# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_4a
_database_code_depnum_ccdc_archive 'CCDC 1923025'
loop_
_audit_author_name
_audit_author_address
'Laure Guenee' 'university of Geneva'
_audit_update_record             
;
2019-06-14 deposited with the CCDC.	2019-06-26 downloaded from the CCDC.
;
_audit_creation_date             2019-06-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H38 N2 O8'
_chemical_formula_sum            'C30 H38 N2 O8'
_chemical_formula_weight         554.62
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C30 H38 N2 O8'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_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_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.6634(5)
_cell_length_b                   8.6515(2)
_cell_length_c                   9.4505(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.296(3)
_cell_angle_gamma                90
_cell_volume                     1420.93(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5821
_cell_measurement_temperature    180.00(14)
_cell_measurement_theta_max      73.7100
_cell_measurement_theta_min      5.0610
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.774
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_correction_T_min  0.834
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.2707
_exptl_crystal_size_mid          0.1869
_exptl_crystal_size_min          0.0762
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_av_unetI/netI     0.0148
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10598
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         73.692
_diffrn_reflns_theta_min         5.090
_diffrn_ambient_temperature      180.00(14)
_diffrn_detector_area_resol_mean 10.4679
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -124.00  -91.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -37.5615  -87.0000 -124.0000 33

#__ type_ start__ end____ width___ exp.time_
  2 omega  -18.00   40.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -37.5615   37.0000  120.0000 58

#__ type_ start__ end____ width___ exp.time_
  3 omega  -26.00    9.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -37.5615   35.0000  178.0000 35

#__ type_ start__ end____ width___ exp.time_
  4 omega  -48.00   -6.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -37.5615  -57.0000 -120.0000 42

#__ type_ start__ end____ width___ exp.time_
  5 omega -119.00   -4.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -37.5615  -77.0000    0.0000 115

#__ type_ start__ end____ width___ exp.time_
  6 omega   55.00   80.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       37.5615  -99.0000 -150.0000 25

#__ type_ start__ end____ width___ exp.time_
  7 omega   58.00  121.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       37.5615  178.0000  -60.0000 63

#__ type_ start__ end____ width___ exp.time_
  8 omega    4.00   82.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       37.5615  -99.0000   60.0000 78

#__ type_ start__ end____ width___ exp.time_
  9 omega  100.00  177.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.3999  111.0000 -180.0000 77

#__ type_ start__ end____ width___ exp.time_
 10 omega   75.00  100.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.3999   77.0000 -150.0000 25

#__ type_ start__ end____ width___ exp.time_
 11 omega  103.00  178.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.3999  111.0000   90.0000 75

#__ type_ start__ end____ width___ exp.time_
 12 omega   74.00  100.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.3999   77.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
 13 omega  112.00  176.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.3999   77.0000 -120.0000 64

#__ type_ start__ end____ width___ exp.time_
 14 omega   78.00  103.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.3999   61.0000  -30.0000 25

#__ type_ start__ end____ width___ exp.time_
 15 omega   55.00   87.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.3999  -30.0000  150.0000 32

#__ type_ start__ end____ width___ exp.time_
 16 omega   77.00  103.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.3999   61.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 17 omega  124.00  174.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.3999   77.0000  -60.0000 50

#__ type_ start__ end____ width___ exp.time_
 18 omega   77.00  107.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.3999   61.0000 -120.0000 30

#__ type_ start__ end____ width___ exp.time_
 19 omega   77.00  110.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.3999   61.0000  -60.0000 33

#__ type_ start__ end____ width___ exp.time_
 20 omega  100.00  159.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.3999  111.0000   60.0000 59

#__ type_ start__ end____ width___ exp.time_
 21 omega   78.00  103.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.3999   61.0000  -90.0000 25

#__ type_ start__ end____ width___ exp.time_
 22 omega  116.00  171.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.3999   77.0000  -90.0000 55

#__ type_ start__ end____ width___ exp.time_
 23 omega   74.00  106.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.3999   30.0000    0.0000 32

#__ type_ start__ end____ width___ exp.time_
 24 omega  135.00  177.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.3999   77.0000 -150.0000 42

#__ type_ start__ end____ width___ exp.time_
 25 omega   79.00  105.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.3999   45.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 26 omega   80.00  107.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.3999   45.0000  -30.0000 27

#__ type_ start__ end____ width___ exp.time_
 27 omega   83.00  112.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.3999   45.0000  -90.0000 29

#__ type_ start__ end____ width___ exp.time_
 28 omega   74.00  126.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.3999   77.0000  -30.0000 52

#__ type_ start__ end____ width___ exp.time_
 29 omega  148.00  174.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.3999   77.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
 30 omega   79.00  108.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.3999   45.0000 -120.0000 29

#__ type_ start__ end____ width___ exp.time_
 31 omega   74.00  101.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.3999   77.0000  -90.0000 27

#__ type_ start__ end____ width___ exp.time_
 32 omega   74.00  100.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.3999   77.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 33 omega  131.00  172.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.3999   30.0000    0.0000 41

#__ type_ start__ end____ width___ exp.time_
 34 omega   34.00   85.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.3999 -111.0000  -60.0000 51
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0335309000
_diffrn_orient_matrix_UB_12      0.0120100000
_diffrn_orient_matrix_UB_13      -0.1392333000
_diffrn_orient_matrix_UB_21      -0.0725972000
_diffrn_orient_matrix_UB_22      -0.0783041000
_diffrn_orient_matrix_UB_23      -0.0842985000
_diffrn_orient_matrix_UB_31      -0.0382451000
_diffrn_orient_matrix_UB_32      0.1595302000
_diffrn_orient_matrix_UB_33      -0.0307940000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2597
_reflns_number_total             2838
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.29
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2015)'
_refine_diff_density_max         0.211
_refine_diff_density_min         -0.185
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         2838
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0334
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0480P)²+0.3240P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0907
_refine_special_details          ?
_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:
 C7(H7A,H7B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2), C3(H3), C4(H4), C5(H5)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   mixed
_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_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
O1 O 0.19693(4) 0.63417(10) 0.24344(8) 0.0338(2) Uani 1 1 d . . . . .
O2 O 0.42188(4) 0.49614(9) 0.17034(9) 0.0326(2) Uani 1 1 d . . . . .
O3 O 0.58735(5) 0.52872(9) 0.23482(10) 0.0377(2) Uani 1 1 d . . . . .
O4 O 0.68517(4) 0.39551(8) 0.02850(8) 0.02715(18) Uani 1 1 d . . . . .
N1 N 0.18272(5) 0.71939(11) 0.01500(10) 0.0298(2) Uani 1 1 d . . . . .
H1 H 0.2031(8) 0.7283(17) -0.0615(17) 0.042(4) Uiso 1 1 d . . . . .
C1 C 0.15002(7) 1.06376(15) 0.03431(12) 0.0361(3) Uani 1 1 d . . . . .
H1A H 0.1782 1.0439 -0.0404 0.043 Uiso 1 1 calc R . . . .
C2 C 0.14944(8) 1.21121(15) 0.09088(14) 0.0423(3) Uani 1 1 d . . . . .
H2 H 0.1771 1.2918 0.0544 0.051 Uiso 1 1 calc R . . . .
C3 C 0.10904(8) 1.24210(15) 0.19986(14) 0.0427(3) Uani 1 1 d . . . . .
H3 H 0.1083 1.3436 0.2379 0.051 Uiso 1 1 calc R . . . .
C4 C 0.06974(8) 1.12406(16) 0.25304(14) 0.0427(3) Uani 1 1 d . . . . .
H4 H 0.0426 1.1440 0.3292 0.051 Uiso 1 1 calc R . . . .
C5 C 0.06970(7) 0.97633(15) 0.19580(13) 0.0358(3) Uani 1 1 d . . . . .
H5 H 0.0419 0.8961 0.2324 0.043 Uiso 1 1 calc R . . . .
C6 C 0.10976(6) 0.94459(13) 0.08577(11) 0.0288(2) Uani 1 1 d . . . . .
C7 C 0.10726(6) 0.78569(14) 0.01832(13) 0.0343(3) Uani 1 1 d . . . . .
H7A H 0.0787 0.7152 0.0725 0.041 Uiso 1 1 calc R . . . .
H7B H 0.0783 0.7922 -0.0814 0.041 Uiso 1 1 calc R . . . .
C8 C 0.22269(6) 0.64746(12) 0.13020(11) 0.0253(2) Uani 1 1 d . . . . .
C9 C 0.29887(6) 0.58711(11) 0.10963(11) 0.0247(2) Uani 1 1 d . . . . .
C10 C 0.35377(6) 0.52824(12) 0.21307(12) 0.0271(2) Uani 1 1 d . . . . .
C11 C 0.34768(7) 0.50515(15) 0.36735(13) 0.0379(3) Uani 1 1 d . . . . .
H11A H 0.3539 0.3952 0.3916 0.057 Uiso 1 1 calc GR . . . .
H11B H 0.2971 0.5403 0.3831 0.057 Uiso 1 1 calc GR . . . .
H11C H 0.3880 0.5648 0.4285 0.057 Uiso 1 1 calc GR . . . .
C12 C 0.47441(7) 0.38928(15) 0.25279(17) 0.0443(3) Uani 1 1 d . . . . .
H12A H 0.4518 0.2843 0.2465 0.053 Uiso 1 1 calc R . . . .
H12B H 0.4851 0.4209 0.3551 0.053 Uiso 1 1 calc R . . . .
C13 C 0.54747(7) 0.38949(14) 0.19259(15) 0.0387(3) Uani 1 1 d . . . . .
H13A H 0.5797 0.2996 0.2297 0.046 Uiso 1 1 calc R . . . .
H13B H 0.5356 0.3824 0.0864 0.046 Uiso 1 1 calc R . . . .
C14 C 0.66844(7) 0.52077(15) 0.24912(12) 0.0351(3) Uani 1 1 d . . . . .
H14A H 0.6861 0.4206 0.2940 0.042 Uiso 1 1 calc R . . . .
H14B H 0.6914 0.6037 0.3153 0.042 Uiso 1 1 calc R . . . .
C15 C 0.69825(7) 0.53617(14) 0.11029(12) 0.0340(3) Uani 1 1 d . . . . .
H15A H 0.6718 0.6230 0.0535 0.041 Uiso 1 1 calc R . . . .
H15B H 0.7540 0.5592 0.1311 0.041 Uiso 1 1 calc R . . . .


_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 1.2409(12) . ?
O2 C10 1.3641(13) . ?
O2 C12 1.4369(14) . ?
O3 C13 1.4163(15) . ?
O3 C14 1.4162(14) . ?
O4 C9 1.3919(12) 3_665 ?
O4 C15 1.4380(13) . ?
N1 H1 0.867(15) . ?
N1 C7 1.4566(14) . ?
N1 C8 1.3402(14) . ?
C1 H1A 0.9500 . ?
C1 C2 1.3839(19) . ?
C1 C6 1.3888(17) . ?
C2 H2 0.9500 . ?
C2 C3 1.3799(19) . ?
C3 H3 0.9500 . ?
C3 C4 1.379(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.3878(18) . ?
C5 H5 0.9500 . ?
C5 C6 1.3858(16) . ?
C6 C7 1.5126(16) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.4881(14) . ?
C9 O4 1.3920(12) 3_665 ?
C9 C10 1.3478(15) . ?
C10 C11 1.4945(15) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.5005(17) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.5044(16) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?

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
C10 O2 C12 119.25(9) . . ?
C14 O3 C13 115.41(9) . . ?
C9 O4 C15 111.88(8) 3_665 . ?
C7 N1 H1 120.1(10) . . ?
C8 N1 H1 118.8(10) . . ?
C8 N1 C7 121.11(9) . . ?
C2 C1 H1A 119.7 . . ?
C2 C1 C6 120.62(11) . . ?
C6 C1 H1A 119.7 . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.49(12) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.32(12) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.34(11) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.68(12) . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C7 120.35(10) . . ?
C5 C6 C1 118.54(11) . . ?
C5 C6 C7 121.06(11) . . ?
N1 C7 C6 114.14(9) . . ?
N1 C7 H7A 108.7 . . ?
N1 C7 H7B 108.7 . . ?
C6 C7 H7A 108.7 . . ?
C6 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
O1 C8 N1 121.49(9) . . ?
O1 C8 C9 124.04(10) . . ?
N1 C8 C9 114.47(9) . . ?
O4 C9 C8 115.09(9) 3_665 . ?
C10 C9 O4 118.75(9) . 3_665 ?
C10 C9 C8 126.02(9) . . ?
O2 C10 C11 118.87(10) . . ?
C9 C10 O2 114.86(9) . . ?
C9 C10 C11 126.17(10) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O2 C12 H12A 110.1 . . ?
O2 C12 H12B 110.1 . . ?
O2 C12 C13 108.03(10) . . ?
H12A C12 H12B 108.4 . . ?
C13 C12 H12A 110.1 . . ?
C13 C12 H12B 110.1 . . ?
O3 C13 C12 108.20(10) . . ?
O3 C13 H13A 110.1 . . ?
O3 C13 H13B 110.1 . . ?
C12 C13 H13A 110.1 . . ?
C12 C13 H13B 110.1 . . ?
H13A C13 H13B 108.4 . . ?
O3 C14 H14A 108.6 . . ?
O3 C14 H14B 108.6 . . ?
O3 C14 C15 114.72(10) . . ?
H14A C14 H14B 107.6 . . ?
C15 C14 H14A 108.6 . . ?
C15 C14 H14B 108.6 . . ?
O4 C15 C14 110.25(9) . . ?
O4 C15 H15A 109.6 . . ?
O4 C15 H15B 109.6 . . ?
C14 C15 H15A 109.6 . . ?
C14 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O1 0.867(15) 2.180(16) 2.9129(12) 142.0(13) 4_575

