# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_FULL
_database_code_depnum_ccdc_archive 'CCDC 2281784'
loop_
_audit_author_name
_audit_author_address
'Wei Zhang'
;Zhongshan Institute for Drug Discovery
China
;
_audit_update_record             
;
2023-07-16 deposited with the CCDC.	2023-08-06 downloaded from the CCDC.
;
_audit_creation_date             2023-07-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_chemical_name_systematic        a
_chemical_formula_moiety         'C43 H43 N3 Na2 O15'
_chemical_formula_sum            'C43 H43 N3 Na2 O15'
_chemical_formula_weight         887.811
_chemical_absolute_configuration unk
_chemical_oxdiff_formula         'C N O'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01370 0.00670 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
custom
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
custom
N 0.02410 0.01340 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
custom
Na 0.11040 0.09380 4.76260 3.17360 1.26740 1.11280 3.28500 8.84220 0.31360
129.42400 0.67600 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
custom
O 0.03890 0.02410 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
custom

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           ' P 2c -2n'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z+1/2
3 -x+1/2,y+1/2,z+1/2
4 x+1/2,-y+1/2,z

_symmetry_Int_Tables_number      33
_cell_length_a                   12.0888(6)
_cell_length_b                   11.2367(5)
_cell_length_c                   29.9061(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4062.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10530
_cell_measurement_temperature    150
_cell_measurement_theta_max      60.3280
_cell_measurement_theta_min      2.5630
_exptl_absorpt_coefficient_mu    0.707
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87309
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_description       block
_exptl_crystal_F_000             1861.869
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 0.9997
_diffrn_reflns_Laue_measured_fraction_max 0.9808
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            17036
_diffrn_reflns_point_group_measured_fraction_full 0.7912
_diffrn_reflns_point_group_measured_fraction_max 0.7573
_diffrn_reflns_theta_full        53.5427
_diffrn_reflns_theta_max         60.38
_diffrn_reflns_theta_min         2.57
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9997
_diffrn_measured_fraction_theta_max 0.9808
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     97.00 122.00   0.50    0.39    --   76.67 105.00 143.00   50
  2  ω   -102.00  -4.00   0.50    0.39    --  -78.23  77.00 150.00  196
  3  ω    -67.00 -41.00   0.50    0.39    --  -78.23  33.00 -62.00   52
  4  ω    -28.00   0.00   0.50    0.39    --  -78.23  33.00 -62.00   56
  5  ω    -12.00  39.00   0.50    0.09    --   -0.78  33.00 -62.00  102
  6  ω      0.00  27.00   0.50    0.39    --   76.67 -38.00-180.00   54
  7  ω     35.00  71.00   0.50    0.39    --   76.67 -38.00-180.00   72
  8  ω   -152.00 -57.00   0.50    0.39    --  -78.23 -77.00  60.00  190
  9  ω   -144.00-118.00   0.50    0.39    --  -78.23 -99.00-180.00   52
 10  ω   -133.00-108.00   0.50    0.39    --  -78.23 -98.00 -56.00   50
 11  ω     -7.00  37.00   0.50    0.09    --   -0.78 -99.00 150.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0369048000
_diffrn_orient_matrix_UB_12      -0.0056752000
_diffrn_orient_matrix_UB_13      -0.0421891000
_diffrn_orient_matrix_UB_21      0.0294341000
_diffrn_orient_matrix_UB_22      0.1147003000
_diffrn_orient_matrix_UB_23      0.0020312000
_diffrn_orient_matrix_UB_31      0.1002276000
_diffrn_orient_matrix_UB_32      -0.0315962000
_diffrn_orient_matrix_UB_33      0.0149476000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34050
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.525
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              38
_reflns_limit_l_min              -37
_reflns_number_gt                6288
_reflns_number_total             7034
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.5323
_refine_diff_density_min         -0.2566
_refine_diff_density_rms         0.0479
_refine_ls_abs_structure_details 
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   -0.05(5)
_refine_ls_d_res_high            0.7710
_refine_ls_d_res_low             14.9531
_refine_ls_extinction_coef       0.00029(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0430
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    72
_refine_ls_number_parameters     581
_refine_ls_number_reflns         7034
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0374
_refine_ls_restrained_S_all      1.0430
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0381P)²+2.5591P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.0935
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Rotating group:
 O60(H60a,H60b), O61(H61a,H61b), O62(H62a,H62b), O63(H63a,H63b)
2.b Aromatic/amide H refined with riding coordinates:
 C40(H40), C39(H39), C37(H37), C36(H36), C54(H54), C53(H53), C52(H52),
 C51(H51), C50(H50), C6(H6), C7(H7), C3(H3), C4(H4a), C16(H16), C17(H17),
 C18(H18), C19(H19), C20(H20), C30(H30), C9(H9), C56(H56), N34(H34)
2.c Idealised Me refined as rotating group:
 C59(H59a,H59b,H59c), C58(H58a,H58b,H58c), C21(H21a,H21b,H21c), C1(H1a,H1b,H1c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
Na1 Na -0.73974(8) -0.27143(10) -0.41913(3) 0.0216(2) Uani 1.000000 .
