na2 O8 2.406(5) . ?
Na3 O17A 2.247(12) . ?
Na3 O15 2.287(5) . ?
Na3 O13 2.314(5) . ?
Na3 O18A 2.339(11) . ?
Na3 O16 2.348(5) . ?
Na3 O14 2.368(5) . ?
Na3 O18B 2.390(14) . ?
Na3 O17B 2.41(2) . ?
Na3 C70B 3.05(2) . ?
Na3 C69A 3.071(14) . ?
Na3 C69B 3.08(3) . ?
Na4 O22 2.267(19) . ?
Na4 O23A 2.271(13) . ?
Na4 O19A 2.28(2) . ?
Na4 O20A 2.293(7) . ?
Na4 O21A 2.294(17) . ?
Na4 O23B 2.302(14) . ?
Na4 O24A 2.311(17) . ?
Na4 O24B 2.333(16) . ?
Na4 O20B 2.383(15) . ?
Na4 O22C 2.389(16) . ?
Na4 O22B 2.425(15) . ?
Na4 O21B 2.438(12) . ?
O15 C71A 1.32(2) . ?
O15 C71B 1.34(3) . ?
O15 C69B 1.36(3) . ?
O15 C69A 1.478(17) . ?
O16 C70A 1.400(12) . ?
O16 C70B 1.61(3) . ?
O20A O20B 1.155(15) . ?
O21A O21B 0.820(14) . ?
O22 O22C 0.81(2) . ?
O22 O22B 1.25(2) . ?
O22B O22C 1.66(2) . ?
O23A O23B 0.926(16) . ?
O24A O24C 0.89(3) . ?
O24A O24B 1.084(19) . ?
O24B O24C 1.18(3) . ?
C61A C62A 1.48(3) . ?
C61A O17B 1.53(3) . ?
C62A O18A 1.43(2) . ?
C63A O17B 1.24(3) . ?
C64A O18A 1.40(3) . ?
C69A C70A 1.541(18) . ?
C61B O17A 1.47(2) . ?
C61B C62B 1.50(3) . ?
C62B O18B 1.43(2) . ?
C63B O17A 1.29(3) . ?
C64B O18B 1.34(2) . ?
C69B C70B 1.33(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
C6 C1 C13 104.9(4) . . ?
C6 C1 C2 119.3(5) . . ?
C13 C1 C2 135.4(5) . . ?
C21 C2 C1 124.5(5) . . ?
C21 C2 C3 117.5(5) . . ?
C1 C2 C3 118.0(5) . . ?
C24 C3 C4 123.2(5) . . ?
C24 C3 C2 117.1(5) . . ?
C4 C3 C2 119.7(4) . . ?
C5 C4 C3 119.0(5) . . ?
C5 C4 C20 104.9(5) . . ?
C3 C4 C20 135.3(5) . . ?
C4 C5 C14 114.5(5) . . ?
C4 C5 C6 121.6(5) . . ?
C14 C5 C6 122.7(5) . . ?
C5 C6 C7 121.9(5) . . ?
C5 C6 C1 122.0(5) . . ?
C7 C6 C1 115.0(5) . . ?
C6 C7 C8 104.4(5) . . ?
C6 C7 C25 118.6(5) . . ?
C8 C7 C25 136.1(5) . . ?
C9 C8 C7 133.8(5) . . ?
C9 C8 C13 118.3(5) . . ?
C7 C8 C13 107.9(4) . . ?
C10 C9 C8 121.5(6) . . ?
C9 C10 C11 120.8(5) . . ?
C12 C11 C10 120.8(5) . . ?
C11 C12 C13 120.4(6) . . ?
C12 C13 C1 134.0(5) . . ?
C12 C13 C8 118.2(5) . . ?
C1 C13 C8 107.8(5) . . ?
C5 C14 C15 105.2(5) . . ?
C5 C14 C26 118.2(5) . . ?
C15 C14 C26 135.7(5) . . ?
C16 C15 C14 133.9(5) . . ?
C16 C15 C20 118.1(5) . . ?
C14 C15 C20 107.9(5) . . ?
C17 C16 C15 121.6(5) . . ?
