# Electronic Supplementary Material (ESI) for Catalysis Science & Technology.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_daizhr1211_1
_database_code_depnum_ccdc_archive 'CCDC 1406804'
_audit_update_record             
;
2015-06-15 deposited with the CCDC.
2015-08-20 downloaded from the CCDC.
;
_audit_creation_date             2014-12-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.11.21 svn.r3092 for OlexSys, GUI svn.r4949)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C36 H41 Na O6'
_chemical_formula_sum            'C36 H41 Na O6'
_chemical_formula_weight         592.68
_chemical_melting_point          ?
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   18.646(2)
_cell_length_b                   12.5960(9)
_cell_length_c                   14.6475(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.453(11)
_cell_angle_gamma                90.00
_cell_volume                     3179.3(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1401
_cell_measurement_temperature    290.92(10)
_cell_measurement_theta_max      21.8950
_cell_measurement_theta_min      3.6640
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64215
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0995
_diffrn_reflns_av_unetI/netI     0.1857
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14733
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         28.91
_diffrn_reflns_theta_min         3.42
_diffrn_ambient_temperature      290.92(10)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.869
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   35.00   92.60   1.2000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7946  178.0000    0.0000 48

#__ type_ start__ end____ width___ exp.time_
  2 omega   36.00   85.20   1.2000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7946  178.0000  -90.0000 41

#__ type_ start__ end____ width___ exp.time_
  3 omega    4.00   77.20   1.2000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7946   77.0000   90.0000 61

#__ type_ start__ end____ width___ exp.time_
  4 omega    9.00   61.80   1.2000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7946  -99.0000    0.0000 44
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0103334000
_diffrn_orient_matrix_UB_12      0.0437703000
_diffrn_orient_matrix_UB_13      -0.0229449000
_diffrn_orient_matrix_UB_21      -0.0348519000
_diffrn_orient_matrix_UB_22      -0.0062453000
_diffrn_orient_matrix_UB_23      -0.0420650000
_diffrn_orient_matrix_UB_31      -0.0192007000
_diffrn_orient_matrix_UB_32      0.0349912000
_diffrn_orient_matrix_UB_33      0.0211831000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2956
_reflns_number_total             7278
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         7278
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2022
_refine_ls_R_factor_gt           0.0784
_refine_ls_restrained_S_all      0.988
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0513P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1430
_refine_ls_wR_factor_ref         0.2064
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C29(H29A,H29B), C31(H31A,H31B), C34(H34A,H34B), C35(H35A,
 H35B), C36(H36A,H36B), C37(H37A,H37B), C39(H39A,H39B), C40(H40A,H40B),
 C42(H42A,H42B)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C14(H14), C15(H15), C18(H18), C19(H19), C20(H20), C21(H21),
 C22(H22), C23(H23), C25(H25), C26(H26), C27(H27), C28(H28), C30(H30), C32(H32),
  C38(H38), C41(H41)
2.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
O1 O 0.18412(15) 0.4702(2) 0.31095(15) 0.0388(7) Uani 1 d . . .
O2 O 0.00254(16) 0.4831(2) 0.33277(16) 0.0427(7) Uani 1 d . . .
O3 O 0.11471(16) 0.35977(19) 0.47037(16) 0.0417(7) Uani 1 d . . .
C4 C 0.2514(2) 0.4790(3) 0.2009(2) 0.0288(8) Uani 1 d . . .
O5 O 0.04966(17) 0.66182(19) 0.44296(17) 0.0473(7) Uani 1 d . . .
O6 O 0.23962(17) 0.4875(2) 0.56670(16) 0.0483(8) Uani 1 d . . .
O7 O 0.20525(19) 0.6967(2) 0.51765(19) 0.0545(8) Uani 1 d . . .
C8 C 0.1824(2) 0.4688(3) 0.2213(2) 0.0318(9) Uani 1 d . . .
C9 C 0.2450(2) 0.4779(2) 0.1027(2) 0.0292(8) Uani 1 d . . .
H9 H 0.2901 0.4833 0.0902 0.035 Uiso 1 calc . . R
C10 C 0.1078(2) 0.4596(3) 0.0429(2) 0.0354(9) Uani 1 d . . .
H10 H 0.0599 0.4536 -0.0092 0.042 Uiso 1 calc . . R
C11 C 0.1746(2) 0.4691(3) 0.0228(2) 0.0331(9) Uani 1 d . . .
C12 C 0.3984(2) 0.4850(3) 0.2527(2) 0.0303(8) Uani 1 d . . .