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2 -1 0 0.0396 -2.0005 -0.9977 -0.0000 -0.0791 0.2234 -0.0827
2 1 0 0.0366 2.0005 0.9977 0.0000 0.0791 -0.2234 0.0827
1 0 0 0.0756 1.0003 -0.0019 0.0003 0.0335 -0.0725 -0.0386
-1 0 0 0.0756 -1.0003 0.0019 -0.0003 -0.0335 0.0725 0.0386
1 0 -2 0.1280 1.0020 -0.0013 -1.9985 0.3118 0.0958 0.0230
-1 0 2 0.1280 -1.0020 0.0013 1.9985 -0.3118 -0.0958 -0.0230
-1 2 0 0.0703 -1.0005 2.0051 -0.0015 -0.0093 -0.0842 0.3582
1 -2 0 0.0763 1.0005 -2.0051 0.0015 0.0093 0.0842 -0.3582

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Na-SSSS-3n-BArF
_database_code_depnum_ccdc_archive 'CCDC 1923027'
loop_
_audit_author_name
_audit_author_address
'Laure Guenee' 'university of Geneva'
_audit_update_record             
;
2019-06-14 deposited with the CCDC.	2019-06-26 downloaded from the CCDC.
;
_audit_creation_date             2018-04-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H46 N2 Na O8, C32 H12 B F24'
_chemical_formula_sum            'C72 H58 B F24 N2 Na O8'
_chemical_formula_weight         1569.00
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C72 H58 B F24 N2 Na O8'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   18.8583(7)
_cell_length_b                   19.3929(5)
_cell_length_c                   19.5642(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7155.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8184
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      73.7440
_cell_measurement_theta_min      3.1610
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.254
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_correction_T_min  0.772
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43d (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3200
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 1 0.0426
-1 0 -1 0.0426
0 -1 0 0.1754
-1 0 2 0.0527
1 0 -2 0.0457
1 1 1 0.0697

_exptl_crystal_size_max          0.358
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.085
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9977 -0.0084 0.9993 -0.1121 0.0142 -0.0084
-0.9977 0.0084 -0.9993 0.1121 -0.0142 0.0084
-0.0018 -0.9985 -0.0042 -0.0049 0.0099 0.0785
-0.9983 -0.0057 1.9967 -0.0725 -0.1609 0.0157
0.9983 0.0057 -1.9967 0.0725 0.1609 -0.0157
0.9994 0.9901 1.0035 -0.1072 0.0043 -0.0869