C16 C17 C18 120.5(6) . . ?
C19 C18 C17 120.0(6) . . ?
C18 C19 C20 122.0(6) . . ?
C19 C20 C4 134.5(5) . . ?
C19 C20 C15 117.8(5) . . ?
C4 C20 C15 107.5(4) . . ?
C22 C21 C2 123.3(6) . . ?
C21 C22 C23 119.2(6) . . ?
C24 C23 C22 120.2(5) . . ?
C23 C24 C3 122.6(6) . . ?
C30 C25 C7 123.7(5) . . ?
C30 C25 C26 117.1(5) . . ?
C7 C25 C26 119.2(5) . . ?
C27 C26 C14 123.0(5) . . ?
C27 C26 C25 117.6(5) . . ?
C14 C26 C25 119.3(5) . . ?
C28 C27 C26 123.1(6) . . ?
C27 C28 C29 120.0(6) . . ?
C28 C29 C30 119.7(6) . . ?
C25 C30 C29 122.5(6) . . ?
C36 C31 C32 121.1(5) . . ?
C36 C31 C43 114.6(5) . . ?
C32 C31 C43 122.7(5) . . ?
C33 C32 C31 122.5(4) . . ?
C33 C32 C44 115.3(5) . . ?
C31 C32 C44 121.1(5) . . ?
C32 C33 C34 119.1(5) . . ?
C32 C33 C50 104.7(4) . . ?
C34 C33 C50 135.8(5) . . ?
C60 C34 C33 124.3(5) . . ?
C60 C34 C35 117.2(5) . . ?
C33 C34 C35 118.4(5) . . ?
C57 C35 C36 123.2(5) . . ?
C57 C35 C34 117.2(5) . . ?
C36 C35 C34 119.6(4) . . ?
C31 C36 C35 118.7(5) . . ?
C31 C36 C37 104.4(4) . . ?
C35 C36 C37 136.0(5) . . ?
C38 C37 C36 133.0(5) . . ?
C38 C37 C42 118.8(5) . . ?
C36 C37 C42 108.0(4) . . ?
C39 C38 C37 121.1(5) . . ?
C38 C39 C40 120.3(5) . . ?
C41 C40 C39 120.5(5) . . ?
C40 C41 C42 121.8(5) . . ?
C41 C42 C43 134.5(5) . . ?
C41 C42 C37 117.5(5) . . ?
C43 C42 C37 107.6(4) . . ?
C31 C43 C42 105.3(4) . . ?
C31 C43 C51 118.2(5) . . ?
C42 C43 C51 135.7(5) . . ?
C32 C44 C45 103.6(4) . . ?
C32 C44 C56 118.5(5) . . ?
C45 C44 C56 137.0(5) . . ?
C46 C45 C44 133.1(5) . . ?
C46 C45 C50 117.8(5) . . ?
C44 C45 C50 108.9(4) . . ?
C47 C46 C45 121.0(5) . . ?
C46 C47 C48 120.8(5) . . ?
C49 C48 C47 120.9(5) . . ?
C48 C49 C50 120.2(5) . . ?
C49 C50 C33 133.0(5) . . ?
C49 C50 C45 119.3(5) . . ?
C33 C50 C45 107.5(4) . . ?
C52 C51 C43 122.5(5) . . ?
C52 C51 C56 118.6(5) . . ?
C43 C51 C56 118.8(4) . . ?
C53 C52 C51 123.3(6) . . ?
C52 C53 C54 118.3(5) . . ?
C53 C54 C55 120.7(5) . . ?
C54 C55 C56 122.7(5) . . ?
C55 C56 C44 123.2(5) . . ?
C55 C56 C51 116.4(5) . . ?
C44 C56 C51 120.3(4) . . ?
C58 C57 C35 122.9(5) . . ?
C57 C58 C59 119.4(5) . . ?
C60 C59 C58 119.5(5) . . ?
C59 C60 C34 123.7(5) . . ?
O13 C65 C66 109.7(6) . . ?
O14 C66 C65 105.9(6) . . ?
O14 C66 Na3 50.2(3) . . ?