C13 C 0.3302(2) 0.4908(3) 0.2890(2) 0.0300(9) Uani 1 d . . .
C14 C 0.1112(2) 0.4589(3) 0.1391(2) 0.0396(10) Uani 1 d . . .
H14 H 0.0655 0.4518 0.1500 0.048 Uiso 1 calc . . R
C15 C 0.2746(2) 0.6697(3) 0.3174(2) 0.0370(9) Uani 1 d . . .
H15 H 0.2260 0.6497 0.2722 0.044 Uiso 1 calc . . R
C16 C 0.3386(2) 0.3963(3) 0.3612(2) 0.0344(9) Uani 1 d . . .
C17 C 0.1710(2) 0.4709(3) -0.0827(2) 0.0427(10) Uani 1 d . . .
H17A H 0.2083 0.5207 -0.0876 0.064 Uiso 1 calc . . GR
H17B H 0.1199 0.4918 -0.1267 0.064 Uiso 1 calc . . GR
H17C H 0.1824 0.4014 -0.1005 0.064 Uiso 1 calc . . GR
C18 C 0.4081(2) 0.6356(3) 0.4075(2) 0.0419(10) Uani 1 d . . .
H18 H 0.4509 0.5910 0.4240 0.050 Uiso 1 calc . . R
C19 C 0.4157(2) 0.5722(3) 0.2074(2) 0.0403(10) Uani 1 d . . .
H19 H 0.3868 0.6340 0.2008 0.048 Uiso 1 calc . . R
C20 C 0.2842(3) 0.7694(3) 0.3610(3) 0.0456(11) Uani 1 d . . .
H20 H 0.2419 0.8149 0.3449 0.055 Uiso 1 calc . . R
C21 C 0.4436(2) 0.3949(3) 0.2610(2) 0.0404(10) Uani 1 d . . .
H21 H 0.4347 0.3352 0.2925 0.048 Uiso 1 calc . . R
C22 C 0.3864(2) 0.3126(4) 0.5224(3) 0.0484(11) Uani 1 d . . .
H22 H 0.4112 0.3191 0.5906 0.058 Uiso 1 calc . . R
C23 C 0.4743(2) 0.5709(4) 0.1717(3) 0.0478(11) Uani 1 d . . .
H23 H 0.4851 0.6316 0.1432 0.057 Uiso 1 calc . . R
C24 C -0.0244(3) 0.6599(4) 0.3630(3) 0.0560(13) Uani 1 d . . .
H24A H -0.0196 0.6839 0.3026 0.067 Uiso 1 calc . . R
H24B H -0.0604 0.7063 0.3770 0.067 Uiso 1 calc . . R
C25 C 0.3137(2) 0.2954(3) 0.3220(3) 0.0429(10) Uani 1 d . . .
H25 H 0.2878 0.2881 0.2541 0.051 Uiso 1 calc . . R
C26 C 0.5170(3) 0.4798(4) 0.1783(3) 0.0529(12) Uani 1 d . . .
H26 H 0.5555 0.4780 0.1526 0.063 Uiso 1 calc . . R
C27 C 0.3264(3) 0.2067(3) 0.3807(3) 0.0505(11) Uani 1 d . . .
H27 H 0.3100 0.1406 0.3519 0.061 Uiso 1 calc . . R
C28 C 0.4177(3) 0.7347(3) 0.4506(3) 0.0507(12) Uani 1 d . . .
H28 H 0.4662 0.7561 0.4950 0.061 Uiso 1 calc . . R
C29 C 0.0790(3) 0.7659(3) 0.4719(3) 0.0542(12) Uani 1 d . . .
H29A H 0.0441 0.8059 0.4938 0.065 Uiso 1 calc . . R
H29B H 0.0843 0.8030 0.4167 0.065 Uiso 1 calc . . R
C30 C 0.3739(2) 0.4039(3) 0.4634(2) 0.0400(10) Uani 1 d . . .
H30 H 0.3893 0.4699 0.4929 0.048 Uiso 1 calc . . R
C31 C 0.0688(3) 0.3161(3) 0.3767(3) 0.0497(11) Uani 1 d . . .
H31A H 0.0618 0.2404 0.3824 0.060 Uiso 1 calc . . R
H31B H 0.0936 0.3274 0.3301 0.060 Uiso 1 calc . . R
C32 C 0.3552(3) 0.8016(3) 0.4274(3) 0.0515(12) Uani 1 d . . .
H32 H 0.3610 0.8683 0.4565 0.062 Uiso 1 calc . . R
C33 C 0.3367(2) 0.5994(3) 0.3404(2) 0.0330(9) Uani 1 d . . .