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_unetI/netI     0.0604
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18332
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         73.620
_diffrn_reflns_theta_min         3.209
_diffrn_ambient_temperature      180.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4679
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -60.00  42.00   1.00    4.00    --  -37.69  38.00 -60.00  102
  2  ω     25.00  52.00   1.00    4.00    --   37.69  38.00-180.00   27
  3  ω     22.00  79.00   1.00    4.00    --   37.69 -99.00-120.00   57
  4  ω     36.00 146.00   1.00   16.00    --  110.40 -30.00-120.00  110
  5  ω    103.00 175.00   1.00   16.00    --  110.40 111.00-180.00   72
  6  ω     31.00 114.00   1.00   16.00    --  110.40-111.00 150.00   83
  7  ω    125.00 172.00   1.00   16.00    --  110.40 111.00-150.00   47
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0506252000
_diffrn_orient_matrix_UB_12      0.0052832000
_diffrn_orient_matrix_UB_13      -0.0615966000
_diffrn_orient_matrix_UB_21      0.0632189000
_diffrn_orient_matrix_UB_22      -0.0098075000
_diffrn_orient_matrix_UB_23      -0.0489894000
_diffrn_orient_matrix_UB_31      -0.0111503000
_diffrn_orient_matrix_UB_32      -0.0785661000
_diffrn_orient_matrix_UB_33      0.0020436000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.833
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.979
_reflns_number_gt                9600
_reflns_number_total             12202
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.29
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43d (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43d (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43d (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2015)'
_refine_diff_density_max         0.906
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.19(19)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     961
_refine_ls_number_reflns         12202
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0823
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1298P)²+4.7363P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2183
_refine_ls_wR_factor_ref         0.2426
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 1.19(19)
 -0.19(19)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
Uiso(F4B) = Uiso(F4A)
Uiso(F5B) = Uiso(F5A)
Uiso(F6A) = Uiso(F6B)
Uiso(F21A) = Uiso(F21B)
Uiso(F20A) = Uiso(F20B)
Uiso(F19A) = Uiso(F19B)
Uiso(F14B) = Uiso(F14A)
Uiso(F13B) = Uiso(F13A)
Uiso(F15B) = Uiso(F15A)
4. Others
 Sof(F4B)=Sof(F5B)=Sof(F6B)=1-FVAR(1)
 Sof(F4A)=Sof(F5A)=Sof(F6A)=FVAR(1)
 Sof(F19B)=Sof(F20B)=Sof(F21B)=1-FVAR(2)
 Sof(F19A)=Sof(F20A)=Sof(F21A)=FVAR(2)
 Sof(F13B)=Sof(F14B)=Sof(F15B)=1-FVAR(3)
 Sof(F13A)=Sof(F14A)=Sof(F15A)=FVAR(3)
5.a Ternary CH refined with riding coordinates:
 C1(H1), C11(H11), C24(H24), C39(H39)
5.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C8(H8A,H8B), C9(H9A,H9B), C15(H15A,H15B), C16(H16A,
 H16B), C18(H18A,H18B), C19(H19A,H19B)
5.c Aromatic/amide H refined with riding coordinates:
 N23(H23), N38(H38), C27(H27), C28(H28), C29(H29), C31(H31), C32(H32),
 C33(H33), C34(H34), C42(H42), C43(H43), C44(H44), C46(H46), C47(H47), C48(H48),
  C49(H49), C52(H52), C54(H54), C56(H56), C60(H60), C62(H62), C64(H64),
 C68(H68), C70(H70), C72(H72), C76(H76), C78(H78), C80(H80)
5.d X=CH2 refined with riding coordinates:
 C3(H3A,H3B), C13(H13A,H13B)
5.e Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C40(H40A,H40B,H40C)
;
_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_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
Na1 Na 0.58298(14) 0.50702(12) 0.63016(15) 0.0509(6) Uani 1 1 d . . . . .
O4 O 0.5998(2) 0.3806(2) 0.6295(3) 0.0499(11) Uani 1 1 d . . . . .
O7 O 0.7040(3) 0.4712(2) 0.6626(3) 0.0520(11) Uani 1 1 d . . . . .
O10 O 0.6368(2) 0.5781(2) 0.7252(3) 0.0521(12) Uani 1 1 d . . . . .
O14 O 0.6117(5) 0.6239(3) 0.5996(3) 0.083(2) Uani 1 1 d . . . . .
O17 O 0.5276(4) 0.5448(3) 0.5208(3) 0.0687(15) Uani 1 1 d . . . . .
O20 O 0.4707(3) 0.4428(2) 0.6045(3) 0.0523(11) Uani 1 1 d . . . . .
O21 O 0.5012(3) 0.5659(2) 0.6989(3) 0.0509(11) Uani 1 1 d . . . . .
O37 O 0.4729(3) 0.3062(2) 0.7251(3) 0.0559(12) Uani 1 1 d . . . . .
N23 N 0.4786(3) 0.6708(3) 0.7443(3) 0.0487(13) Uani 1 1 d . . . . .
H23 H 0.4962 0.7087 0.7623 0.058 Uiso 1 1 calc R . . . .
N38 N 0.4713(3) 0.4224(3) 0.7363(3) 0.0470(12) Uani 1 1 d . . . . .
H38 H 0.4635 0.4620 0.7156 0.056 Uiso 1 1 calc R . . . .
C1 C 0.4768(4) 0.3717(3) 0.6234(4) 0.0491(15) Uani 1 1 d . . . . .
H1 H 0.4370 0.3451 0.6022 0.059 Uiso 1 1 calc R . . . .
C2 C 0.5469(4) 0.3439(3) 0.5972(4) 0.0510(15) Uani 1 1 d . . . . .
C3 C 0.5555(5) 0.2946(4) 0.5521(5) 0.069(2) Uani 1 1 d . . . . .
H3A H 0.6019 0.2812 0.5387 0.083 Uiso 1 1 calc R . . . .
H3B H 0.5154 0.2723 0.5327 0.083 Uiso 1 1 calc R . . . .
C5 C 0.6718(4) 0.3639(3) 0.6119(4) 0.0511(15) Uani 1 1 d . . . . .
H5A H 0.6836 0.3811 0.5656 0.061 Uiso 1 1 calc R . . . .
H5B H 0.6795 0.3134 0.6132 0.061 Uiso 1 1 calc R . . . .
C6 C 0.7159(4) 0.3994(3) 0.6649(4) 0.0516(16) Uani 1 1 d . . . . .
H6A H 0.7035 0.3815 0.7108 0.062 Uiso 1 1 calc R . . . .
H6B H 0.7667 0.3897 0.6566 0.062 Uiso 1 1 calc R . . . .
C8 C 0.7362(4) 0.5075(4) 0.7185(5) 0.0607(19) Uani 1 1 d . . . . .
H8A H 0.7885 0.5052 0.7145 0.073 Uiso 1 1 calc R . . . .
H8B H 0.7222 0.4859 0.7623 0.073 Uiso 1 1 calc R . . . .
C9 C 0.7125(4) 0.5811(4) 0.7171(6) 0.062(2) Uani 1 1 d . . . . .
H9A H 0.7345 0.6075 0.7548 0.074 Uiso 1 1 calc R . . . .
H9B H 0.7252 0.6031 0.6731 0.074 Uiso 1 1 calc R . . . .
C11 C 0.6010(4) 0.6417(3) 0.7170(4) 0.0497(15) Uani 1 1 d . . . . .
H11 H 0.6141 0.6747 0.7542 0.060 Uiso 1 1 calc R . . . .
C12 C 0.6141(4) 0.6731(4) 0.6473(5) 0.0590(19) Uani 1 1 d . . . . .
C13 C 0.6298(6) 0.7394(4) 0.6382(6) 0.079(3) Uani 1 1 d . . . . .
H13A H 0.6408 0.7561 0.5938 0.095 Uiso 1 1 calc R . . . .
H13B H 0.6299 0.7700 0.6761 0.095 Uiso 1 1 calc R . . . .
C15 C 0.6058(10) 0.6405(5) 0.5290(6) 0.103(4) Uani 1 1 d . . . . .
H15A H 0.6108 0.6908 0.5222 0.124 Uiso 1 1 calc R . . . .
H15B H 0.6434 0.6169 0.5026 0.124 Uiso 1 1 calc R . . . .
C16 C 0.5378(8) 0.6181(5) 0.5069(6) 0.096(4) Uani 1 1 d . . . . .
H16A H 0.5328 0.6266 0.4573 0.116 Uiso 1 1 calc R . . . .
H16B H 0.5007 0.6450 0.5309 0.116 Uiso 1 1 calc R . . . .
C18 C 0.4545(6) 0.5283(5) 0.5194(5) 0.082(3) Uani 1 1 d . . . . .
H18A H 0.4346 0.5382 0.4736 0.098 Uiso 1 1 calc R . . . .
H18B H 0.4286 0.5566 0.5534 0.098 Uiso 1 1 calc R . . . .
C19 C 0.4463(5) 0.4537(5) 0.5358(5) 0.070(2) Uani 1 1 d . . . . .
H19A H 0.3959 0.4399 0.5317 0.084 Uiso 1 1 calc R . . . .
H19B H 0.4744 0.4255 0.5035 0.084 Uiso 1 1 calc R . . . .
C22 C 0.5218(4) 0.6230(3) 0.7206(4) 0.0459(14) Uani 1 1 d . . . . .
C24 C 0.4016(3) 0.6614(3) 0.7411(4) 0.0477(15) Uani 1 1 d . . . . .
H24 H 0.3895 0.6145 0.7591 0.057 Uiso 1 1 calc R . . . .
C25 C 0.3669(4) 0.7156(4) 0.7866(5) 0.0563(18) Uani 1 1 d . . . . .
H25A H 0.3850 0.7111 0.8334 0.085 Uiso 1 1 calc GR . . . .
H25B H 0.3154 0.7089 0.7867 0.085 Uiso 1 1 calc GR . . . .
H25C H 0.3780 0.7617 0.7691 0.085 Uiso 1 1 calc GR . . . .
C26 C 0.3753(3) 0.6670(3) 0.6676(4) 0.0482(15) Uani 1 1 d . . . . .
C27 C 0.3971(4) 0.7216(4) 0.6278(5) 0.0603(19) Uani 1 1 d . . . . .
H27 H 0.4300 0.7535 0.6465 0.072 Uiso 1 1 calc R . . . .
C28 C 0.3731(5) 0.7320(5) 0.5612(5) 0.071(2) Uani 1 1 d . . . . .
H28 H 0.3884 0.7710 0.5357 0.085 Uiso 1 1 calc R . . . .
C29 C 0.3272(5) 0.6853(4) 0.5330(5) 0.066(2) Uani 1 1 d . . . . .
H29 H 0.3113 0.6915 0.4873 0.079 Uiso 1 1 calc R . . . .
C30 C 0.3031(4) 0.6283(4) 0.5709(4) 0.0546(16) Uani 1 1 d . . . . .
C31 C 0.2581(5) 0.5787(4) 0.5413(5) 0.067(2) Uani 1 1 d . . . . .
H31 H 0.2428 0.5852 0.4955 0.080 Uiso 1 1 calc R . . . .
C32 C 0.2353(5) 0.5215(5) 0.5759(5) 0.072(2) Uani 1 1 d . . . . .
H32 H 0.2057 0.4883 0.5544 0.086 Uiso 1 1 calc R . . . .
C33 C 0.2575(5) 0.5134(4) 0.6450(5) 0.067(2) Uani 1 1 d . . . . .
H33 H 0.2408 0.4750 0.6706 0.080 Uiso 1 1 calc R . . . .
C34 C 0.3018(4) 0.5590(3) 0.6751(4) 0.0564(17) Uani 1 1 d . . . . .
H34 H 0.3166 0.5513 0.7209 0.068 Uiso 1 1 calc R . . . .
C35 C 0.3267(4) 0.6183(3) 0.6400(4) 0.0483(14) Uani 1 1 d . . . . .
C36 C 0.4729(3) 0.3646(3) 0.7006(4) 0.0455(14) Uani 1 1 d . . . . .
C39 C 0.4825(4) 0.4208(3) 0.8116(4) 0.0505(15) Uani 1 1 d . . . . .
H39 H 0.4617 0.3766 0.8286 0.061 Uiso 1 1 calc R . . . .
C40 C 0.5617(5) 0.4175(5) 0.8251(5) 0.069(2) Uani 1 1 d . . . . .
H40A H 0.5818 0.3772 0.8020 0.103 Uiso 1 1 calc GR . . . .
H40B H 0.5701 0.4139 0.8744 0.103 Uiso 1 1 calc GR . . . .
H40C H 0.5843 0.4594 0.8076 0.103 Uiso 1 1 calc GR . . . .
C41 C 0.4432(4) 0.4788(3) 0.8468(4) 0.0527(16) Uani 1 1 d . . . . .
C42 C 0.4780(6) 0.5303(4) 0.8791(5) 0.070(2) Uani 1 1 d . . . . .
H42 H 0.5283 0.5310 0.8777 0.084 Uiso 1 1 calc R . . . .
C43 C 0.4423(7) 0.5830(5) 0.9147(6) 0.084(3) Uani 1 1 d . . . . .
H43 H 0.4686 0.6186 0.9363 0.101 Uiso 1 1 calc R . . . .
C44 C 0.3709(8) 0.5833(5) 0.9183(5) 0.084(3) Uani 1 1 d . . . . .
H44 H 0.3471 0.6186 0.9428 0.101 Uiso 1 1 calc R . . . .
C45 C 0.3307(6) 0.5297(4) 0.8847(5) 0.073(2) Uani 1 1 d . . . . .
C46 C 0.2567(7) 0.5298(6) 0.8885(6) 0.087(3) Uani 1 1 d . . . . .
H46 H 0.2329 0.5654 0.9128 0.104 Uiso 1 1 calc R . . . .
C47 C 0.2191(6) 0.4796(7) 0.8579(6) 0.088(3) Uani 1 1 d . . . . .
H47 H 0.1688 0.4798 0.8608 0.105 Uiso 1 1 calc R . . . .