C65 C66 Na3 81.0(4) . . ?
O1 C73 C74 108.5(6) . . ?
O2 C74 C73 108.1(6) . . ?
O2 C74 Na1 48.6(3) . . ?
C73 C74 Na1 81.0(4) . . ?
O3 C77 C78 111.7(7) . . ?
O4 C78 C77 110.8(8) . . ?
O5 C81 C82 108.5(5) . . ?
O6 C82 C81 108.9(5) . . ?
O9 C85 C86 111.0(6) . . ?
O10 C86 C85 109.3(5) . . ?
O11 C89 C90 109.2(5) . . ?
O12 C90 C89 108.8(5) . . ?
O7 C93 C94 109.4(7) . . ?
O8 C94 C93 109.7(6) . . ?
O8 C94 Na2 48.6(3) . . ?
C93 C94 Na2 80.6(4) . . ?
C117 C103 C110 115(2) . . ?
O1 Na1 O6 98.77(19) . . ?
O1 Na1 O4 156.2(2) . . ?
O6 Na1 O4 98.8(2) . . ?
O1 Na1 O2 72.02(18) . . ?
O6 Na1 O2 158.70(18) . . ?
O4 Na1 O2 96.0(2) . . ?
O1 Na1 O3 91.9(2) . . ?
O6 Na1 O3 95.40(19) . . ?
O4 Na1 O3 70.6(2) . . ?
O2 Na1 O3 103.90(19) . . ?
O1 Na1 O5 102.02(19) . . ?
O6 Na1 O5 71.96(16) . . ?
O4 Na1 O5 98.5(2) . . ?
O2 Na1 O5 90.84(17) . . ?
O3 Na1 O5 162.3(2) . . ?
O1 Na1 C74 50.52(18) . . ?
O6 Na1 C74 149.3(2) . . ?
O4 Na1 C74 110.9(2) . . ?
O3 Na1 C74 87.6(2) . . ?
O5 Na1 C74 109.61(19) . . ?
O10 Na2 O7 97.56(18) . . ?
O10 Na2 O12 106.87(18) . . ?
O7 Na2 O12 149.16(18) . . ?
O10 Na2 O9 71.82(16) . . ?
O7 Na2 O9 107.7(2) . . ?
O12 Na2 O9 97.73(19) . . ?
O10 Na2 O11 88.38(17) . . ?
O7 Na2 O11 90.75(19) . . ?
O12 Na2 O11 71.80(17) . . ?
O9 Na2 O11 154.21(19) . . ?
O10 Na2 O8 157.79(19) . . ?
O7 Na2 O8 70.72(18) . . ?
O12 Na2 O8 91.12(18) . . ?
O9 Na2 O8 93.34(18) . . ?
O11 Na2 O8 110.01(18) . . ?
O10 Na2 C94 146.6(2) . . ?
O7 Na2 C94 49.08(19) . . ?
O12 Na2 C94 105.4(2) . . ?
O9 Na2 C94 112.1(2) . . ?
O11 Na2 C94 93.6(2) . . ?
O15 Na3 O16 74.2(2) . . ?
O13 Na3 O16 110.4(2) . . ?
O18A Na3 O16 99.3(4) . . ?
O17A Na3 O14 100.9(4) . . ?
O15 Na3 O14 159.9(2) . . ?
O13 Na3 O14 71.62(18) . . ?
O18A Na3 O14 106.2(3) . . ?
O16 Na3 O14 89.15(19) . . ?
O17A Na3 O18B 73.9(5) . . ?
O15 Na3 O18B 93.5(4) . . ?
O13 Na3 O18B 160.5(3) . . ?
O16 Na3 O18B 83.4(4) . . ?
O14 Na3 O18B 95.7(4) . . ?
O15 Na3 O17B 101.7(5) . . ?
O13 Na3 O17B 78.2(5) . . ?
O18A Na3 O17B 72.4(6) . . ?
O16 Na3 O17B 171.0(5) . . ?
O14 Na3 O17B 96.4(5) . . ?
O17A Na3 C66 83.9(4) . . ?
O15 Na3 C66 154.6(3) . . ?