C34 C 0.1912(3) 0.3168(3) 0.5104(3) 0.0486(11) Uani 1 d . . .
H34A H 0.2151 0.3205 0.4622 0.058 Uiso 1 calc . . R
H34B H 0.1898 0.2431 0.5290 0.058 Uiso 1 calc . . R
C35 C 0.1563(3) 0.7542(3) 0.5541(3) 0.0523(12) Uani 1 d . . .
H35A H 0.1783 0.8235 0.5774 0.063 Uiso 1 calc . . R
H35B H 0.1510 0.7163 0.6089 0.063 Uiso 1 calc . . R
C36 C -0.0081(3) 0.3723(3) 0.3428(3) 0.0486(11) Uani 1 d . . .
H36A H -0.0424 0.3434 0.2799 0.058 Uiso 1 calc . . R
H36B H -0.0320 0.3612 0.3904 0.058 Uiso 1 calc . . R
C37 C 0.2358(3) 0.3826(3) 0.5995(3) 0.0512(11) Uani 1 d . . .
H37A H 0.2099 0.3821 0.6457 0.061 Uiso 1 calc . . R
H37B H 0.2876 0.3540 0.6325 0.061 Uiso 1 calc . . R
C38 C 0.5019(2) 0.3916(4) 0.2234(3) 0.0508(11) Uani 1 d . . .
H38 H 0.5306 0.3299 0.2289 0.061 Uiso 1 calc . . R
C39 C -0.0528(2) 0.5481(3) 0.3519(3) 0.0465(11) Uani 1 d . . .
H39A H -0.0585 0.5249 0.4119 0.056 Uiso 1 calc . . R
H39B H -0.1029 0.5429 0.2977 0.056 Uiso 1 calc . . R
C40 C 0.2727(3) 0.5635(3) 0.6417(3) 0.0570(13) Uani 1 d . . .
H40A H 0.3239 0.5410 0.6860 0.068 Uiso 1 calc . . R
H40B H 0.2405 0.5730 0.6798 0.068 Uiso 1 calc . . R
C41 C 0.3633(3) 0.2147(4) 0.4825(3) 0.0519(12) Uani 1 d . . .
H41 H 0.3721 0.1548 0.5224 0.062 Uiso 1 calc . . R
C42 C 0.2777(3) 0.6647(4) 0.5914(3) 0.0641(13) Uani 1 d . . .
H42A H 0.2964 0.7204 0.6405 0.077 Uiso 1 calc . . R
H42B H 0.3152 0.6560 0.5609 0.077 Uiso 1 calc . . R
Na1 Na 0.14196(9) 0.53918(11) 0.41608(9) 0.0392(4) Uani 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
O1 C8 1.301(3) . ?
O1 Na1 2.161(2) . ?
O2 C36 1.425(4) . ?
O2 C39 1.425(4) . ?
O2 Na1 2.514(3) . ?
O3 C31 1.421(4) . ?
O3 C34 1.425(5) . ?
O3 Na1 2.511(3) . ?
C4 C8 1.434(5) . ?
C4 C9 1.397(4) . ?
C4 C13 1.549(5) . ?
O5 C24 1.430(5) . ?
O5 C29 1.421(4) . ?
O5 Na1 2.454(3) . ?
O6 C37 1.417(4) . ?
O6 C40 1.410(4) . ?
O6 Na1 2.353(3) . ?
O7 C35 1.420(5) . ?
O7 C42 1.428(5) . ?
O7 Na1 2.490(3) . ?
C8 C14 1.416(5) . ?
C9 H9 0.9300 . ?
C9 C11 1.390(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.390(5) . ?
C10 C14 1.387(4) . ?
C11 C17 1.521(4) . ?
C12 C13 1.556(5) . ?
C12 C19 1.384(5) . ?
C12 C21 1.392(5) . ?
C13 C16 1.560(4) . ?
C13 C33 1.544(5) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C15 C20 1.388(5) . ?
C15 C33 1.393(5) . ?
C16 C25 1.398(5) . ?
C16 C30 1.389(4) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18 0.9300 . ?
C18 C28 1.380(5) . ?
C18 C33 1.395(5) . ?
C19 H19 0.9300 . ?
C19 C23 1.380(5) . ?
C20 H20 0.9300 . ?
C20 C32 1.371(6) . ?
C21 H21 0.9300 . ?
C21 C38 1.394(5) . ?
C22 H22 0.9300 . ?
C22 C30 1.403(5) . ?
C22 C41 1.363(6) . ?
C23 H23 0.9300 . ?
C23 C26 1.379(6) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C39 1.492(5) . ?