Na2 Na -0.50235(8) -0.29270(9) -0.36835(4) 0.0190(2) Uani 1.000000 .
O22 O -0.36488(15) 0.06935(15) -0.19760(6) 0.0177(4) Uani 1.000000 .
O41 O -0.46177(16) -0.58082(18) -0.71064(6) 0.0250(4) Uani 1.000000 .
O48 O -0.69936(15) 0.06642(16) -0.59786(6) 0.0183(4) Uani 1.000000 .
O2 O -0.13896(16) -0.57965(17) -0.08230(6) 0.0241(4) Uani 1.000000 .
N4 N -0.30078(18) -0.11909(19) -0.18935(7) 0.0149(4) Uani 1.000000 .
O21 O -0.17474(14) -0.12639(16) -0.34822(6) 0.0182(4) Uani 1.000000 .
O44 O -0.73735(15) 0.06668(17) -0.47818(6) 0.0210(4) Uani 1.000000 .
N57 N -0.49876(17) -0.68482(19) -0.39059(7) 0.0169(4) Uani 1.000000 .
O47 O -0.55887(15) -0.24050(16) -0.44730(6) 0.0192(4) Uani 1.000000 .
C9 C -0.2451(2) -0.2381(2) -0.25027(8) 0.0152(5) Uani 1.000000 .
O46 O -0.52526(15) -0.04438(17) -0.44870(6) 0.0216(4) Uani 1.000000 .
O18 O -0.37842(16) 0.05587(17) -0.32746(6) 0.0231(4) Uani 1.000000 .
C15 C -0.3079(2) -0.0369(2) -0.26264(8) 0.0149(5) Uani 1.000000 .
C29 C -0.5834(2) -0.2224(2) -0.58874(8) 0.0154(5) Uani 1.000000 .
O60 O -0.71602(17) -0.06010(18) -0.38993(7) 0.0293(5) Uani 1.000000 .
C11 C -0.2583(2) -0.1691(2) -0.32904(8) 0.0143(5) Uani 1.000000 .
C8 C -0.2576(2) -0.2235(2) -0.20486(9) 0.0155(5) Uani 1.000000 .
O20 O -0.33067(15) -0.23266(16) -0.34708(6) 0.0197(4) Uani 1.000000 .
C4 C -0.1388(2) -0.3907(2) -0.17996(9) 0.0189(5) Uani 1.000000 .
C2 C -0.1731(2) -0.4914(2) -0.11052(9) 0.0171(5) Uani 1.000000 .
C30 C -0.5641(2) -0.2309(2) -0.54376(8) 0.0154(5) Uani 1.000000 .
O61 O -0.55973(17) -0.12553(18) -0.32706(8) 0.0316(5) Uani 1.000000 .
N34 N -0.62965(17) -0.12063(18) -0.60537(7) 0.0152(4) Uani 1.000000 .
C37 C -0.5900(2) -0.4219(2) -0.69061(9) 0.0176(5) Uani 1.000000 .
C36 C -0.6181(2) -0.3341(2) -0.65984(9) 0.0178(5) Uani 1.000000 .
C52 C -0.4854(2) 0.4001(2) -0.52108(10) 0.0245(6) Uani 1.000000 .
C40 C -0.4643(2) -0.3900(2) -0.61354(9) 0.0197(6) Uani 1.000000 .