O13 Na3 C66 51.23(19) . . ?
O18A Na3 C66 114.0(3) . . ?
O16 Na3 C66 112.6(2) . . ?
O18B Na3 C66 111.4(4) . . ?
O17B Na3 C66 74.6(5) . . ?
O17A Na3 C70B 132.6(9) . . ?
O15 Na3 C70B 44.2(7) . . ?
O13 Na3 C70B 119.4(6) . . ?
O14 Na3 C70B 120.4(8) . . ?
O18B Na3 C70B 79.6(6) . . ?
C66 Na3 C70B 143.0(8) . . ?
O13 Na3 C69A 119.3(4) . . ?
O18A Na3 C69A 82.8(4) . . ?
O16 Na3 C69A 49.2(3) . . ?
O14 Na3 C69A 138.4(3) . . ?
O17B Na3 C69A 124.7(6) . . ?
C66 Na3 C69A 158.8(3) . . ?
O17A Na3 C69B 122.8(7) . . ?
O13 Na3 C69B 102.3(7) . . ?
O16 Na3 C69B 51.3(6) . . ?
O14 Na3 C69B 136.3(6) . . ?
O18B Na3 C69B 97.1(8) . . ?
C66 Na3 C69B 146.1(7) . . ?
O22 Na4 O23A 73.7(7) . . ?
O22 Na4 O19A 84.3(8) . . ?
O23A Na4 O19A 89.4(6) . . ?
O22 Na4 O20A 159.9(6) . . ?
O23A Na4 O20A 106.7(4) . . ?
O19A Na4 O20A 75.6(6) . . ?
O22 Na4 O21A 96.2(7) . . ?
O23A Na4 O21A 169.6(6) . . ?
O19A Na4 O21A 92.0(6) . . ?
O20A Na4 O21A 83.7(5) . . ?
O22 Na4 O23B 93.0(7) . . ?
O23A Na4 O23B 23.4(4) . . ?
O19A Na4 O23B 104.6(6) . . ?
O20A Na4 O23B 93.0(5) . . ?
O21A Na4 O23B 161.7(6) . . ?
O22 Na4 O24A 90.2(8) . . ?
O23A Na4 O24A 89.3(6) . . ?
O19A Na4 O24A 174.6(8) . . ?
O20A Na4 O24A 109.8(5) . . ?
O21A Na4 O24A 88.2(6) . . ?
O23B Na4 O24A 76.0(6) . . ?
O22 Na4 O24B 105.1(7) . . ?
O23A Na4 O24B 72.7(6) . . ?
O19A Na4 O24B 156.0(6) . . ?
O20A Na4 O24B 93.9(4) . . ?
O21A Na4 O24B 108.5(6) . . ?
O23B Na4 O24B 53.7(5) . . ?
O22 Na4 O20B 167.6(6) . . ?
O23A Na4 O20B 116.1(5) . . ?
O19A Na4 O20B 102.6(7) . . ?
O21A Na4 O20B 73.6(5) . . ?
O23B Na4 O20B 95.1(6) . . ?
O24A Na4 O20B 82.7(6) . . ?
O24B Na4 O20B 72.6(5) . . ?
O23A Na4 O22C 73.4(6) . . ?
O19A Na4 O22C 64.6(7) . . ?
O20A Na4 O22C 140.2(4) . . ?
O21A Na4 O22C 97.9(6) . . ?
O23B Na4 O22C 96.1(6) . . ?
O24A Na4 O22C 110.0(6) . . ?
O24B Na4 O22C 122.4(5) . . ?
O20B Na4 O22C 164.8(5) . . ?
O23A Na4 O22B 103.6(5) . . ?
O19A Na4 O22B 90.9(6) . . ?
O20A Na4 O22B 146.5(4) . . ?
O21A Na4 O22B 66.0(5) . . ?
O23B Na4 O22B 120.2(6) . . ?
O24A Na4 O22B 84.2(6) . . ?
O24B Na4 O22B 108.5(5) . . ?
O20B Na4 O22B 137.8(5) . . ?
O22 Na4 O21B 95.7(6) . . ?