C25 H25 0.9300 . ?
C25 C27 1.374(5) . ?
C26 H26 0.9300 . ?
C26 C38 1.376(6) . ?
C27 H27 0.9300 . ?
C27 C41 1.387(5) . ?
C28 H28 0.9300 . ?
C28 C32 1.371(6) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C35 1.491(6) . ?
C30 H30 0.9300 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C36 1.503(6) . ?
C31 Na1 3.080(4) . ?
C32 H32 0.9300 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C37 1.502(5) . ?
C34 Na1 3.103(4) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 H38 0.9300 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C42 1.493(6) . ?
C41 H41 0.9300 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?

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
C8 O1 Na1 148.1(2) . . ?
C36 O2 Na1 112.6(2) . . ?
C39 O2 C36 113.7(3) . . ?
C39 O2 Na1 115.8(2) . . ?
C31 O3 C34 112.9(3) . . ?
C31 O3 Na1 99.4(2) . . ?
C34 O3 Na1 100.4(2) . . ?
C8 C4 C13 118.4(3) . . ?
C9 C4 C8 118.9(3) . . ?
C9 C4 C13 122.7(3) . . ?
C24 O5 Na1 112.0(2) . . ?
C29 O5 C24 113.6(3) . . ?
C29 O5 Na1 114.5(3) . . ?
C37 O6 Na1 117.0(2) . . ?
C40 O6 C37 115.7(3) . . ?
C40 O6 Na1 119.6(2) . . ?
C35 O7 C42 114.7(3) . . ?
C35 O7 Na1 113.9(2) . . ?
C42 O7 Na1 108.8(2) . . ?
O1 C8 C4 122.0(3) . . ?
O1 C8 C14 120.9(3) . . ?
C14 C8 C4 117.0(3) . . ?
C4 C9 H9 118.3 . . ?
C11 C9 C4 123.3(3) . . ?
C11 C9 H9 118.3 . . ?
C11 C10 H10 119.4 . . ?
C14 C10 H10 119.4 . . ?
C14 C10 C11 121.2(4) . . ?
C9 C11 C10 117.6(3) . . ?
C9 C11 C17 121.0(4) . . ?
C10 C11 C17 121.4(3) . . ?
C19 C12 C13 119.9(3) . . ?
C19 C12 C21 116.4(3) . . ?
C21 C12 C13 123.8(3) . . ?
C4 C13 C12 110.5(2) . . ?
C4 C13 C16 108.1(3) . . ?
C12 C13 C16 108.2(3) . . ?
C33 C13 C4 111.3(3) . . ?
C33 C13 C12 106.6(3) . . ?
C33 C13 C16 112.1(2) . . ?
C8 C14 H14 119.1 . . ?
C10 C14 C8 121.9(4) . . ?
C10 C14 H14 119.1 . . ?
C20 C15 H15 119.5 . . ?
C20 C15 C33 121.0(4) . . ?
C33 C15 H15 119.5 . . ?
C25 C16 C13 118.9(3) . . ?
C30 C16 C13 124.1(3) . . ?
C30 C16 C25 116.8(3) . . ?
C11 C17 H17A 109.5 . . ?
C11 C17 H17B 109.5 . . ?
C11 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C28 C18 H18 118.6 . . ?
C28 C18 C33 122.7(4) . . ?
C33 C18 H18 118.6 . . ?
C12 C19 H19 118.8 . . ?
C23 C19 C12 122.4(4) . . ?
C23 C19 H19 118.8 . . ?
C15 C20 H20 119.5 . . ?
C32 C20 C15 120.9(4) . . ?
C32 C20 H20 119.5 . . ?
C12 C21 H21 119.1 . . ?
C12 C21 C38 121.9(4) . . ?
C38 C21 H21 119.1 . . ?
C30 C22 H22 119.1 . . ?
C41 C22 H22 119.1 . . ?
C41 C22 C30 121.8(4) . . ?
C19 C23 H23 119.9 . . ?
C26 C23 C19 120.2(4) . . ?
C26 C23 H23 119.9 . . ?
O5 C24 H24A 110.3 . . ?
O5 C24 H24B 110.3 . . ?
O5 C24 C39 107.2(3) . . ?
H24A C24 H24B 108.5 . . ?
C39 C24 H24A 110.3 . . ?
C39 C24 H24B 110.3 . . ?
C16 C25 H25 118.9 . . ?
C27 C25 C16 122.1(3) . . ?
C27 C25 H25 118.9 . . ?
C23 C26 H26 120.4 . . ?
C38 C26 C23 119.1(4) . . ?