C48 C 0.2539(5) 0.4264(5) 0.8213(6) 0.077(3) Uani 1 1 d . . . . .
H48 H 0.2270 0.3913 0.7997 0.092 Uiso 1 1 calc R . . . .
C49 C 0.3265(4) 0.4257(4) 0.8172(5) 0.0634(19) Uani 1 1 d . . . . .
H49 H 0.3496 0.3896 0.7930 0.076 Uiso 1 1 calc R . . . .
C50 C 0.3667(4) 0.4770(4) 0.8479(4) 0.0557(17) Uani 1 1 d . . . . .
F1 F 1.1674(4) 0.2330(5) 0.8624(4) 0.138(3) Uani 1 1 d . . . . .
F2 F 1.0833(7) 0.1776(4) 0.8226(5) 0.150(4) Uani 1 1 d . . . . .
F3 F 1.0634(6) 0.2624(5) 0.8843(4) 0.159(5) Uani 1 1 d . . . . .
F4A F 1.2756(9) 0.3184(9) 0.6360(9) 0.107(3) Uiso 0.455(7) 1 d . . P A 1
F5A F 1.2082(8) 0.3476(7) 0.5597(8) 0.085(2) Uiso 0.455(7) 1 d . . P A 1
F6A F 1.2194(8) 0.2407(8) 0.5921(8) 0.090(2) Uiso 0.455(7) 1 d . . P A 1
F4B F 1.2573(8) 0.2563(7) 0.6325(8) 0.107(3) Uiso 0.545(7) 1 d . . P A 2
F5B F 1.2380(7) 0.3551(6) 0.5908(7) 0.085(2) Uiso 0.545(7) 1 d . . P A 2
F6B F 1.1823(7) 0.2597(6) 0.5618(7) 0.090(2) Uiso 0.545(7) 1 d . . P A 2
F7 F 1.1166(7) 0.6903(4) 0.5299(4) 0.163(5) Uani 1 1 d . . . . .
F8 F 1.0103(5) 0.6569(6) 0.5168(4) 0.170(5) Uani 1 1 d . . . . .
F9 F 1.0934(4) 0.5959(3) 0.4863(3) 0.0889(17) Uani 1 1 d . . . . .
F10 F 1.1123(3) 0.6171(2) 0.8417(2) 0.0689(13) Uani 1 1 d . . . . .
F11 F 1.1984(3) 0.6543(3) 0.7826(3) 0.0892(17) Uani 1 1 d . . . . .
F12 F 1.1016(4) 0.7115(2) 0.7852(3) 0.0834(16) Uani 1 1 d . . . . .
F13A F 0.8085(7) 0.5755(6) 0.5562(6) 0.094(2) Uiso 0.570(7) 1 d . . P B 1
F14A F 0.8288(6) 0.5336(6) 0.4573(6) 0.077(2) Uiso 0.570(7) 1 d . . P B 1
F15A F 0.7387(5) 0.4983(5) 0.5100(5) 0.0631(17) Uiso 0.570(7) 1 d . . P B 1
F13B F 0.8491(9) 0.5686(8) 0.5023(8) 0.094(2) Uiso 0.430(7) 1 d . . P B 2
F14B F 0.8196(7) 0.5004(7) 0.4315(7) 0.077(2) Uiso 0.430(7) 1 d . . P B 2
F15B F 0.7503(7) 0.5215(7) 0.5204(7) 0.0631(17) Uiso 0.430(7) 1 d . . P B 2
F16 F 0.8692(4) 0.2580(4) 0.4607(3) 0.106(2) Uani 1 1 d . . . . .
F17 F 0.8035(3) 0.2436(4) 0.5488(5) 0.125(3) Uani 1 1 d . . . . .
F18 F 0.9137(3) 0.2197(2) 0.5533(3) 0.0724(13) Uani 1 1 d . . . . .
F19A F 0.7980(6) 0.6027(5) 0.8789(6) 0.091(2) Uiso 0.628(7) 1 d . . P C 1
F20A F 0.8785(6) 0.5762(5) 0.9471(6) 0.086(2) Uiso 0.628(7) 1 d . . P C 1
F21A F 0.9036(6) 0.6328(5) 0.8570(5) 0.084(2) Uiso 0.628(7) 1 d . . P C 1
F19B F 0.8547(10) 0.6328(9) 0.8350(9) 0.091(2) Uiso 0.372(7) 1 d . . P C 2
F20B F 0.8394(11) 0.5805(9) 0.9388(9) 0.086(2) Uiso 0.372(7) 1 d . . P C 2
F21B F 0.9345(9) 0.6133(8) 0.8915(9) 0.084(2) Uiso 0.372(7) 1 d . . P C 2
F22 F 0.8240(4) 0.2998(3) 0.8951(3) 0.099(2) Uani 1 1 d . . . . .
F23 F 0.7321(3) 0.3565(3) 0.8638(5) 0.118(3) Uani 1 1 d . . . . .
F24 F 0.7881(3) 0.2932(2) 0.7950(3) 0.0723(13) Uani 1 1 d . . . . .
C51 C 1.0499(3) 0.3766(3) 0.7059(3) 0.0402(12) Uani 1 1 d . . . . .
C52 C 1.1023(3) 0.3634(3) 0.6565(4) 0.0431(13) Uani 1 1 d . . . . .
H52 H 1.1021 0.3894 0.6153 0.052 Uiso 1 1 calc R . . . .
C53 C 1.1547(4) 0.3134(3) 0.6659(4) 0.0491(15) Uani 1 1 d . . . . .
C54 C 1.1546(4) 0.2732(3) 0.7244(5) 0.0533(16) Uani 1 1 d . . . . .
H54 H 1.1889 0.2378 0.7305 0.064 Uiso 1 1 calc R . . . .
C55 C 1.1038(4) 0.2855(3) 0.7737(4) 0.0500(15) Uani 1 1 d . . . . .
C56 C 1.0527(3) 0.3365(3) 0.7644(4) 0.0440(13) Uani 1 1 d . . . . .
H56 H 1.0187 0.3440 0.7994 0.053 Uiso 1 1 calc R . . . .
C57 C 1.2081(4) 0.3014(4) 0.6110(5) 0.064(2) Uani 1 1 d . . . . .
C58 C 1.1041(5) 0.2395(5) 0.8355(5) 0.076(3) Uani 1 1 d . . . . .
C59 C 1.0360(3) 0.5094(3) 0.6768(3) 0.0403(13) Uani 1 1 d . . . . .
C60 C 1.0414(3) 0.5403(3) 0.6123(3) 0.0418(13) Uani 1 1 d . . . . .
H60 H 1.0222 0.5171 0.5737 0.050 Uiso 1 1 calc R . . . .
C61 C 1.0741(4) 0.6046(3) 0.6029(4) 0.0473(14) Uani 1 1 d . . . . .
C62 C 1.1032(4) 0.6401(3) 0.6590(4) 0.0549(17) Uani 1 1 d . . . . .
H62 H 1.1240 0.6843 0.6534 0.066 Uiso 1 1 calc R . . . .
C63 C 1.1007(3) 0.6088(3) 0.7226(4) 0.0437(13) Uani 1 1 d . . . . .
C64 C 1.0698(3) 0.5442(3) 0.7304(4) 0.0428(13) Uani 1 1 d . . . . .
H64 H 1.0717 0.5227 0.7740 0.051 Uiso 1 1 calc R . . . .
C65 C 1.0721(5) 0.6374(4) 0.5350(4) 0.065(2) Uani 1 1 d . . . . .
C66 C 1.1284(4) 0.6469(4) 0.7823(4) 0.0589(18) Uani 1 1 d . . . . .
C67 C 0.9365(3) 0.4476(3) 0.7555(3) 0.0398(12) Uani 1 1 d . . . . .
C68 C 0.9249(3) 0.5095(3) 0.7904(4) 0.0455(14) Uani 1 1 d . . . . .
H68 H 0.9511 0.5492 0.7772 0.055 Uiso 1 1 calc R . . . .
C69 C 0.8762(4) 0.5153(3) 0.8441(4) 0.0510(15) Uani 1 1 d . . . . .
C70 C 0.8340(4) 0.4589(3) 0.8619(4) 0.0519(16) Uani 1 1 d . . . . .
H70 H 0.7999 0.4627 0.8974 0.062 Uiso 1 1 calc R . . . .
C71 C 0.8426(3) 0.3980(3) 0.8275(4) 0.0430(13) Uani 1 1 d . . . . .
C72 C 0.8925(3) 0.3923(3) 0.7750(3) 0.0377(11) Uani 1 1 d . . . . .
H72 H 0.8969 0.3495 0.7517 0.045 Uiso 1 1 calc R . . . .
C73 C 0.8664(6) 0.5820(4) 0.8790(5) 0.071(2) Uani 1 1 d . . . . .
C74 C 0.7970(4) 0.3376(3) 0.8453(4) 0.0506(15) Uani 1 1 d . . . . .
C75 C 0.9396(3) 0.4188(3) 0.6274(3) 0.0406(12) Uani 1 1 d . . . . .
C76 C 0.9298(3) 0.3517(3) 0.6032(4) 0.0429(13) Uani 1 1 d . . . . .
H76 H 0.9567 0.3151 0.6223 0.052 Uiso 1 1 calc R . . . .
C77 C 0.8802(3) 0.3375(4) 0.5503(4) 0.0481(14) Uani 1 1 d . . . . .
C78 C 0.8425(4) 0.3902(5) 0.5209(4) 0.064(2) Uani 1 1 d . . . . .
H78 H 0.8101 0.3808 0.4849 0.076 Uiso 1 1 calc R . . . .
C79 C 0.8518(4) 0.4565(4) 0.5435(5) 0.062(2) Uani 1 1 d . . . . .
C80 C 0.8978(3) 0.4700(4) 0.5978(4) 0.0524(16) Uani 1 1 d . . . . .
H80 H 0.9008 0.5157 0.6151 0.063 Uiso 1 1 calc R . . . .
C81 C 0.8114(6) 0.5157(6) 0.5141(7) 0.098(4) Uani 1 1 d . . . . .
C82 C 0.8670(5) 0.2646(5) 0.5292(5) 0.067(2) Uani 1 1 d . . . . .
B1 B 0.9915(4) 0.4381(3) 0.6916(4) 0.0379(13) 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
Na1 O4 2.472(5) . ?
Na1 O7 2.468(5) . ?
Na1 O10 2.526(6) . ?
Na1 O14 2.406(5) . ?
Na1 O17 2.491(7) . ?
Na1 O20 2.508(6) . ?
Na1 O21 2.343(6) . ?
O4 C2 1.379(9) . ?
O4 C5 1.439(8) . ?
O7 C6 1.413(7) . ?
O7 C8 1.434(10) . ?
O10 C9 1.438(8) . ?
O10 C11 1.416(7) . ?
O14 C12 1.335(10) . ?
O14 C15 1.423(12) . ?
O17 C16 1.458(12) . ?
O17 C18 1.417(13) . ?
O20 C1 1.431(7) . ?
O20 C19 1.436(10) . ?
O21 C22 1.247(8) . ?
O37 C36 1.231(8) . ?
N23 H23 0.8800 . ?
N23 C22 1.318(8) . ?
N23 C24 1.466(8) . ?
N38 H38 0.8800 . ?
N38 C36 1.321(8) . ?
N38 C39 1.488(9) . ?
C1 H1 1.0000 . ?
C1 C2 1.517(10) . ?
C1 C36 1.518(10) . ?
C2 C3 1.312(11) . ?
C3 H3A 0.9500 . ?
C3 H3B 0.9500 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.496(11) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.495(10) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C11 H11 1.0000 . ?
C11 C12 1.513(11) . ?
C11 C22 1.538(9) . ?
C12 C13 1.332(10) . ?
C13 H13A 0.9500 . ?
C13 H13B 0.9500 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.42(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.491(13) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C24 H24 1.0000 . ?
C24 C25 1.526(9) . ?
C24 C26 1.524(11) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.377(10) . ?
C26 C35 1.422(10) . ?
C27 H27 0.9500 . ?
C27 C28 1.394(14) . ?
C28 H28 0.9500 . ?
C28 C29 1.369(13) . ?
C29 H29 0.9500 . ?
C29 C30 1.407(12) . ?
C30 C31 1.408(12) . ?
C30 C35 1.436(11) . ?
C31 H31 0.9500 . ?
C31 C32 1.367(13) . ?
C32 H32 0.9500 . ?
C32 C33 1.425(13) . ?
C33 H33 0.9500 . ?
C33 C34 1.352(11) . ?
C34 H34 0.9500 . ?
C34 C35 1.419(10) . ?
C39 H39 1.0000 . ?
C39 C40 1.517(11) . ?
C39 C41 1.514(10) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.352(11) . ?
C41 C50 1.443(11) . ?
C42 H42 0.9500 . ?
C42 C43 1.408(14) . ?
C43 H43 0.9500 . ?
C43 C44 1.347(17) . ?
C44 H44 0.9500 . ?
C44 C45 1.443(15) . ?
C45 C46 1.399(15) . ?
C45 C50 1.422(12) . ?
C46 H46 0.9500 . ?
C46 C47 1.346(17) . ?
C47 H47 0.9500 . ?
C47 C48 1.417(16) . ?
C48 H48 0.9500 . ?
C48 C49 1.372(13) . ?
C49 H49 0.9500 . ?
C49 C50 1.388(12) . ?
F1 C58 1.311(12) . ?
F2 C58 1.289(13) . ?
F3 C58 1.303(13) . ?
F4A C57 1.404(19) . ?
F5A C57 1.346(17) . ?
F6A C57 1.252(16) . ?
F4B C57 1.344(16) . ?
F5B C57 1.250(14) . ?
F6B C57 1.348(15) . ?
F7 C65 1.329(10) . ?
F8 C65 1.278(13) . ?
F9 C65 1.310(10) . ?
F10 C66 1.333(10) . ?
F11 C66 1.327(10) . ?
F12 C66 1.352(9) . ?
F13A C81 1.424(18) . ?
F14A C81 1.210(16) . ?
F15A C81 1.415(14) . ?
F13B C81 1.270(19) . ?
F14B C81 1.65(2) . ?
F15B C81 1.164(17) . ?
F16 C82 1.348(11) . ?
F17 C82 1.322(11) . ?
F18 C82 1.325(11) . ?
F19A C73 1.352(14) . ?
F20A C73 1.356(15) . ?
F21A C73 1.282(13) . ?
F19B C73 1.33(2) . ?
F20B C73 1.28(2) . ?
F21B C73 1.441(19) . ?
F22 C74 1.322(9) . ?
F23 C74 1.327(8) . ?
F24 C74 1.319(9) . ?
C51 C52 1.405(9) . ?
C51 C56 1.386(9) . ?
C51 B1 1.648(8) . ?
C52 H52 0.9500 . ?
C52 C53 1.398(9) . ?
C53 C54 1.384(11) . ?
C53 C57 1.490(11) . ?
C54 H54 0.9500 . ?
C54 C55 1.381(11) . ?
C55 C56 1.392(9) . ?
C55 C58 1.502(11) . ?
C56 H56 0.9500 . ?
C59 C60 1.402(9) . ?
C59 C64 1.400(9) . ?
C59 B1 1.642(8) . ?
C60 H60 0.9500 . ?
C60 C61 1.404(8) . ?
C61 C62 1.406(10) . ?
C61 C65 1.473(11) . ?
C62 H62 0.9500 . ?
C62 C63 1.384(11) . ?
C63 C64 1.392(8) . ?
C63 C66 1.477(10) . ?
C64 H64 0.9500 . ?
C67 C68 1.398(8) . ?
C67 C72 1.410(8) . ?
C67 B1 1.635(9) . ?
C68 H68 0.9500 . ?
C68 C69 1.399(10) . ?
C69 C70 1.397(9) . ?
C69 C73 1.475(10) . ?
C70 H70 0.9500 . ?
C70 C71 1.368(9) . ?
C71 C72 1.395(9) . ?
C71 C74 1.495(9) . ?
C72 H72 0.9500 . ?
C75 C76 1.396(8) . ?
C75 C80 1.395(9) . ?
C75 B1 1.635(9) . ?
C76 H76 0.9500 . ?
C76 C77 1.421(9) . ?
C77 C78 1.373(11) . ?
C77 C82 1.493(10) . ?
C78 H78 0.9500 . ?
C78 C79 1.369(13) . ?
C79 C80 1.396(11) . ?
C79 C81 1.494(13) . ?
C80 H80 0.9500 . ?