O23A Na4 O21B 155.8(5) . . ?
O19A Na4 O21B 111.6(5) . . ?
O20A Na4 O21B 90.7(3) . . ?
O23B Na4 O21B 143.4(5) . . ?
O24A Na4 O21B 68.6(5) . . ?
O24B Na4 O21B 89.7(5) . . ?
O20B Na4 O21B 72.3(5) . . ?
O22C Na4 O21B 104.0(5) . . ?
O22B Na4 O21B 65.6(5) . . ?
C75 O1 C73 112.2(6) . . ?
C75 O1 Na1 124.1(5) . . ?
C73 O1 Na1 114.4(4) . . ?
C76 O2 C74 112.9(5) . . ?
C76 O2 Na1 115.6(4) . . ?
C74 O2 Na1 104.5(4) . . ?
C79 O3 C77 114.6(7) . . ?
C79 O3 Na1 127.1(5) . . ?
C77 O3 Na1 110.6(6) . . ?
C78 O4 C80 113.6(8) . . ?
C78 O4 Na1 115.7(6) . . ?
C80 O4 Na1 123.5(5) . . ?
C81 O5 C83 110.8(5) . . ?
C81 O5 Na1 109.5(4) . . ?
C83 O5 Na1 120.2(4) . . ?
C84 O6 C82 112.5(5) . . ?
C84 O6 Na1 124.0(4) . . ?
C82 O6 Na1 111.5(4) . . ?
C95 O7 C93 112.5(6) . . ?
C95 O7 Na2 126.1(5) . . ?
C93 O7 Na2 114.9(5) . . ?
C94 O8 C96 113.8(5) . . ?
C94 O8 Na2 105.4(4) . . ?
C96 O8 Na2 117.4(4) . . ?
C87 O9 C85 111.3(6) . . ?
C87 O9 Na2 121.8(5) . . ?
C85 O9 Na2 109.7(4) . . ?
C86 O10 C88 112.6(5) . . ?
C86 O10 Na2 113.3(4) . . ?
C88 O10 Na2 125.3(4) . . ?
C89 O11 C91 112.8(5) . . ?
C89 O11 Na2 109.3(4) . . ?
C91 O11 Na2 122.4(4) . . ?
C92 O12 C90 113.1(6) . . ?
C92 O12 Na2 126.2(4) . . ?
C90 O12 Na2 111.6(4) . . ?
C65 O13 C67 112.5(6) . . ?
C65 O13 Na3 113.4(4) . . ?
C67 O13 Na3 126.7(5) . . ?
C68 O14 C66 112.2(5) . . ?
C68 O14 Na3 114.6(4) . . ?
C66 O14 Na3 102.3(4) . . ?
C71B O15 C69B 118(2) . . ?
C71A O15 C69A 119.5(13) . . ?
C71A O15 Na3 125.4(11) . . ?
C71B O15 Na3 128.1(14) . . ?
C69B O15 Na3 112.4(14) . . ?
C69A O15 Na3 107.4(6) . . ?
C70A O16 C72 104.9(7) . . ?
C72 O16 C70B 131.9(15) . . ?
C70A O16 Na3 111.4(6) . . ?
C72 O16 Na3 118.8(5) . . ?
C70B O16 Na3 99.2(14) . . ?
C100 O19A C98 111.6(15) . . ?
C100 O19A Na4 126.8(12) . . ?
C98 O19A Na4 113.1(13) . . ?
C98 O19B C100 106.2(17) . . ?
C98 O19B Na4 108.0(16) . . ?
C100 O19B Na4 106.5(13) . . ?
O20B O20A C97 172.6(11) . . ?
O20B O20A C99 62.4(9) . . ?
C97 O20A C99 110.2(7) . . ?
O20B O20A Na4 80.1(8) . . ?
C97 O20A Na4 106.1(6) . . ?
C99 O20A Na4 129.2(5) . . ?
O20A O20B C99 69.2(9) . . ?
O20A O20B C110 108.9(15) . . ?
C99 O20B C110 114.2(13) . . ?
O20A O20B Na4 71.4(8) . . ?
C99 O20B Na4 127.5(9) . . ?