C38 C26 H26 120.4 . . ?
C25 C27 H27 119.7 . . ?
C25 C27 C41 120.6(4) . . ?
C41 C27 H27 119.7 . . ?
C18 C28 H28 120.2 . . ?
C32 C28 C18 119.5(4) . . ?
C32 C28 H28 120.2 . . ?
O5 C29 H29A 110.3 . . ?
O5 C29 H29B 110.3 . . ?
O5 C29 C35 107.1(3) . . ?
H29A C29 H29B 108.6 . . ?
C35 C29 H29A 110.3 . . ?
C35 C29 H29B 110.3 . . ?
C16 C30 C22 120.4(4) . . ?
C16 C30 H30 119.8 . . ?
C22 C30 H30 119.8 . . ?
O3 C31 H31A 110.4 . . ?
O3 C31 H31B 110.4 . . ?
O3 C31 C36 106.5(3) . . ?
O3 C31 Na1 53.55(17) . . ?
H31A C31 H31B 108.6 . . ?
C36 C31 H31A 110.4 . . ?
C36 C31 H31B 110.4 . . ?
C36 C31 Na1 86.0(2) . . ?
Na1 C31 H31A 160.9 . . ?
Na1 C31 H31B 72.7 . . ?
C20 C32 H32 120.2 . . ?
C28 C32 C20 119.5(4) . . ?
C28 C32 H32 120.2 . . ?
C15 C33 C13 122.9(3) . . ?
C15 C33 C18 116.3(3) . . ?
C18 C33 C13 120.6(3) . . ?
O3 C34 H34A 110.4 . . ?
O3 C34 H34B 110.4 . . ?
O3 C34 C37 106.4(3) . . ?
O3 C34 Na1 52.73(17) . . ?
H34A C34 H34B 108.6 . . ?
C37 C34 H34A 110.4 . . ?
C37 C34 H34B 110.4 . . ?
C37 C34 Na1 81.9(2) . . ?
Na1 C34 H34A 76.9 . . ?
Na1 C34 H34B 162.4 . . ?
O7 C35 C29 107.9(3) . . ?
O7 C35 H35A 110.1 . . ?
O7 C35 H35B 110.1 . . ?
C29 C35 H35A 110.1 . . ?
C29 C35 H35B 110.1 . . ?
H35A C35 H35B 108.4 . . ?
O2 C36 C31 110.0(3) . . ?
O2 C36 H36A 109.7 . . ?
O2 C36 H36B 109.7 . . ?
C31 C36 H36A 109.7 . . ?
C31 C36 H36B 109.7 . . ?
H36A C36 H36B 108.2 . . ?
O6 C37 C34 107.6(3) . . ?
O6 C37 H37A 110.2 . . ?
O6 C37 H37B 110.2 . . ?
C34 C37 H37A 110.2 . . ?
C34 C37 H37B 110.2 . . ?
H37A C37 H37B 108.5 . . ?
C21 C38 H38 120.0 . . ?
C26 C38 C21 120.0(4) . . ?
C26 C38 H38 120.0 . . ?
O2 C39 C24 108.1(3) . . ?
O2 C39 H39A 110.1 . . ?
O2 C39 H39B 110.1 . . ?
C24 C39 H39A 110.1 . . ?
C24 C39 H39B 110.1 . . ?
H39A C39 H39B 108.4 . . ?
O6 C40 H40A 110.4 . . ?
O6 C40 H40B 110.4 . . ?
O6 C40 C42 106.6(3) . . ?
H40A C40 H40B 108.6 . . ?
C42 C40 H40A 110.4 . . ?
C42 C40 H40B 110.4 . . ?
C22 C41 C27 118.2(4) . . ?
C22 C41 H41 120.9 . . ?
C27 C41 H41 120.9 . . ?
O7 C42 C40 113.3(4) . . ?
O7 C42 H42A 108.9 . . ?
O7 C42 H42B 108.9 . . ?
C40 C42 H42A 108.9 . . ?
C40 C42 H42B 108.9 . . ?
H42A C42 H42B 107.7 . . ?
O1 Na1 O2 97.56(10) . . ?
O1 Na1 O3 92.11(10) . . ?
O1 Na1 O5 146.70(10) . . ?
O1 Na1 O6 101.25(11) . . ?
O1 Na1 O7 121.84(11) . . ?
O1 Na1 C31 75.87(11) . . ?
O1 Na1 C34 80.11(10) . . ?
O2 Na1 C31 49.54(11) . . ?
O2 Na1 C34 92.16(11) . . ?