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
O4 Na1 O10 119.57(19) . . ?
O4 Na1 O17 109.9(2) . . ?
O4 Na1 O20 67.30(16) . . ?
O7 Na1 O4 66.68(16) . . ?
O7 Na1 O10 65.97(17) . . ?
O7 Na1 O17 133.7(2) . . ?
O7 Na1 O20 133.82(17) . . ?
O14 Na1 O4 154.7(3) . . ?
O14 Na1 O7 97.0(3) . . ?
O14 Na1 O10 65.1(2) . . ?
O14 Na1 O17 66.6(2) . . ?
O14 Na1 O20 127.5(3) . . ?
O17 Na1 O10 129.8(2) . . ?
O17 Na1 O20 67.7(2) . . ?
O20 Na1 O10 139.2(2) . . ?
O21 Na1 O4 124.8(2) . . ?
O21 Na1 O7 126.7(2) . . ?
O21 Na1 O10 64.89(17) . . ?
O21 Na1 O14 80.3(2) . . ?
O21 Na1 O17 94.2(2) . . ?
O21 Na1 O20 78.57(18) . . ?
C2 O4 Na1 115.0(4) . . ?
C2 O4 C5 117.2(5) . . ?
C5 O4 Na1 110.2(4) . . ?
C6 O7 Na1 115.7(4) . . ?
C6 O7 C8 113.1(6) . . ?
C8 O7 Na1 116.7(4) . . ?
C9 O10 Na1 109.8(5) . . ?
C11 O10 Na1 101.6(4) . . ?
C11 O10 C9 115.2(5) . . ?
C12 O14 Na1 120.4(5) . . ?
C12 O14 C15 121.3(7) . . ?
C15 O14 Na1 115.9(6) . . ?
C16 O17 Na1 113.1(6) . . ?
C18 O17 Na1 111.0(5) . . ?
C18 O17 C16 110.1(8) . . ?
C1 O20 Na1 111.0(4) . . ?
C1 O20 C19 114.2(6) . . ?
C19 O20 Na1 112.7(5) . . ?
C22 O21 Na1 115.0(4) . . ?
C22 N23 H23 119.7 . . ?
C22 N23 C24 120.6(5) . . ?
C24 N23 H23 119.7 . . ?
C36 N38 H38 119.9 . . ?
C36 N38 C39 120.2(6) . . ?
C39 N38 H38 119.9 . . ?
O20 C1 H1 109.3 . . ?
O20 C1 C2 109.0(6) . . ?
O20 C1 C36 109.9(6) . . ?
C2 C1 H1 109.3 . . ?
C2 C1 C36 110.2(6) . . ?
C36 C1 H1 109.3 . . ?
O4 C2 C1 107.0(6) . . ?
C3 C2 O4 126.5(7) . . ?
C3 C2 C1 126.5(7) . . ?
C2 C3 H3A 120.0 . . ?
C2 C3 H3B 120.0 . . ?
H3A C3 H3B 120.0 . . ?
O4 C5 H5A 110.8 . . ?
O4 C5 H5B 110.8 . . ?
O4 C5 C6 104.8(6) . . ?
H5A C5 H5B 108.9 . . ?
C6 C5 H5A 110.8 . . ?
C6 C5 H5B 110.8 . . ?
O7 C6 C5 110.0(6) . . ?
O7 C6 H6A 109.7 . . ?
O7 C6 H6B 109.7 . . ?
C5 C6 H6A 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
O7 C8 H8A 109.9 . . ?
O7 C8 H8B 109.9 . . ?
O7 C8 C9 109.1(7) . . ?
H8A C8 H8B 108.3 . . ?
C9 C8 H8A 109.9 . . ?
C9 C8 H8B 109.9 . . ?
O10 C9 C8 104.8(6) . . ?
O10 C9 H9A 110.8 . . ?
O10 C9 H9B 110.8 . . ?
C8 C9 H9A 110.8 . . ?
C8 C9 H9B 110.8 . . ?
H9A C9 H9B 108.9 . . ?
O10 C11 H11 111.0 . . ?
O10 C11 C12 112.0(6) . . ?
O10 C11 C22 104.5(5) . . ?
C12 C11 H11 111.0 . . ?
C12 C11 C22 107.1(6) . . ?
C22 C11 H11 111.0 . . ?
O14 C12 C11 109.7(6) . . ?
C13 C12 O14 127.2(9) . . ?
C13 C12 C11 123.0(9) . . ?
C12 C13 H13A 120.0 . . ?
C12 C13 H13B 120.0 . . ?
H13A C13 H13B 120.0 . . ?
O14 C15 H15A 110.3 . . ?
O14 C15 H15B 110.3 . . ?
H15A C15 H15B 108.5 . . ?
C16 C15 O14 107.2(11) . . ?
C16 C15 H15A 110.3 . . ?
C16 C15 H15B 110.3 . . ?
O17 C16 H16A 109.4 . . ?
O17 C16 H16B 109.4 . . ?
C15 C16 O17 111.1(9) . . ?
C15 C16 H16A 109.4 . . ?
C15 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
O17 C18 H18A 110.0 . . ?
O17 C18 H18B 110.0 . . ?
O17 C18 C19 108.4(7) . . ?
H18A C18 H18B 108.4 . . ?
C19 C18 H18A 110.0 . . ?
C19 C18 H18B 110.0 . . ?
O20 C19 C18 108.1(8) . . ?
O20 C19 H19A 110.1 . . ?
O20 C19 H19B 110.1 . . ?
C18 C19 H19A 110.1 . . ?
C18 C19 H19B 110.1 . . ?
H19A C19 H19B 108.4 . . ?
O21 C22 Na1 43.5(3) . . ?
O21 C22 N23 123.5(6) . . ?
O21 C22 C11 119.8(6) . . ?
N23 C22 Na1 161.0(5) . . ?
N23 C22 C11 116.7(5) . . ?
C11 C22 Na1 77.5(4) . . ?
N23 C24 H24 108.8 . . ?
N23 C24 C25 108.3(5) . . ?
N23 C24 C26 110.8(6) . . ?
C25 C24 H24 108.8 . . ?
C26 C24 H24 108.8 . . ?
C26 C24 C25 111.2(6) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C24 119.4(6) . . ?
C27 C26 C35 119.2(7) . . ?
C35 C26 C24 121.4(6) . . ?
C26 C27 H27 118.5 . . ?
C26 C27 C28 122.9(8) . . ?
C28 C27 H27 118.5 . . ?
C27 C28 H28 120.5 . . ?
C29 C28 C27 119.0(8) . . ?
C29 C28 H28 120.5 . . ?
C28 C29 H29 119.6 . . ?
C28 C29 C30 120.8(9) . . ?
C30 C29 H29 119.6 . . ?
C29 C30 C31 121.0(8) . . ?
C29 C30 C35 120.2(8) . . ?
C31 C30 C35 118.8(7) . . ?
C30 C31 H31 118.7 . . ?
C32 C31 C30 122.7(9) . . ?
C32 C31 H31 118.7 . . ?
C31 C32 H32 121.1 . . ?
C31 C32 C33 117.8(8) . . ?
C33 C32 H32 121.1 . . ?
C32 C33 H33 119.3 . . ?
C34 C33 C32 121.5(8) . . ?
C34 C33 H33 119.3 . . ?
C33 C34 H34 119.2 . . ?
C33 C34 C35 121.6(8) . . ?
C35 C34 H34 119.2 . . ?
C26 C35 C30 117.9(7) . . ?
C34 C35 C26 124.5(7) . . ?
C34 C35 C30 117.6(7) . . ?
O37 C36 N38 125.0(7) . . ?
O37 C36 C1 118.1(6) . . ?
N38 C36 C1 116.8(6) . . ?
N38 C39 H39 107.0 . . ?
N38 C39 C40 108.3(7) . . ?
N38 C39 C41 111.3(6) . . ?
C40 C39 H39 107.0 . . ?
C41 C39 H39 107.0 . . ?
C41 C39 C40 115.7(7) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C39 121.6(8) . . ?
C42 C41 C50 119.7(8) . . ?
C50 C41 C39 118.7(7) . . ?
C41 C42 H42 118.8 . . ?
C41 C42 C43 122.3(10) . . ?
C43 C42 H42 118.8 . . ?
C42 C43 H43 119.8 . . ?
C44 C43 C42 120.4(10) . . ?
C44 C43 H43 119.8 . . ?
C43 C44 H44 120.1 . . ?
C43 C44 C45 119.9(9) . . ?
C45 C44 H44 120.1 . . ?
C46 C45 C44 119.9(10) . . ?
C46 C45 C50 120.3(10) . . ?
C50 C45 C44 119.8(10) . . ?
C45 C46 H46 120.0 . . ?
C47 C46 C45 120.1(10) . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 119.8 . . ?
C46 C47 C48 120.5(10) . . ?
C48 C47 H47 119.8 . . ?
C47 C48 H48 120.0 . . ?
C49 C48 C47 120.0(10) . . ?
C49 C48 H48 120.0 . . ?
C48 C49 H49 119.6 . . ?
C48 C49 C50 120.8(9) . . ?
C50 C49 H49 119.6 . . ?
C45 C50 C41 117.8(8) . . ?
C49 C50 C41 123.8(7) . . ?
C49 C50 C45 118.3(8) . . ?
C52 C51 B1 119.0(6) . . ?
C56 C51 C52 116.0(6) . . ?
C56 C51 B1 125.0(6) . . ?
C51 C52 H52 118.9 . . ?
C53 C52 C51 122.2(6) . . ?
C53 C52 H52 118.9 . . ?
C52 C53 C57 119.4(7) . . ?
C54 C53 C52 119.9(6) . . ?
C54 C53 C57 120.6(6) . . ?
C53 C54 H54 120.6 . . ?
C55 C54 C53 118.7(6) . . ?
C55 C54 H54 120.6 . . ?
C54 C55 C56 120.8(7) . . ?
C54 C55 C58 117.2(7) . . ?
C56 C55 C58 122.0(7) . . ?
C51 C56 C55 122.3(6) . . ?
C51 C56 H56 118.9 . . ?
C55 C56 H56 118.9 . . ?
F4A C57 C53 108.9(10) . . ?
F5A C57 F4A 95.8(11) . . ?
F5A C57 C53 115.8(8) . . ?
F6A C57 F4A 99.7(11) . . ?
F6A C57 F5A 114.0(12) . . ?
F6A C57 C53 118.3(9) . . ?
F4B C57 F6B 94.7(9) . . ?
F4B C57 C53 110.0(10) . . ?
F5B C57 F4B 109.2(10) . . ?
F5B C57 F6B 116.0(11) . . ?
F5B C57 C53 113.8(8) . . ?
F6B C57 C53 111.4(8) . . ?
F1 C58 C55 112.6(8) . . ?
F2 C58 F1 105.4(9) . . ?
F2 C58 F3 106.4(11) . . ?
F2 C58 C55 113.3(9) . . ?
F3 C58 F1 106.0(11) . . ?
F3 C58 C55 112.7(7) . . ?
C60 C59 B1 123.7(6) . . ?
C64 C59 C60 115.8(5) . . ?
C64 C59 B1 120.4(6) . . ?
C59 C60 H60 119.0 . . ?
C59 C60 C61 122.0(6) . . ?
C61 C60 H60 119.0 . . ?
C60 C61 C62 120.3(6) . . ?
C60 C61 C65 119.3(6) . . ?
C62 C61 C65 120.2(6) . . ?
C61 C62 H62 120.9 . . ?
C63 C62 C61 118.2(6) . . ?
C63 C62 H62 120.9 . . ?
C62 C63 C64 120.5(6) . . ?
C62 C63 C66 118.7(6) . . ?
C64 C63 C66 120.7(6) . . ?
C59 C64 H64 118.6 . . ?
C63 C64 C59 122.9(6) . . ?
C63 C64 H64 118.6 . . ?
F7 C65 C61 112.6(8) . . ?
F8 C65 F7 109.1(10) . . ?
F8 C65 F9 105.0(9) . . ?
F8 C65 C61 113.7(8) . . ?
F9 C65 F7 103.1(8) . . ?
F9 C65 C61 112.6(6) . . ?
F10 C66 F12 106.2(7) . . ?
F10 C66 C63 113.1(6) . . ?
F11 C66 F10 105.7(7) . . ?
F11 C66 F12 105.7(6) . . ?
F11 C66 C63 114.1(7) . . ?
F12 C66 C63 111.4(7) . . ?
C68 C67 C72 115.4(6) . . ?
C68 C67 B1 124.7(5) . . ?
C72 C67 B1 119.7(5) . . ?
C67 C68 H68 118.7 . . ?
C67 C68 C69 122.5(6) . . ?
C69 C68 H68 118.7 . . ?
C68 C69 C73 119.9(6) . . ?
C70 C69 C68 119.9(6) . . ?
C70 C69 C73 120.0(7) . . ?
C69 C70 H70 120.5 . . ?
C71 C70 C69 119.0(6) . . ?
C71 C70 H70 120.5 . . ?
C70 C71 C72 120.7(6) . . ?
C70 C71 C74 119.5(6) . . ?
C72 C71 C74 119.8(6) . . ?
C67 C72 H72 118.8 . . ?
C71 C72 C67 122.4(5) . . ?
C71 C72 H72 118.8 . . ?
F19A C73 F20A 100.6(9) . . ?
F19A C73 C69 112.3(9) . . ?
F20A C73 C69 111.2(8) . . ?
F21A C73 F19A 107.1(9) . . ?
F21A C73 F20A 107.6(10) . . ?
F21A C73 C69 116.8(8) . . ?
F19B C73 F21B 86.9(11) . . ?
F19B C73 C69 111.9(11) . . ?
F20B C73 F19B 123.0(13) . . ?
F20B C73 F21B 102.1(13) . . ?
F20B C73 C69 117.0(10) . . ?
F21B C73 C69 109.7(10) . . ?
F22 C74 F23 108.0(8) . . ?
F22 C74 C71 112.6(6) . . ?
F23 C74 C71 112.3(5) . . ?
F24 C74 F22 103.8(6) . . ?
F24 C74 F23 105.4(7) . . ?
F24 C74 C71 114.2(6) . . ?
C76 C75 B1 123.7(5) . . ?
C80 C75 C76 116.6(6) . . ?
C80 C75 B1 119.6(5) . . ?
C75 C76 H76 119.5 . . ?
C75 C76 C77 121.0(6) . . ?
C77 C76 H76 119.5 . . ?
C76 C77 C82 119.7(7) . . ?
C78 C77 C76 120.1(7) . . ?
C78 C77 C82 120.2(7) . . ?
C77 C78 H78 120.1 . . ?
C79 C78 C77 119.8(7) . . ?
C79 C78 H78 120.1 . . ?
C78 C79 C80 120.1(7) . . ?
C78 C79 C81 122.1(8) . . ?
C80 C79 C81 117.7(9) . . ?
C75 C80 C79 122.2(7) . . ?
C75 C80 H80 118.9 . . ?
C79 C80 H80 118.9 . . ?
F13A C81 C79 115.0(10) . . ?
F14A C81 F13A 108.0(11) . . ?
F14A C81 F15A 106.2(10) . . ?
F14A C81 C79 115.9(13) . . ?
F15A C81 F13A 100.9(12) . . ?
F15A C81 C79 109.4(8) . . ?
F13B C81 F14B 85.2(11) . . ?
F13B C81 C79 114.0(11) . . ?
F15B C81 F13B 119.6(15) . . ?
F15B C81 F14B 102.4(11) . . ?
F15B C81 C79 122.6(11) . . ?
C79 C81 F14B 101.0(11) . . ?
F16 C82 C77 111.2(8) . . ?
F17 C82 F16 106.7(8) . . ?
F17 C82 F18 107.2(9) . . ?
F17 C82 C77 111.3(7) . . ?
F18 C82 F16 105.7(7) . . ?
F18 C82 C77 114.4(6) . . ?
C59 B1 C51 107.2(5) . . ?
C67 B1 C51 112.0(5) . . ?
C67 B1 C59 111.4(5) . . ?
C67 B1 C75 103.5(5) . . ?
C75 B1 C51 111.3(5) . . ?
C75 B1 C59 111.4(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.456
_oxdiff_exptl_absorpt_empirical_full_min 0.542
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1.19(19)
2 -0.19(19)