C110 O20B Na4 110.5(12) . . ?
O21B O21A C109 114(5) . . ?
O21B O21A C102 78.5(18) . . ?
C109 O21A C102 52(4) . . ?
O21B O21A C103 65.2(15) . . ?
C109 O21A C103 95(4) . . ?
C102 O21A C103 114.5(13) . . ?
O21B O21A Na4 90.1(17) . . ?
C109 O21A Na4 151(4) . . ?
C102 O21A Na4 123.1(12) . . ?
C103 O21A Na4 110.0(11) . . ?
O21A O21B C117 140(3) . . ?
O21A O21B C102 65.9(16) . . ?
C117 O21B C102 135(2) . . ?
O21A O21B C103 82.9(16) . . ?
C117 O21B C103 57(2) . . ?
C102 O21B C103 117.2(11) . . ?
C117 O21B C109 129(3) . . ?
C103 O21B C109 81(3) . . ?
O21A O21B Na4 70.2(16) . . ?
C117 O21B Na4 114.1(19) . . ?
C102 O21B Na4 109.9(9) . . ?
C103 O21B Na4 108.1(8) . . ?
C109 O21B Na4 105(3) . . ?
O22C O22 C112 95(3) . . ?
O22C O22 O22B 106(3) . . ?
C112 O22 O22B 119(2) . . ?
O22C O22 C104 127(3) . . ?
C112 O22 C104 62.4(15) . . ?
O22B O22 C104 58.8(12) . . ?
O22C O22 C106 108(3) . . ?
C112 O22 C106 49.2(15) . . ?
O22B O22 C106 145(2) . . ?
C104 O22 C106 93.0(16) . . ?
O22C O22 Na4 89(2) . . ?
C112 O22 Na4 157(2) . . ?
O22B O22 Na4 81.7(12) . . ?
C104 O22 Na4 131.4(15) . . ?
C106 O22 Na4 108.2(15) . . ?
O22 O22B C104 67.7(13) . . ?
O22 O22B C111 171(2) . . ?
C104 O22B C111 105.3(17) . . ?
C104 O22B O22C 84.5(12) . . ?
C111 O22B O22C 160.7(18) . . ?
O22 O22B Na4 67.7(11) . . ?
C104 O22B Na4 126.9(12) . . ?
C111 O22B Na4 115.0(14) . . ?
O22C O22B Na4 68.6(8) . . ?
O22 O22C C101 167(3) . . ?
O22 O22C C112 52(2) . . ?
C101 O22C C112 115.7(17) . . ?
O22 O22C O22B 46(2) . . ?
C101 O22C O22B 143.6(17) . . ?
C112 O22C O22B 82.9(14) . . ?
O22 O22C Na4 72(2) . . ?
C101 O22C Na4 117.2(13) . . ?
C112 O22C Na4 120.0(13) . . ?
O22B O22C Na4 71.0(7) . . ?
O23B O23A C113 94(2) . . ?
O23B O23A C118 157(2) . . ?
C113 O23A C118 69(2) . . ?
O23B O23A C115 59.9(19) . . ?
C113 O23A C115 80(2) . . ?
C118 O23A C115 101(2) . . ?
O23B O23A C107 56.4(16) . . ?
C118 O23A C107 110(2) . . ?
C115 O23A C107 75.8(19) . . ?
O23B O23A Na4 80.2(13) . . ?
C113 O23A Na4 158.8(18) . . ?
C118 O23A Na4 120.8(16) . . ?
C115 O23A Na4 113.7(18) . . ?
C107 O23A Na4 124.0(15) . . ?
O23A O23B C119 150(3) . . ?
O23A O23B C115 77(2) . . ?
C119 O23B C115 82(3) . . ?
O23A O23B C107 84.6(19) . . ?
C119 O23B C107 74(3) . . ?
C115 O23B C107 91(2) . . ?
O23A O23B C105 129(2) . . ?
C119 O23B C105 47(2) . . ?
C115 O23B C105 56.0(18) . . ?
C107 O23B C105 112.5(18) . . ?
O23A O23B C113 47.6(16) . . ?