O3 Na1 O2 66.70(9) . . ?
O3 Na1 C31 27.08(8) . . ?
O3 Na1 C34 26.85(10) . . ?
O5 Na1 O2 66.17(9) . . ?
O5 Na1 O3 106.06(10) . . ?
O5 Na1 O7 66.67(11) . . ?
O5 Na1 C31 108.45(12) . . ?
O5 Na1 C34 127.10(11) . . ?
O6 Na1 O2 131.58(10) . . ?
O6 Na1 O3 68.40(9) . . ?
O6 Na1 O5 111.27(10) . . ?
O6 Na1 O7 68.90(10) . . ?
O6 Na1 C31 92.97(11) . . ?
O6 Na1 C34 48.83(10) . . ?
O7 Na1 O2 132.83(11) . . ?
O7 Na1 O3 129.41(9) . . ?
O7 Na1 C31 156.00(10) . . ?
O7 Na1 C34 117.48(11) . . ?
C31 Na1 C34 45.11(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C8 C14 C10 178.5(3) . . . . ?
O3 C31 C36 O2 61.3(4) . . . . ?
O3 C31 Na1 O1 125.1(2) . . . . ?
O3 C31 Na1 O2 -121.7(2) . . . . ?
O3 C31 Na1 O5 -89.3(2) . . . . ?
O3 C31 Na1 O6 24.3(2) . . . . ?
O3 C31 Na1 O7 -15.4(4) . . . . ?
O3 C31 Na1 C34 35.1(2) . . . . ?
O3 C34 C37 O6 -63.5(4) . . . . ?
O3 C34 Na1 O1 -115.3(2) . . . . ?
O3 C34 Na1 O2 -17.99(19) . . . . ?
O3 C34 Na1 O5 43.4(2) . . . . ?
O3 C34 Na1 O6 130.2(2) . . . . ?
O3 C34 Na1 O7 123.9(2) . . . . ?
O3 C34 Na1 C31 -35.42(18) . . . . ?
C4 C8 C14 C10 -0.4(5) . . . . ?
C4 C9 C11 C10 -0.8(5) . . . . ?
C4 C9 C11 C17 178.5(3) . . . . ?
C4 C13 C16 C25 39.9(4) . . . . ?
C4 C13 C16 C30 -144.3(3) . . . . ?
C4 C13 C33 C15 8.2(4) . . . . ?
C4 C13 C33 C18 -166.5(3) . . . . ?
O5 C24 C39 O2 -59.1(4) . . . . ?
O5 C29 C35 O7 60.9(4) . . . . ?
O6 C40 C42 O7 54.1(5) . . . . ?
C8 O1 Na1 O2 64.2(5) . . . . ?
C8 O1 Na1 O3 130.9(4) . . . . ?
C8 O1 Na1 O5 6.9(6) . . . . ?
C8 O1 Na1 O6 -160.7(4) . . . . ?
C8 O1 Na1 O7 -88.7(5) . . . . ?
C8 O1 Na1 C31 109.1(5) . . . . ?
C8 O1 Na1 C34 155.0(5) . . . . ?
C8 C4 C9 C11 1.1(5) . . . . ?
C8 C4 C13 C12 172.2(3) . . . . ?
C8 C4 C13 C16 54.0(4) . . . . ?
C8 C4 C13 C33 -69.6(4) . . . . ?
C9 C4 C8 O1 -179.4(3) . . . . ?
C9 C4 C8 C14 -0.5(5) . . . . ?
C9 C4 C13 C12 -7.7(4) . . . . ?
C9 C4 C13 C16 -126.0(3) . . . . ?
C9 C4 C13 C33 110.5(3) . . . . ?
C11 C10 C14 C8 0.6(5) . . . . ?
C12 C13 C16 C25 -79.7(4) . . . . ?
C12 C13 C16 C30 96.0(4) . . . . ?
C12 C13 C33 C15 128.8(3) . . . . ?
C12 C13 C33 C18 -46.0(4) . . . . ?
C12 C19 C23 C26 1.6(6) . . . . ?
C12 C21 C38 C26 1.3(6) . . . . ?
C13 C4 C8 O1 0.7(5) . . . . ?
C13 C4 C8 C14 179.6(3) . . . . ?
C13 C4 C9 C11 -179.0(3) . . . . ?
C13 C12 C19 C23 -178.5(3) . . . . ?
C13 C12 C21 C38 177.0(3) . . . . ?
C13 C16 C25 C27 173.3(4) . . . . ?
C13 C16 C30 C22 -173.1(4) . . . . ?
C14 C10 C11 C9 0.0(5) . . . . ?