###=END=###
####################################################################### 
# 
# 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_Na-3a-BArF
_database_code_depnum_ccdc_archive 'CCDC 1923026'
loop_
_audit_author_name
_audit_author_address
'Laure Guenee' 'university of Geneva'
_audit_update_record             
;
2019-06-14 deposited with the CCDC.	2019-06-26 downloaded from the CCDC.
;
_audit_creation_date             2019-06-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H38 N2 Na O8, C32 H12 B F24'
_chemical_formula_sum            'C62 H50 B F24 N2 Na O8'
_chemical_formula_weight         1440.84
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C62 H50 B F24 N2 Na O8'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_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_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.7333(3)
_cell_length_b                   20.1120(3)
_cell_length_c                   18.2281(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.8737(13)
_cell_angle_gamma                90
_cell_volume                     6486.24(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12995
_cell_measurement_temperature    180.05(10)
_cell_measurement_theta_max      73.2310
_cell_measurement_theta_min      3.9850
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.327
_exptl_absorpt_correction_T_max  0.801
_exptl_absorpt_correction_T_min  0.545
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2928
_exptl_crystal_size_max          0.6999
_exptl_crystal_size_mid          0.4418
_exptl_crystal_size_min          0.1806
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26287
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         73.648
_diffrn_reflns_theta_min         3.327
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.05(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4679
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -45.00   34.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.9365   38.0000   90.0000 79

#__ type_ start__ end____ width___ exp.time_
  2 omega  -51.00    5.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.9365   19.0000    0.0000 56

#__ type_ start__ end____ width___ exp.time_
  3 omega   57.00  126.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       38.9365  178.0000   90.0000 69

#__ type_ start__ end____ width___ exp.time_
  4 omega   85.00  114.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       38.9365  178.0000  150.0000 29

#__ type_ start__ end____ width___ exp.time_
  5 omega   90.00  175.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499   30.0000   60.0000 85

#__ type_ start__ end____ width___ exp.time_
  6 omega   61.00   87.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499  -30.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
  7 omega   30.00  116.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499 -111.0000  -30.0000 86

#__ type_ start__ end____ width___ exp.time_
  8 omega   42.00  136.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499  -61.0000   60.0000 94

#__ type_ start__ end____ width___ exp.time_
  9 omega   43.00   69.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499  -30.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
 10 omega   34.00   91.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499  -30.0000  150.0000 57

#__ type_ start__ end____ width___ exp.time_
 11 omega   28.00   89.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499  -94.0000    0.0000 61

#__ type_ start__ end____ width___ exp.time_
 12 omega  120.00  150.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499  178.0000 -180.0000 30

#__ type_ start__ end____ width___ exp.time_
 13 omega   57.00  101.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      109.7499  178.0000 -180.0000 44