C35 C -0.5560(2) -0.3165(2) -0.62119(8) 0.0165(5) Uani 1.000000 .
C32 C -0.6312(2) -0.0307(2) -0.53315(8) 0.0148(5) Uani 1.000000 .
C43 C -0.6615(2) 0.0752(2) -0.50541(8) 0.0155(5) Uani 1.000000 .
C5 C -0.2285(2) -0.3148(2) -0.17183(9) 0.0158(5) Uani 1.000000 .
O55 O -0.44580(16) -0.49061(17) -0.38511(7) 0.0272(4) Uani 1.000000 .
C33 C -0.6562(2) -0.0230(2) -0.57983(9) 0.0156(5) Uani 1.000000 .
C10 C -0.2726(2) -0.1455(2) -0.27944(8) 0.0143(5) Uani 1.000000 .
C13 C -0.3254(2) 0.0664(2) -0.29266(9) 0.0166(5) Uani 1.000000 .
C45 C -0.5540(2) -0.1396(2) -0.46619(8) 0.0153(5) Uani 1.000000 .
C59 C -0.5820(2) -0.7752(2) -0.37981(10) 0.0225(6) Uani 1.000000 .
C38 C -0.4990(2) -0.4934(2) -0.68244(9) 0.0192(5) Uani 1.000000 .
C7 C -0.2625(2) -0.4166(2) -0.10188(9) 0.0180(5) Uani 1.000000 .
C50 C -0.6400(2) 0.2912(2) -0.49139(9) 0.0190(5) Uani 1.000000 .
C17 C -0.1151(2) 0.2871(3) -0.24925(10) 0.0244(6) Uani 1.000000 .
C14 C -0.2696(2) 0.1805(2) -0.28159(8) 0.0162(5) Uani 1.000000 .
C3 C -0.1117(2) -0.4784(2) -0.14964(9) 0.0215(6) Uani 1.000000 .
C49 C -0.6017(2) 0.1887(2) -0.51205(8) 0.0165(5) Uani 1.000000 .
C58 C -0.4020(2) -0.7254(3) -0.41501(10) 0.0225(6) Uani 1.000000 .
C31 C -0.58622(19) -0.1340(2) -0.51564(8) 0.0149(5) Uani 1.000000 .
C56 C -0.5122(2) -0.5728(2) -0.37820(9) 0.0219(6) Uani 1.000000 .
C20 C -0.3087(2) 0.2866(2) -0.30018(9) 0.0195(5) Uani 1.000000 .
C54 C -0.5051(2) 0.1928(2) -0.53816(9) 0.0195(5) Uani 1.000000 .
C12 C -0.3263(2) -0.0225(2) -0.21538(9) 0.0142(5) Uani 1.000000 .
C53 C -0.4472(2) 0.2983(2) -0.54265(10) 0.0236(6) Uani 1.000000 .
C19 C -0.2503(2) 0.3913(2) -0.29368(9) 0.0238(6) Uani 1.000000 .
C16 C -0.1735(2) 0.1819(2) -0.25565(9) 0.0198(6) Uani 1.000000 .
C21 C -0.1930(2) -0.5882(3) -0.04013(9) 0.0233(6) Uani 1.000000 .
C39 C -0.4371(2) -0.4784(3) -0.64351(9) 0.0231(6) Uani 1.000000 .
C6 C -0.2896(2) -0.3291(2) -0.13263(9) 0.0172(5) Uani 1.000000 .
C51 C -0.5814(2) 0.3973(2) -0.49576(9) 0.0235(6) Uani 1.000000 .
C18 C -0.1539(3) 0.3915(2) -0.26838(10) 0.0249(6) Uani 1.000000 .
C1 C -0.5144(2) -0.5912(3) -0.75307(10) 0.0262(6) Uani 1.000000 .
O62 O -0.84741(16) -0.16449(17) -0.47103(7) 0.0250(4) Uani 1.000000 .
O63 O -0.80228(17) -0.47023(18) -0.42765(7) 0.0278(5) Uani 1.000000 .