C14 C10 C11 C17 -179.4(3) . . . . ?
C15 C20 C32 C28 0.4(6) . . . . ?
C16 C13 C33 C15 -113.0(4) . . . . ?
C16 C13 C33 C18 72.3(4) . . . . ?
C16 C25 C27 C41 1.3(7) . . . . ?
C18 C28 C32 C20 -0.7(6) . . . . ?
C19 C12 C13 C4 77.4(4) . . . . ?
C19 C12 C13 C16 -164.5(3) . . . . ?
C19 C12 C13 C33 -43.7(4) . . . . ?
C19 C12 C21 C38 -1.6(5) . . . . ?
C19 C23 C26 C38 -1.9(6) . . . . ?
C20 C15 C33 C13 -176.0(3) . . . . ?
C20 C15 C33 C18 -1.0(5) . . . . ?
C21 C12 C13 C4 -101.2(4) . . . . ?
C21 C12 C13 C16 16.9(4) . . . . ?
C21 C12 C13 C33 137.7(3) . . . . ?
C21 C12 C19 C23 0.2(5) . . . . ?
C23 C26 C38 C21 0.5(6) . . . . ?
C24 O5 C29 C35 -179.2(3) . . . . ?
C24 O5 Na1 O1 37.5(3) . . . . ?
C24 O5 Na1 O2 -28.3(2) . . . . ?
C24 O5 Na1 O3 -83.0(2) . . . . ?
C24 O5 Na1 O6 -155.6(2) . . . . ?
C24 O5 Na1 O7 150.4(3) . . . . ?
C24 O5 Na1 C31 -54.8(3) . . . . ?
C24 O5 Na1 C34 -101.9(3) . . . . ?
C25 C16 C30 C22 2.8(6) . . . . ?
C25 C27 C41 C22 0.2(7) . . . . ?
C28 C18 C33 C13 175.8(3) . . . . ?
C28 C18 C33 C15 0.8(5) . . . . ?
C29 O5 C24 C39 -171.3(3) . . . . ?
C29 O5 Na1 O1 -93.8(3) . . . . ?
C29 O5 Na1 O2 -159.6(2) . . . . ?
C29 O5 Na1 O3 145.7(2) . . . . ?
C29 O5 Na1 O6 73.1(2) . . . . ?
C29 O5 Na1 O7 19.2(2) . . . . ?
C29 O5 Na1 C31 174.0(2) . . . . ?
C29 O5 Na1 C34 126.8(2) . . . . ?
C30 C16 C25 C27 -2.8(6) . . . . ?
C30 C22 C41 C27 -0.1(7) . . . . ?
C31 O3 C34 C37 170.9(3) . . . . ?
C31 O3 C34 Na1 104.9(3) . . . . ?
C31 O3 Na1 O1 -52.5(2) . . . . ?
C31 O3 Na1 O2 44.8(2) . . . . ?
C31 O3 Na1 O5 99.2(2) . . . . ?
C31 O3 Na1 O6 -153.8(2) . . . . ?
C31 O3 Na1 O7 172.0(2) . . . . ?
C31 O3 Na1 C34 -115.6(3) . . . . ?
C33 C13 C16 C25 163.0(3) . . . . ?
C33 C13 C16 C30 -21.2(5) . . . . ?
C33 C15 C20 C32 0.5(5) . . . . ?
C33 C18 C28 C32 0.1(6) . . . . ?
C34 O3 C31 C36 -177.6(3) . . . . ?
C34 O3 C31 Na1 -105.6(3) . . . . ?
C34 O3 Na1 O1 63.0(2) . . . . ?
C34 O3 Na1 O2 160.4(2) . . . . ?
C34 O3 Na1 O5 -145.2(2) . . . . ?
C34 O3 Na1 O6 -38.2(2) . . . . ?
C34 O3 Na1 O7 -72.5(2) . . . . ?
C34 O3 Na1 C31 115.6(3) . . . . ?
C35 O7 C42 C40 84.0(4) . . . . ?
C35 O7 Na1 O1 158.1(2) . . . . ?
C35 O7 Na1 O2 16.3(3) . . . . ?
C35 O7 Na1 O3 -77.4(3) . . . . ?
C35 O7 Na1 O5 14.7(2) . . . . ?
C35 O7 Na1 O6 -111.5(3) . . . . ?
C35 O7 Na1 C31 -68.4(4) . . . . ?
C35 O7 Na1 C34 -106.4(3) . . . . ?
C36 O2 C39 C24 166.5(3) . . . . ?
C36 O2 Na1 O1 73.0(2) . . . . ?