#__ type_ start__ end____ width___ exp.time_
 14 omega -123.00  -84.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.9365  -99.0000   60.0000 39
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0118306000
_diffrn_orient_matrix_UB_12      -0.0758738000
_diffrn_orient_matrix_UB_13      0.0046465000
_diffrn_orient_matrix_UB_21      -0.0573417000
_diffrn_orient_matrix_UB_22      -0.0093782000
_diffrn_orient_matrix_UB_23      -0.0665848000
_diffrn_orient_matrix_UB_31      0.0644965000
_diffrn_orient_matrix_UB_32      0.0053563000
_diffrn_orient_matrix_UB_33      -0.0520551000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11018
_reflns_number_total             12752
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2015)'
_refine_diff_density_max         1.390
_refine_diff_density_min         -0.973
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     911
_refine_ls_number_reflns         12752
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0747
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1180P)²+5.8410P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2070
_refine_ls_wR_factor_ref         0.2163
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(F1B) = Uanis(F1A) = Uanis(F2A) = Uanis(F2B) = Uanis(F3A) = Uanis(F3B)
Uanis(F16A) = Uanis(F16B)
Uanis(F18A) = Uanis(F18B)
Uanis(F17A) = Uanis(F17B)
Uanis(F12B) = Uanis(F12A)
Uanis(F10B) = Uanis(F10A)
Uanis(F11B) = Uanis(F11A)
Uanis(F8B) = Uanis(F8A)
Uanis(F9B) = Uanis(F9A)
Uanis(F7B) = Uanis(F7A)
3. Others
 Sof(F1B)=Sof(F2B)=Sof(F3B)=1-FVAR(1)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=FVAR(1)
 Sof(F16B)=Sof(F17B)=Sof(F18B)=1-FVAR(2)
 Sof(F17A)=Sof(F16A)=Sof(F18A)=FVAR(2)
 Sof(F10B)=Sof(F11B)=Sof(F12B)=1-FVAR(3)
 Sof(F10A)=Sof(F11A)=Sof(F12A)=FVAR(3)
 Sof(F7B)=Sof(F8B)=Sof(F9B)=1-FVAR(4)
 Sof(F7A)=Sof(F8A)=Sof(F9A)=FVAR(4)
4.a Ternary CH refined with riding coordinates:
 C11(H11), C21(H21)
4.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C15(H15A,H15B), C16(H16A,H16B), C18(H18A,H18B), C19(H19A,H19B),
 C25(H25A,H25B), C26(H26A,H26B), C28(H28A,H28B), C29(H29A,H29B), C33(H33A,H33B)
4.c Aromatic/amide H refined with riding coordinates:
 N8(H8), N32(H32), C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C35(H35), C36(H36),
 C37(H37), C38(H38), C39(H39), C41(H41), C43(H43), C45(H45), C49(H49), C51(H51),
  C53(H53), C57(H57), C59(H59), C61(H61), C66(H66), C68(H68), C70(H70)
4.d X=CH2 refined with riding coordinates:
 C13(H13A,H13B), C23(H23A,H23B)
;
_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_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
Na1 Na 0.79966(6) 0.63351(5) 0.24199(5) 0.0393(2) Uani 1 1 d . . . . .
O10 O 0.69458(14) 0.69777(12) 0.01301(11) 0.0551(5) Uani 1 1 d . . . . .
O11 O 0.69356(10) 0.69189(10) 0.28087(10) 0.0416(4) Uani 1 1 d . . . . .
O14 O 0.83575(10) 0.62882(11) 0.11184(11) 0.0459(4) Uani 1 1 d . . . . .
O17 O 0.92695(11) 0.67400(11) 0.22671(12) 0.0516(5) Uani 1 1 d . . . . .
O20 O 0.83158(10) 0.72949(9) 0.31974(10) 0.0405(4) Uani 1 1 d . . . . .
O24 O 0.79710(15) 0.60587(10) 0.37058(11) 0.0555(5) Uani 1 1 d . . . . .
O27 O 0.79777(13) 0.51398(10) 0.26638(12) 0.0512(5) Uani 1 1 d . . . . .
O30 O 0.70070(10) 0.58120(9) 0.15838(10) 0.0386(4) Uani 1 1 d . . . . .
N8 N 0.65023(12) 0.69963(11) 0.12620(12) 0.0387(5) Uani 1 1 d . . . . .
H8 H 0.6484 0.6782 0.1682 0.046 Uiso 1 1 calc R . . . .
N32 N 0.65000(13) 0.72645(11) 0.38762(13) 0.0424(5) Uani 1 1 d . . . . .
H32 H 0.6612 0.7432 0.4316 0.051 Uiso 1 1 calc R . . . .
C1 C 0.6440(2) 0.88487(16) 0.10263(18) 0.0562(8) Uani 1 1 d . . . . .
H1 H 0.5956 0.8887 0.0772 0.067 Uiso 1 1 calc R . . . .
C2 C 0.6885(3) 0.94077(17) 0.1132(2) 0.0717(11) Uani 1 1 d . . . . .
H2 H 0.6709 0.9826 0.0948 0.086 Uiso 1 1 calc R . . . .
C3 C 0.7584(3) 0.93577(18) 0.1505(2) 0.0690(10) Uani 1 1 d . . . . .
H3 H 0.7892 0.9742 0.1580 0.083 Uiso 1 1 calc R . . . .
C4 C 0.7836(2) 0.87512(18) 0.17699(19) 0.0600(8) Uani 1 1 d . . . . .
H4 H 0.8318 0.8717 0.2028 0.072 Uiso 1 1 calc R . . . .
C5 C 0.73893(18) 0.81911(16) 0.16606(16) 0.0492(7) Uani 1 1 d . . . . .
H5 H 0.7566 0.7774 0.1846 0.059 Uiso 1 1 calc R . . . .
C6 C 0.66862(17) 0.82348(14) 0.12837(15) 0.0425(6) Uani 1 1 d . . . . .
C7 C 0.61557(16) 0.76493(15) 0.11883(18) 0.0484(6) Uani 1 1 d . . . . .
H7A H 0.5771 0.7687 0.1555 0.058 Uiso 1 1 calc R . . . .
H7B H 0.5888 0.7680 0.0695 0.058 Uiso 1 1 calc R . . . .
C9 C 0.68443(14) 0.67118(13) 0.07200(14) 0.0377(5) Uani 1 1 d . . . . .
C11 C 0.70991(15) 0.59910(13) 0.08413(14) 0.0385(5) Uani 1 1 d . . . . .
H11 H 0.6769 0.5697 0.0514 0.046 Uiso 1 1 calc R . . . .
C12 C 0.79066(16) 0.58932(15) 0.06579(15) 0.0447(6) Uani 1 1 d . . . . .
C13 C 0.8129(2) 0.5479(2) 0.01550(19) 0.0642(9) Uani 1 1 d . . . . .
H13A H 0.8651 0.5431 0.0083 0.077 Uiso 1 1 calc R . . . .
H13B H 0.7766 0.5228 -0.0135 0.077 Uiso 1 1 calc R . . . .
C15 C 0.91600(17) 0.6221(2) 0.1095(2) 0.0613(9) Uani 1 1 d . . . . .
H15A H 0.9306 0.6248 0.0581 0.074 Uiso 1 1 calc R . . . .
H15B H 0.9329 0.5787 0.1303 0.074 Uiso 1 1 calc R . . . .
C16 C 0.95107(18) 0.6777(2) 0.1540(2) 0.0637(9) Uani 1 1 d . . . . .
H16A H 1.0068 0.6743 0.1551 0.076 Uiso 1 1 calc R . . . .
H16B H 0.9358 0.7208 0.1315 0.076 Uiso 1 1 calc R . . . .
C18 C 0.94900(17) 0.73153(18) 0.26887(19) 0.0556(8) Uani 1 1 d . . . . .
H18A H 0.9342 0.7723 0.2411 0.067 Uiso 1 1 calc R . . . .
H18B H 1.0045 0.7320 0.2792 0.067 Uiso 1 1 calc R . . . .
C19 C 0.91056(16) 0.72939(17) 0.33937(17) 0.0504(7) Uani 1 1 d . . . . .
H19A H 0.9251 0.6887 0.3674 0.060 Uiso 1 1 calc R . . . .
H19B H 0.9247 0.7686 0.3701 0.060 Uiso 1 1 calc R . . . .
C21 C 0.78506(15) 0.72039(13) 0.37935(14) 0.0398(5) Uani 1 1 d . . . . .
H21 H 0.7888 0.7594 0.4134 0.048 Uiso 1 1 calc R . . . .
C22 C 0.80404(16) 0.65662(15) 0.42038(15) 0.0449(6) Uani 1 1 d . . . . .
C23 C 0.8222(2) 0.6514(2) 0.49108(17) 0.0631(9) Uani 1 1 d . . . . .
H23A H 0.8321 0.6088 0.5123 0.076 Uiso 1 1 calc R . . . .
H23B H 0.8255 0.6900 0.5210 0.076 Uiso 1 1 calc R . . . .
C25 C 0.7991(2) 0.53816(16) 0.39395(18) 0.0561(8) Uani 1 1 d . . . . .
H25A H 0.7716 0.5326 0.4390 0.067 Uiso 1 1 calc R . . . .
H25B H 0.8520 0.5232 0.4043 0.067 Uiso 1 1 calc R . . . .
C26 C 0.7615(2) 0.49916(17) 0.3314(2) 0.0597(8) Uani 1 1 d . . . . .
H26A H 0.7653 0.4510 0.3421 0.072 Uiso 1 1 calc R . . . .
H26B H 0.7073 0.5111 0.3250 0.072 Uiso 1 1 calc R . . . .
C28 C 0.7666(2) 0.48029(15) 0.20210(19) 0.0558(7) Uani 1 1 d . . . . .
H28A H 0.7580 0.4330 0.2141 0.067 Uiso 1 1 calc R . . . .
H28B H 0.8032 0.4819 0.1635 0.067 Uiso 1 1 calc R . . . .
C29 C 0.69269(19) 0.51123(15) 0.17290(18) 0.0515(7) Uani 1 1 d . . . . .
H29A H 0.6746 0.4883 0.1270 0.062 Uiso 1 1 calc R . . . .
H29B H 0.6543 0.5049 0.2093 0.062 Uiso 1 1 calc R . . . .
C31 C 0.70471(15) 0.71319(12) 0.34396(14) 0.0368(5) Uani 1 1 d . . . . .
C33 C 0.57177(16) 0.71364(15) 0.36363(18) 0.0475(6) Uani 1 1 d . . . . .
H33A H 0.5602 0.7357 0.3156 0.057 Uiso 1 1 calc R . . . .
H33B H 0.5389 0.7337 0.3994 0.057 Uiso 1 1 calc R . . . .
C34 C 0.55321(15) 0.64064(15) 0.35592(15) 0.0424(6) Uani 1 1 d . . . . .
C35 C 0.50269(19) 0.61947(19) 0.2997(2) 0.0610(8) Uani 1 1 d . . . . .
H35 H 0.4813 0.6508 0.2653 0.073 Uiso 1 1 calc R . . . .
C36 C 0.4831(2) 0.5537(2) 0.2932(3) 0.0798(12) Uani 1 1 d . . . . .
H36 H 0.4476 0.5400 0.2548 0.096 Uiso 1 1 calc R . . . .
C37 C 0.5143(2) 0.5072(2) 0.3416(3) 0.0789(12) Uani 1 1 d . . . . .
H37 H 0.5010 0.4616 0.3363 0.095 Uiso 1 1 calc R . . . .
C38 C 0.5651(2) 0.5276(2) 0.3979(3) 0.0774(11) Uani 1 1 d . . . . .
H38 H 0.5868 0.4960 0.4319 0.093 Uiso 1 1 calc R . . . .
C39 C 0.5846(2) 0.59410(19) 0.40476(19) 0.0590(8) Uani 1 1 d . . . . .
H39 H 0.6198 0.6079 0.4434 0.071 Uiso 1 1 calc R . . . .
F1A F 0.9341(6) 0.3271(5) 1.0795(4) 0.0998(9) Uani 0.397(4) 1 d . . P A 1
F2A F 0.8015(6) 0.3374(5) 1.0876(3) 0.0998(9) Uani 0.397(4) 1 d . . P A 1
F3A F 0.8687(6) 0.2508(5) 1.1106(4) 0.0998(9) Uani 0.397(4) 1 d . . P A 1
F1B F 0.9281(4) 0.2997(3) 1.1001(3) 0.0998(9) Uani 0.603(4) 1 d . . P A 2
F2B F 0.8432(4) 0.3668(3) 1.0812(2) 0.0998(9) Uani 0.603(4) 1 d . . P A 2
F3B F 0.8242(4) 0.2603(3) 1.1042(2) 0.0998(9) Uani 0.603(4) 1 d . . P A 2
F4 F 0.99429(15) 0.15716(14) 0.8710(3) 0.1281(14) Uani 1 1 d . . . . .
F5 F 0.90020(16) 0.10277(10) 0.89614(17) 0.0890(8) Uani 1 1 d . . . . .
F6 F 0.9072(3) 0.14426(17) 0.79170(16) 0.1462(18) Uani 1 1 d . . . . .
F7A F 0.9934(9) 0.5323(11) 0.9037(9) 0.0689(9) Uani 0.258(5) 1 d . . P B 1
F8A F 1.0023(6) 0.5973(7) 0.8150(6) 0.0810(11) Uani 0.258(5) 1 d . . P B 1
F9A F 0.9018(12) 0.6004(10) 0.8534(19) 0.144(4) Uani 0.258(5) 1 d . . P B 1
F7B F 0.9720(2) 0.5278(3) 0.9149(3) 0.0689(9) Uani 0.742(5) 1 d . . P B 2
F8B F 1.04371(18) 0.5563(2) 0.83173(18) 0.0810(11) Uani 0.742(5) 1 d . . P B 2
F9B F 0.9374(3) 0.6025(3) 0.8439(5) 0.144(4) Uani 0.742(5) 1 d . . P B 2
F10A F 1.0218(18) 0.4379(14) 0.6059(12) 0.150(3) Uani 0.192(5) 1 d . . P C 1
F11A F 0.9375(11) 0.3878(10) 0.5758(9) 0.0871(11) Uani 0.192(5) 1 d . . P C 1
F12A F 0.9337(12) 0.4877(14) 0.5646(7) 0.1060(17) Uani 0.192(5) 1 d . . P C 1
F10B F 1.0006(4) 0.4789(3) 0.5830(3) 0.150(3) Uani 0.808(5) 1 d . . P C 2
F11B F 0.9693(3) 0.3776(2) 0.58349(18) 0.0871(11) Uani 0.808(5) 1 d . . P C 2
F12B F 0.8876(2) 0.4466(3) 0.54993(14) 0.1060(17) Uani 0.808(5) 1 d . . P C 2
F13 F 0.64626(13) 0.13153(11) 0.77828(16) 0.0811(7) Uani 1 1 d . . . . .
F14 F 0.54142(13) 0.18096(12) 0.77081(16) 0.0813(7) Uani 1 1 d . . . . .
F15 F 0.57613(18) 0.12658(13) 0.67961(14) 0.0952(9) Uani 1 1 d . . . . .
F17A F 0.6494(5) 0.3970(2) 0.5286(2) 0.171(3) Uani 0.807(4) 1 d . . P D 1
F16A F 0.6847(3) 0.3024(3) 0.49171(19) 0.145(2) Uani 0.807(4) 1 d . . P D 1
F18A F 0.5739(2) 0.3188(3) 0.50729(17) 0.1028(13) Uani 0.807(4) 1 d . . P D 1
F16B F 0.6312(15) 0.2958(15) 0.4875(9) 0.145(2) Uani 0.193(4) 1 d . . P D 2
F17B F 0.700(2) 0.3634(10) 0.5146(11) 0.171(3) Uani 0.193(4) 1 d . . P D 2
F18B F 0.5891(9) 0.3749(12) 0.5230(8) 0.1028(13) Uani 0.193(4) 1 d . . P D 2
F19 F 0.53433(16) 0.32793(11) 0.94854(19) 0.1005(10) Uani 1 1 d . . . . .
F20 F 0.55719(14) 0.40321(16) 1.02954(12) 0.0903(8) Uani 1 1 d . . . . .
F21 F 0.47079(10) 0.41776(11) 0.94620(13) 0.0680(6) Uani 1 1 d . . . . .
F22 F 0.59734(11) 0.62768(8) 0.89021(11) 0.0575(5) Uani 1 1 d . . . . .
F23 F 0.60798(12) 0.60913(10) 0.77592(11) 0.0630(5) Uani 1 1 d . . . . .
F24 F 0.70711(10) 0.62494(8) 0.84726(12) 0.0576(5) Uani 1 1 d . . . . .
C40 C 0.80905(12) 0.31815(12) 0.86036(13) 0.0310(5) Uani 1 1 d . . . . .
C41 C 0.81566(14) 0.33133(13) 0.93561(14) 0.0361(5) Uani 1 1 d . . . . .
H41 H 0.7924 0.3701 0.9534 0.043 Uiso 1 1 calc R . . . .
C42 C 0.85521(15) 0.28960(14) 0.98568(16) 0.0437(6) Uani 1 1 d . . . . .
C43 C 0.88936(16) 0.23217(15) 0.96154(17) 0.0467(6) Uani 1 1 d . . . . .
H43 H 0.9162 0.2033 0.9953 0.056 Uiso 1 1 calc R . . . .
C44 C 0.88339(14) 0.21797(14) 0.88718(17) 0.0426(6) Uani 1 1 d . . . . .
C45 C 0.84487(13) 0.26004(12) 0.83750(14) 0.0354(5) Uani 1 1 d . . . . .
H45 H 0.8426 0.2494 0.7866 0.043 Uiso 1 1 calc R . . . .
C46 C 0.92027(19) 0.15594(16) 0.8617(2) 0.0568(8) Uani 1 1 d . . . . .
C47 C 0.8611(2) 0.30474(18) 1.06506(19) 0.0604(8) Uani 1 1 d . . . . .
C48 C 0.83639(13) 0.41204(11) 0.76844(13) 0.0310(5) Uani 1 1 d . . . . .
C49 C 0.87321(13) 0.45940(13) 0.81494(14) 0.0352(5) Uani 1 1 d . . . . .
H49 H 0.8569 0.4653 0.8631 0.042 Uiso 1 1 calc R . . . .
C50 C 0.93275(14) 0.49785(14) 0.79280(15) 0.0403(5) Uani 1 1 d . . . . .
C51 C 0.95787(15) 0.49133(14) 0.72273(16) 0.0430(6) Uani 1 1 d . . . . .
H51 H 0.9976 0.5184 0.7070 0.052 Uiso 1 1 calc R . . . .
C52 C 0.92364(15) 0.44472(13) 0.67678(15) 0.0401(6) Uani 1 1 d . . . . .
C53 C 0.86489(13) 0.40478(12) 0.69969(14) 0.0349(5) Uani 1 1 d . . . . .
H53 H 0.8439 0.3717 0.6672 0.042 Uiso 1 1 calc R . . . .
C54 C 0.94559(19) 0.43862(17) 0.59935(18) 0.0548(8) Uani 1 1 d . . . . .
C55 C 0.96829(19) 0.54836(17) 0.84340(18) 0.0555(8) Uani 1 1 d . . . . .
C56 C 0.71700(13) 0.32599(12) 0.73706(13) 0.0329(5) Uani 1 1 d . . . . .
C57 C 0.69922(14) 0.34822(14) 0.66509(14) 0.0378(5) Uani 1 1 d . . . . .
H57 H 0.7175 0.3903 0.6506 0.045 Uiso 1 1 calc R . . . .
C58 C 0.65558(16) 0.31041(15) 0.61405(15) 0.0442(6) Uani 1 1 d . . . . .
C59 C 0.62485(15) 0.25009(14) 0.63367(16) 0.0444(6) Uani 1 1 d . . . . .
H59 H 0.5955 0.2242 0.5988 0.053 Uiso 1 1 calc R . . . .
C60 C 0.63816(14) 0.22868(13) 0.70558(16) 0.0404(6) Uani 1 1 d . . . . .
C61 C 0.68395(13) 0.26554(12) 0.75548(14) 0.0356(5) Uani 1 1 d . . . . .
H61 H 0.6932 0.2490 0.8041 0.043 Uiso 1 1 calc R . . . .
C63 C 0.6426(2) 0.3340(2) 0.53686(18) 0.0592(8) Uani 1 1 d . . . . .
C64 C 0.60104(16) 0.16698(15) 0.73284(19) 0.0501(7) Uani 1 1 d . . . . .
C65 C 0.70591(12) 0.41647(11) 0.83772(12) 0.0293(4) Uani 1 1 d . . . . .
C66 C 0.69943(13) 0.48508(12) 0.82672(12) 0.0307(5) Uani 1 1 d . . . . .
H66 H 0.7340 0.5067 0.7971 0.037 Uiso 1 1 calc R . . . .
C67 C 0.64368(13) 0.52286(12) 0.85801(13) 0.0317(5) Uani 1 1 d . . . . .
C68 C 0.59139(13) 0.49333(13) 0.90024(13) 0.0345(5) Uani 1 1 d . . . . .
H68 H 0.5535 0.5190 0.9214 0.041 Uiso 1 1 calc R . . . .
C69 C 0.59567(14) 0.42508(13) 0.91094(14) 0.0356(5) Uani 1 1 d . . . . .
C70 C 0.65158(13) 0.38773(12) 0.88078(13) 0.0336(5) Uani 1 1 d . . . . .
H70 H 0.6533 0.3412 0.8895 0.040 Uiso 1 1 calc R . . . .
C71 C 0.53983(17) 0.39287(15) 0.95765(18) 0.0493(7) Uani 1 1 d . . . . .
C72 C 0.63900(15) 0.59586(13) 0.84325(16) 0.0404(6) Uani 1 1 d . . . . .
B1 B 0.76712(14) 0.36855(13) 0.79955(14) 0.0299(5) 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
Na1 O11 2.367(2) . ?
Na1 O14 2.500(2) . ?
Na1 O17 2.433(2) . ?
Na1 O20 2.439(2) . ?
Na1 O24 2.412(2) . ?
Na1 O27 2.445(2) . ?
Na1 O30 2.479(2) . ?
Na1 C31 3.046(3) . ?
O10 C9 1.225(3) . ?
O11 C31 1.231(3) . ?
O14 C12 1.373(3) . ?
O14 C15 1.433(3) . ?
O17 C16 1.422(4) . ?
O17 C18 1.429(4) . ?
O20 C19 1.422(3) . ?
O20 C21 1.420(3) . ?
O24 C22 1.366(4) . ?
O24 C25 1.427(4) . ?
O27 C26 1.419(4) . ?
O27 C28 1.432(4) . ?
O30 C11 1.421(3) . ?
O30 C29 1.441(3) . ?
N8 H8 0.8800 . ?
N8 C7 1.452(4) . ?
N8 C9 1.324(4) . ?
N32 H32 0.8800 . ?
N32 C31 1.323(4) . ?
N32 C33 1.449(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.379(5) . ?
C1 C6 1.381(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.377(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.375(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.384(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.385(4) . ?
C6 C7 1.510(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C9 C11 1.530(4) . ?
C11 H11 1.0000 . ?
C11 C12 1.505(4) . ?
C12 C13 1.318(4) . ?
C13 H13A 0.9500 . ?
C13 H13B 0.9500 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.491(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.495(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C21 H21 1.0000 . ?
C21 C22 1.511(4) . ?
C21 C31 1.531(3) . ?
C22 C23 1.311(4) . ?
C23 H23A 0.9500 . ?
C23 H23B 0.9500 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.502(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.514(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.509(4) . ?
C34 C35 1.382(4) . ?
C34 C39 1.382(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.371(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.375(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.382(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.385(6) . ?
C39 H39 0.9500 . ?
F1A C47 1.380(11) . ?
F2A C47 1.333(10) . ?
F3A C47 1.368(9) . ?
F1B C47 1.315(7) . ?
F2B C47 1.326(7) . ?
F3B C47 1.342(7) . ?
F4 C46 1.312(4) . ?
F5 C46 1.302(4) . ?
F6 C46 1.303(5) . ?
F7A C55 1.20(2) . ?
F8A C55 1.282(11) . ?
F9A C55 1.596(19) . ?
F7B C55 1.365(6) . ?
F8B C55 1.378(4) . ?
F9B C55 1.219(6) . ?
F10A C54 1.35(3) . ?
F11A C54 1.11(2) . ?
F12A C54 1.19(2) . ?
F10B C54 1.317(5) . ?
F11B C54 1.335(5) . ?
F12B C54 1.331(5) . ?
F13 C64 1.322(4) . ?
F14 C64 1.332(4) . ?
F15 C64 1.319(4) . ?
F17A C63 1.284(6) . ?
F16A C63 1.312(5) . ?
F18A C63 1.334(5) . ?
F16B C63 1.19(3) . ?
F17B C63 1.27(4) . ?
F18B C63 1.27(2) . ?
F19 C71 1.319(4) . ?
F20 C71 1.342(4) . ?
F21 C71 1.326(4) . ?
F22 C72 1.332(3) . ?
F23 C72 1.337(3) . ?
F24 C72 1.340(3) . ?
C40 C41 1.394(3) . ?
C40 C45 1.407(3) . ?
C40 B1 1.642(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.394(4) . ?
C42 C43 1.389(4) . ?
C42 C47 1.475(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.382(4) . ?
C44 C45 1.385(4) . ?
C44 C46 1.497(4) . ?
C45 H45 0.9500 . ?
C48 C49 1.406(3) . ?
C48 C53 1.390(3) . ?
C48 B1 1.640(3) . ?
C49 H49 0.9500 . ?
C49 C50 1.391(4) . ?
C50 C51 1.387(4) . ?
C50 C55 1.484(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.371(4) . ?
C52 C53 1.401(4) . ?
C52 C54 1.494(4) . ?
C53 H53 0.9500 . ?
C56 C57 1.402(4) . ?
C56 C61 1.400(4) . ?
C56 B1 1.638(3) . ?
C57 H57 0.9500 . ?
C57 C58 1.395(4) . ?
C58 C59 1.387(4) . ?
C58 C63 1.488(4) . ?
C59 H59 0.9500 . ?
C59 C60 1.385(4) . ?
C60 C61 1.391(4) . ?
C60 C64 1.505(4) . ?
C61 H61 0.9500 . ?
C65 C66 1.398(3) . ?
C65 C70 1.407(3) . ?
C65 B1 1.641(3) . ?
C66 H66 0.9500 . ?
C66 C67 1.399(3) . ?
C67 C68 1.379(3) . ?
C67 C72 1.494(3) . ?
C68 H68 0.9500 . ?
C68 C69 1.388(4) . ?
C69 C70 1.387(3) . ?
C69 C71 1.496(4) . ?
C70 H70 0.9500 . ?