C119 O23B C113 105(3) . . ?
C115 O23B C113 71(2) . . ?
C105 O23B C113 120.2(14) . . ?
O23A O23B Na4 76.4(14) . . ?
C119 O23B Na4 134(2) . . ?
C115 O23B Na4 119(2) . . ?
C107 O23B Na4 138.3(15) . . ?
C105 O23B Na4 108.3(9) . . ?
C113 O23B Na4 120.9(16) . . ?
O24C O24A C108 76(2) . . ?
O24C O24A O24B 72(2) . . ?
C108 O24A O24B 80(2) . . ?
O24C O24A C114 121(3) . . ?
C108 O24A C114 65.2(19) . . ?
O24B O24A C114 135(2) . . ?
O24C O24A C120 73(2) . . ?
C114 O24A C120 102.6(19) . . ?
O24C O24A C116 54(3) . . ?
C108 O24A C116 87(2) . . ?
O24B O24A C116 127(2) . . ?
C114 O24A C116 80(2) . . ?
C120 O24A C116 117(2) . . ?
O24C O24A Na4 102(2) . . ?
C108 O24A Na4 157(2) . . ?
O24B O24A Na4 77.7(13) . . ?
C114 O24A Na4 130.3(17) . . ?
C120 O24A Na4 113.2(16) . . ?
C116 O24A Na4 110.6(16) . . ?
C120 O24B O24A 101(3) . . ?
C120 O24B O24C 94(2) . . ?
C120 O24B C108 51(2) . . ?
O24A O24B C108 49.9(15) . . ?
O24C O24B C108 56.1(16) . . ?
C120 O24B C105 67(2) . . ?
O24A O24B C105 130.1(18) . . ?
O24C O24B C105 160.8(18) . . ?
C108 O24B C105 106.1(15) . . ?
C120 O24B Na4 167(2) . . ?
O24A O24B Na4 75.4(13) . . ?
O24C O24B Na4 92.0(16) . . ?
C108 O24B Na4 125.0(18) . . ?
C105 O24B Na4 105.4(9) . . ?
O24A O24C O24B 61(2) . . ?
O24A O24C C108 59(2) . . ?
O24B O24C C108 71(2) . . ?
O24A O24C C116 94(3) . . ?
O24B O24C C116 155(3) . . ?
C108 O24C C116 98(3) . . ?
O24A O24C C120 74(2) . . ?
C116 O24C C120 141(3) . . ?
O24A O24C Na4 58.4(19) . . ?
O24B O24C Na4 61.6(14) . . ?
C108 O24C Na4 114(2) . . ?
C116 O24C Na4 106(2) . . ?
C120 O24C Na4 98.2(17) . . ?
C62A C61A O17B 108.5(16) . . ?
O18A C62A C61A 107.0(15) . . ?
C63A O17B C61A 106(2) . . ?
C63A O17B Na3 140.2(17) . . ?
C61A O17B Na3 108.4(13) . . ?
C64A O18A C62A 104.0(15) . . ?
C64A O18A Na3 122.5(13) . . ?
C62A O18A Na3 112.3(10) . . ?
O15 C69A C70A 107.7(11) . . ?
C70A C69A Na3 78.2(7) . . ?
O16 C70A C69A 106.0(9) . . ?
O17A C61B C62B 112.4(15) . . ?
C62B C61B Na3 79.8(9) . . ?
O18B C62B C61B 108.4(16) . . ?
C63B O17A C61B 106.6(16) . . ?
C63B O17A Na3 137.9(15) . . ?
C61B O17A Na3 112.0(11) . . ?
C64B O18B C62B 110.6(16) . . ?
C64B O18B Na3 127.9(13) . . ?
C62B O18B Na3 111.6(12) . . ?
C70B C69B O15 104(3) . . ?
C70B C69B Na3 76.5(17) . . ?
C69B C70B O16 112(2) . . ?
C69B C70B Na3 78.5(17) . . ?

_refine_diff_density_max         0.753
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.091


_chemical_properties_physical    
', Air-sensitive,Moisture-sensitive,Heat-sensitive,Oxygen-sensitive'