C36 O2 Na1 O3 -16.0(2) . . . . ?
C36 O2 Na1 O5 -137.3(2) . . . . ?
C36 O2 Na1 O6 -39.4(3) . . . . ?
C36 O2 Na1 O7 -138.9(2) . . . . ?
C36 O2 Na1 C31 8.9(2) . . . . ?
C36 O2 Na1 C34 -7.3(2) . . . . ?
C36 C31 Na1 O1 -121.0(2) . . . . ?
C36 C31 Na1 O2 -7.83(18) . . . . ?
C36 C31 Na1 O3 113.9(3) . . . . ?
C36 C31 Na1 O5 24.6(2) . . . . ?
C36 C31 Na1 O6 138.2(2) . . . . ?
C36 C31 Na1 O7 98.5(4) . . . . ?
C36 C31 Na1 C34 149.0(3) . . . . ?
C37 O6 C40 C42 174.8(4) . . . . ?
C37 O6 Na1 O1 -80.6(3) . . . . ?
C37 O6 Na1 O2 30.2(3) . . . . ?
C37 O6 Na1 O3 7.2(2) . . . . ?
C37 O6 Na1 O5 106.7(3) . . . . ?
C37 O6 Na1 O7 159.4(3) . . . . ?
C37 O6 Na1 C31 -4.4(3) . . . . ?
C37 O6 Na1 C34 -14.6(2) . . . . ?
C37 C34 Na1 O1 126.9(2) . . . . ?
C37 C34 Na1 O2 -135.8(2) . . . . ?
C37 C34 Na1 O3 -117.8(3) . . . . ?
C37 C34 Na1 O5 -74.4(3) . . . . ?
C37 C34 Na1 O6 12.4(2) . . . . ?
C37 C34 Na1 O7 6.1(3) . . . . ?
C37 C34 Na1 C31 -153.2(3) . . . . ?
C39 O2 C36 C31 -149.1(3) . . . . ?
C39 O2 Na1 O1 -153.8(2) . . . . ?
C39 O2 Na1 O3 117.1(2) . . . . ?
C39 O2 Na1 O5 -4.1(2) . . . . ?
C39 O2 Na1 O6 93.8(2) . . . . ?
C39 O2 Na1 O7 -5.8(3) . . . . ?
C39 O2 Na1 C31 142.1(3) . . . . ?
C39 O2 Na1 C34 125.9(2) . . . . ?
C40 O6 C37 C34 173.7(4) . . . . ?
C40 O6 Na1 O1 131.3(3) . . . . ?
C40 O6 Na1 O2 -117.9(3) . . . . ?
C40 O6 Na1 O3 -140.9(3) . . . . ?
C40 O6 Na1 O5 -41.4(3) . . . . ?
C40 O6 Na1 O7 11.3(3) . . . . ?
C40 O6 Na1 C31 -152.6(3) . . . . ?
C40 O6 Na1 C34 -162.7(3) . . . . ?
C41 C22 C30 C16 -1.4(6) . . . . ?
C42 O7 C35 C29 -170.8(3) . . . . ?
C42 O7 Na1 O1 -72.6(3) . . . . ?
C42 O7 Na1 O2 145.6(2) . . . . ?
C42 O7 Na1 O3 51.9(3) . . . . ?
C42 O7 Na1 O5 144.0(3) . . . . ?
C42 O7 Na1 O6 17.8(2) . . . . ?
C42 O7 Na1 C31 60.9(4) . . . . ?
C42 O7 Na1 C34 22.9(3) . . . . ?
Na1 O1 C8 C4 125.8(4) . . . . ?
Na1 O1 C8 C14 -53.0(6) . . . . ?
Na1 O2 C36 C31 -14.9(3) . . . . ?
Na1 O2 C39 C24 33.8(3) . . . . ?
Na1 O3 C31 C36 -72.0(3) . . . . ?
Na1 O3 C34 C37 65.9(3) . . . . ?
Na1 O5 C24 C39 57.0(3) . . . . ?
Na1 O5 C29 C35 -48.7(3) . . . . ?
Na1 O6 C37 C34 24.3(4) . . . . ?
Na1 O6 C40 C42 -36.6(5) . . . . ?
Na1 O7 C35 C29 -44.5(4) . . . . ?
Na1 O7 C42 C40 -44.8(4) . . . . ?
Na1 C31 C36 O2 11.2(3) . . . . ?
Na1 C34 C37 O6 -16.3(3) . . . . ?

_olex2_date_sample_data_collection 2014-12-11
_olex2_submission_special_instructions 'No special instructions were received'