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
O11 Na1 O14 124.23(8) . . ?
O11 Na1 O17 129.09(8) . . ?
O11 Na1 O20 65.87(7) . . ?
O11 Na1 O24 75.86(8) . . ?
O11 Na1 O27 114.35(8) . . ?
O11 Na1 O30 81.41(7) . . ?
O11 Na1 C31 22.02(6) . . ?
O14 Na1 C31 141.83(8) . . ?
O17 Na1 O14 66.74(7) . . ?
O17 Na1 O20 67.72(7) . . ?
O17 Na1 O27 111.96(9) . . ?
O17 Na1 O30 134.04(8) . . ?
O17 Na1 C31 116.68(8) . . ?
O20 Na1 O14 121.13(8) . . ?
O20 Na1 O27 132.69(8) . . ?
O20 Na1 O30 145.08(8) . . ?
O20 Na1 C31 49.09(7) . . ?
O24 Na1 O14 159.40(9) . . ?
O24 Na1 O17 105.48(9) . . ?
O24 Na1 O20 68.69(7) . . ?
O24 Na1 O27 66.14(8) . . ?
O24 Na1 O30 116.14(8) . . ?
O24 Na1 C31 58.73(8) . . ?
O27 Na1 O14 98.22(8) . . ?
O27 Na1 O30 71.15(7) . . ?
O27 Na1 C31 113.04(8) . . ?
O30 Na1 O14 67.46(7) . . ?
O30 Na1 C31 101.58(7) . . ?
C31 O11 Na1 111.83(16) . . ?
C12 O14 Na1 115.22(16) . . ?
C12 O14 C15 117.8(2) . . ?
C15 O14 Na1 110.51(19) . . ?
C16 O17 Na1 117.64(18) . . ?
C16 O17 C18 111.8(3) . . ?
C18 O17 Na1 115.58(18) . . ?
C19 O20 Na1 109.34(17) . . ?
C21 O20 Na1 102.63(14) . . ?
C21 O20 C19 114.9(2) . . ?
C22 O24 Na1 117.82(17) . . ?
C22 O24 C25 121.0(2) . . ?
C25 O24 Na1 120.55(18) . . ?
C26 O27 Na1 111.78(19) . . ?
C26 O27 C28 114.4(3) . . ?
C28 O27 Na1 109.00(17) . . ?
C11 O30 Na1 110.86(14) . . ?
C11 O30 C29 116.2(2) . . ?
C29 O30 Na1 112.09(16) . . ?
C7 N8 H8 118.9 . . ?
C9 N8 H8 118.9 . . ?
C9 N8 C7 122.3(2) . . ?
C31 N32 H32 119.7 . . ?
C31 N32 C33 120.6(2) . . ?
C33 N32 H32 119.7 . . ?
C2 C1 H1 119.5 . . ?
C2 C1 C6 121.1(3) . . ?
C6 C1 H1 119.5 . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.8(3) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.9(3) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.2(4) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.5(3) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 118.6(3) . . ?
C1 C6 C7 118.5(3) . . ?
C5 C6 C7 122.7(3) . . ?
N8 C7 C6 116.0(2) . . ?
N8 C7 H7A 108.3 . . ?
N8 C7 H7B 108.3 . . ?
C6 C7 H7A 108.3 . . ?
C6 C7 H7B 108.3 . . ?
H7A C7 H7B 107.4 . . ?
O10 C9 N8 124.6(3) . . ?
O10 C9 C11 118.7(2) . . ?
N8 C9 C11 116.6(2) . . ?
O30 C11 C9 109.0(2) . . ?
O30 C11 H11 108.5 . . ?
O30 C11 C12 110.5(2) . . ?
C9 C11 H11 108.5 . . ?
C12 C11 C9 111.6(2) . . ?
C12 C11 H11 108.5 . . ?
O14 C12 C11 108.2(2) . . ?
C13 C12 O14 127.0(3) . . ?
C13 C12 C11 124.8(3) . . ?
C12 C13 H13A 120.0 . . ?
C12 C13 H13B 120.0 . . ?
H13A C13 H13B 120.0 . . ?
O14 C15 H15A 110.3 . . ?
O14 C15 H15B 110.3 . . ?
O14 C15 C16 107.0(3) . . ?
H15A C15 H15B 108.6 . . ?
C16 C15 H15A 110.3 . . ?
C16 C15 H15B 110.3 . . ?
O17 C16 C15 109.1(3) . . ?
O17 C16 H16A 109.9 . . ?
O17 C16 H16B 109.9 . . ?
C15 C16 H16A 109.9 . . ?
C15 C16 H16B 109.9 . . ?
H16A C16 H16B 108.3 . . ?
O17 C18 H18A 110.0 . . ?
O17 C18 H18B 110.0 . . ?
O17 C18 C19 108.3(3) . . ?
H18A C18 H18B 108.4 . . ?
C19 C18 H18A 110.0 . . ?
C19 C18 H18B 110.0 . . ?
O20 C19 C18 106.4(2) . . ?
O20 C19 H19A 110.5 . . ?
O20 C19 H19B 110.5 . . ?
C18 C19 H19A 110.5 . . ?
C18 C19 H19B 110.5 . . ?
H19A C19 H19B 108.6 . . ?
O20 C21 H21 110.9 . . ?
O20 C21 C22 111.5(2) . . ?
O20 C21 C31 105.2(2) . . ?
C22 C21 H21 110.9 . . ?
C22 C21 C31 107.3(2) . . ?
C31 C21 H21 110.9 . . ?
O24 C22 C21 107.4(2) . . ?
C23 C22 O24 126.7(3) . . ?
C23 C22 C21 125.9(3) . . ?
C22 C23 H23A 120.0 . . ?
C22 C23 H23B 120.0 . . ?
H23A C23 H23B 120.0 . . ?
O24 C25 H25A 110.6 . . ?
O24 C25 H25B 110.6 . . ?
O24 C25 C26 105.7(2) . . ?
H25A C25 H25B 108.7 . . ?
C26 C25 H25A 110.6 . . ?
C26 C25 H25B 110.6 . . ?
O27 C26 C25 108.7(3) . . ?
O27 C26 H26A 109.9 . . ?
O27 C26 H26B 109.9 . . ?
C25 C26 H26A 109.9 . . ?
C25 C26 H26B 109.9 . . ?
H26A C26 H26B 108.3 . . ?
O27 C28 H28A 109.3 . . ?
O27 C28 H28B 109.3 . . ?
O27 C28 C29 111.8(3) . . ?
H28A C28 H28B 107.9 . . ?
C29 C28 H28A 109.3 . . ?
C29 C28 H28B 109.3 . . ?
O30 C29 C28 111.9(2) . . ?
O30 C29 H29A 109.2 . . ?
O30 C29 H29B 109.2 . . ?
C28 C29 H29A 109.2 . . ?
C28 C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?
O11 C31 Na1 46.15(13) . . ?
O11 C31 N32 123.7(2) . . ?
O11 C31 C21 120.9(2) . . ?
N32 C31 Na1 158.61(18) . . ?
N32 C31 C21 115.3(2) . . ?
C21 C31 Na1 76.69(14) . . ?
N32 C33 H33A 108.9 . . ?
N32 C33 H33B 108.9 . . ?
N32 C33 C34 113.5(2) . . ?
H33A C33 H33B 107.7 . . ?
C34 C33 H33A 108.9 . . ?
C34 C33 H33B 108.9 . . ?
C35 C34 C33 119.7(3) . . ?
C35 C34 C39 118.8(3) . . ?
C39 C34 C33 121.5(3) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 C34 120.6(4) . . ?
C36 C35 H35 119.7 . . ?
C35 C36 H36 119.6 . . ?
C35 C36 C37 120.8(3) . . ?
C37 C36 H36 119.6 . . ?
C36 C37 H37 120.4 . . ?
C36 C37 C38 119.3(4) . . ?
C38 C37 H37 120.4 . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 119.9(4) . . ?
C39 C38 H38 120.0 . . ?
C34 C39 C38 120.6(3) . . ?
C34 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C41 C40 C45 116.1(2) . . ?
C41 C40 B1 123.4(2) . . ?
C45 C40 B1 120.4(2) . . ?
C40 C41 H41 118.8 . . ?
C42 C41 C40 122.3(2) . . ?
C42 C41 H41 118.8 . . ?
C41 C42 C47 121.1(3) . . ?
C43 C42 C41 120.3(3) . . ?
C43 C42 C47 118.6(3) . . ?
C42 C43 H43 120.8 . . ?
C44 C43 C42 118.4(2) . . ?
C44 C43 H43 120.8 . . ?
C43 C44 C45 121.1(3) . . ?
C43 C44 C46 118.1(3) . . ?
C45 C44 C46 120.8(3) . . ?
C40 C45 H45 119.1 . . ?
C44 C45 C40 121.8(2) . . ?
C44 C45 H45 119.1 . . ?
F4 C46 C44 113.5(3) . . ?
F5 C46 F4 104.9(3) . . ?
F5 C46 F6 106.7(4) . . ?
F5 C46 C44 113.3(3) . . ?
F6 C46 F4 103.9(4) . . ?
F6 C46 C44 113.7(3) . . ?
F1A C47 C42 104.9(4) . . ?
F2A C47 F1A 122.3(6) . . ?
F2A C47 F3A 104.6(6) . . ?
F2A C47 C42 113.5(4) . . ?
F3A C47 F1A 95.2(5) . . ?
F3A C47 C42 115.4(4) . . ?
F1B C47 F2B 100.8(4) . . ?
F1B C47 F3B 98.5(4) . . ?
F1B C47 C42 117.5(4) . . ?
F2B C47 F3B 112.2(5) . . ?
F2B C47 C42 114.2(3) . . ?
F3B C47 C42 112.3(3) . . ?
C49 C48 B1 118.8(2) . . ?
C53 C48 C49 115.6(2) . . ?
C53 C48 B1 125.6(2) . . ?
C48 C49 H49 118.9 . . ?
C50 C49 C48 122.2(2) . . ?
C50 C49 H49 118.9 . . ?
C49 C50 C55 120.0(3) . . ?
C51 C50 C49 120.8(2) . . ?
C51 C50 C55 119.2(2) . . ?
C50 C51 H51 121.0 . . ?
C52 C51 C50 118.1(2) . . ?
C52 C51 H51 121.0 . . ?
C51 C52 C53 121.2(2) . . ?
C51 C52 C54 120.0(2) . . ?
C53 C52 C54 118.7(3) . . ?
C48 C53 C52 122.1(2) . . ?
C48 C53 H53 119.0 . . ?
C52 C53 H53 119.0 . . ?
F10A C54 C52 103.9(9) . . ?
F11A C54 F10A 97.2(13) . . ?
F11A C54 F12A 123.0(14) . . ?
F11A C54 C52 113.9(10) . . ?
F12A C54 F10A 101.4(14) . . ?
F12A C54 C52 112.9(8) . . ?
F10B C54 F11B 105.5(4) . . ?
F10B C54 F12B 108.9(5) . . ?
F10B C54 C52 114.0(3) . . ?
F11B C54 C52 112.7(3) . . ?
F12B C54 F11B 101.8(3) . . ?
F12B C54 C52 113.0(3) . . ?
F7A C55 F8A 114.8(9) . . ?
F7A C55 F9A 107.6(15) . . ?
F7A C55 C50 120.0(10) . . ?
F8A C55 F9A 85.0(12) . . ?
F8A C55 C50 117.8(5) . . ?
F7B C55 F8B 101.4(3) . . ?
F7B C55 C50 112.2(3) . . ?
F8B C55 C50 111.1(3) . . ?
F9B C55 F7B 104.8(6) . . ?
F9B C55 F8B 109.8(5) . . ?
F9B C55 C50 116.3(3) . . ?
C50 C55 F9A 103.5(6) . . ?
C57 C56 B1 124.1(2) . . ?
C61 C56 C57 115.5(2) . . ?
C61 C56 B1 120.2(2) . . ?
C56 C57 H57 119.0 . . ?
C58 C57 C56 122.0(3) . . ?
C58 C57 H57 119.0 . . ?
C57 C58 C63 120.0(3) . . ?
C59 C58 C57 121.0(3) . . ?
C59 C58 C63 118.9(3) . . ?
C58 C59 H59 120.9 . . ?
C60 C59 C58 118.1(2) . . ?
C60 C59 H59 120.9 . . ?
C59 C60 C61 120.5(3) . . ?
C59 C60 C64 121.2(2) . . ?
C61 C60 C64 118.2(3) . . ?
C56 C61 H61 118.6 . . ?
C60 C61 C56 122.8(2) . . ?
C60 C61 H61 118.6 . . ?
F17A C63 F16A 110.0(5) . . ?
F17A C63 F18A 105.6(4) . . ?
F17A C63 C58 114.6(3) . . ?
F16A C63 F18A 100.3(4) . . ?
F16A C63 C58 112.4(3) . . ?
F18A C63 C58 112.9(3) . . ?
F16B C63 F17B 99.1(16) . . ?
F16B C63 F18B 100.5(13) . . ?
F16B C63 C58 121.2(11) . . ?
F17B C63 C58 112.0(8) . . ?
F18B C63 F17B 103.8(15) . . ?
F18B C63 C58 117.5(8) . . ?
F13 C64 F14 104.9(3) . . ?
F13 C64 C60 113.0(2) . . ?
F14 C64 C60 112.2(2) . . ?
F15 C64 F13 106.7(3) . . ?
F15 C64 F14 105.9(3) . . ?
F15 C64 C60 113.4(3) . . ?
C66 C65 C70 115.6(2) . . ?
C66 C65 B1 124.7(2) . . ?
C70 C65 B1 119.5(2) . . ?
C65 C66 H66 119.0 . . ?
C65 C66 C67 122.1(2) . . ?
C67 C66 H66 119.0 . . ?
C66 C67 C72 119.5(2) . . ?
C68 C67 C66 120.9(2) . . ?
C68 C67 C72 119.5(2) . . ?
C67 C68 H68 120.9 . . ?
C67 C68 C69 118.2(2) . . ?
C69 C68 H68 120.9 . . ?
C68 C69 C71 118.4(2) . . ?
C70 C69 C68 120.9(2) . . ?
C70 C69 C71 120.6(2) . . ?
C65 C70 H70 118.9 . . ?
C69 C70 C65 122.2(2) . . ?
C69 C70 H70 118.9 . . ?
F19 C71 F20 106.6(3) . . ?
F19 C71 F21 107.1(3) . . ?
F19 C71 C69 113.8(2) . . ?
F20 C71 C69 111.8(3) . . ?
F21 C71 F20 104.1(3) . . ?
F21 C71 C69 112.7(2) . . ?
F22 C72 F23 106.4(2) . . ?
F22 C72 F24 107.0(2) . . ?
F22 C72 C67 112.5(2) . . ?
F23 C72 F24 106.0(2) . . ?
F23 C72 C67 112.1(2) . . ?
F24 C72 C67 112.4(2) . . ?
C48 B1 C40 104.30(17) . . ?
C48 B1 C65 111.45(19) . . ?
C56 B1 C40 110.26(19) . . ?
C56 B1 C48 115.0(2) . . ?
C56 B1 C65 104.98(18) . . ?
C65 B1 C40 111.02(19) . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-3 -5 1 0.2003 -2.9997 -5.0001 1.0002 0.3485 0.1523 -0.2723
3 5 -1 0.2003 2.9997 5.0001 -1.0002 -0.3485 -0.1523 0.2723
0 2 1 0.2013 0.0000 2.0000 0.9999 -0.1471 -0.0853 -0.0413
0 -2 -1 0.3291 -0.0000 -2.0000 -0.9999 0.1471 0.0853 0.0413
1 -1 0 0.1596 1.0002 -1.0000 -0.0001 0.0877 -0.0480 0.0592
1 -1 1 0.0903 1.0004 -1.0000 0.9998 0.0924 -0.1146 0.0071
-1 1 -1 0.0903 -1.0004 1.0000 -0.9998 -0.0924 0.1146 -0.0071
-5 -4 3 0.2296 -4.9996 -4.0001 3.0002 0.2583 0.1244 -0.5001
1 0 -1 0.2379 0.9999 0.0000 -1.0000 0.0072 0.0092 0.1165
0 -1 2 0.2197 0.0005 -1.0001 1.9999 0.0852 -0.1238 -0.1094

_olex2_submission_special_instructions 'No special instructions were received'