H40 H -0.4205(2) -0.3788(2) -0.58750(9) 0.0236(7) Uiso 1.000000 R
H39 H -0.3761(2) -0.5292(3) -0.63764(9) 0.0277(7) Uiso 1.000000 R
H37 H -0.6327(2) -0.4327(2) -0.71695(9) 0.0211(6) Uiso 1.000000 R
H36 H -0.6808(2) -0.2853(2) -0.66530(9) 0.0213(6) Uiso 1.000000 R
H54 H -0.4795(2) 0.1229(2) -0.55274(9) 0.0234(6) Uiso 1.000000 R
H53 H -0.3819(2) 0.3013(2) -0.56031(10) 0.0283(7) Uiso 1.000000 R
H52 H -0.4452(2) 0.4724(2) -0.52375(10) 0.0295(7) Uiso 1.000000 R
H51 H -0.6071(2) 0.4675(2) -0.48144(9) 0.0282(7) Uiso 1.000000 R
H50 H -0.7061(2) 0.2890(2) -0.47425(9) 0.0227(6) Uiso 1.000000 R
H6 H -0.3507(2) -0.2781(2) -0.12693(9) 0.0206(6) Uiso 1.000000 R
H7 H -0.3044(2) -0.4255(2) -0.07521(9) 0.0215(6) Uiso 1.000000 R
H3 H -0.0511(2) -0.5300(2) -0.15543(9) 0.0258(7) Uiso 1.000000 R
H4a H -0.0965(2) -0.3817(2) -0.20650(9) 0.0226(6) Uiso 1.000000 R
H16 H -0.1479(2) 0.1103(2) -0.24227(9) 0.0238(7) Uiso 1.000000 R
H17 H -0.0492(2) 0.2875(3) -0.23194(10) 0.0293(7) Uiso 1.000000 R
H18 H -0.1143(3) 0.4636(2) -0.26414(10) 0.0299(7) Uiso 1.000000 R
H19 H -0.2762(2) 0.4633(2) -0.30660(9) 0.0286(7) Uiso 1.000000 R
H20 H -0.3751(2) 0.2869(2) -0.31721(9) 0.0234(6) Uiso 1.000000 R
H30 H -0.5357(2) -0.3027(2) -0.53155(8) 0.0185(6) Uiso 1.000000 R
H9 H -0.2178(2) -0.3112(2) -0.26180(8) 0.0183(6) Uiso 1.000000 R
H59a H -0.6066(12) -0.8143(13) -0.40737(12) 0.0338(9) Uiso 1.000000 GR
H59b H -0.5498(6) -0.8345(10) -0.3596(5) 0.0338(9) Uiso 1.000000 GR
H59c H -0.6455(8) -0.7372(4) -0.3652(6) 0.0338(9) Uiso 1.000000 GR
H58a H -0.3585(9) -0.7789(15) -0.3960(3) 0.0338(9) Uiso 1.000000 GR
H58b H -0.4256(2) -0.7680(16) -0.4420(4) 0.0338(9) Uiso 1.000000 GR
H58c H -0.3567(9) -0.6567(3) -0.4235(6) 0.0338(9) Uiso 1.000000 GR
H56 H -0.5784(2) -0.5535(2) -0.36269(9) 0.0263(7) Uiso 1.000000 R
H21a H -0.2726(3) -0.5987(18) -0.04479(9) 0.0349(9) Uiso 1.000000 GR
H21b H -0.1636(12) -0.6566(11) -0.0236(3) 0.0349(9) Uiso 1.000000 GR
H21c H -0.1799(14) -0.5153(8) -0.0230(3) 0.0349(9) Uiso 1.000000 GR
H1a H -0.4807(12) -0.6566(12) -0.7699(3) 0.0393(9) Uiso 1.000000 GR
H1b H -0.5934(4) -0.6073(18) -0.74876(10) 0.0393(9) Uiso 1.000000 GR
H1c H -0.5054(15) -0.5167(7) -0.7697(3) 0.0393(9) Uiso 1.000000 GR
H4 H -0.304(2) -0.107(3) -0.1622(11) 0.017(8) Uiso 1.000000 .
H34 H -0.64330(17) -0.11738(18) -0.63424(7) 0.0182(5) Uiso 1.000000 R
H60a H -0.7792(5) -0.0232(8) -0.3910(9) 0.0439(7) Uiso 1.000000 GR
H60b H -0.6735(19) -0.0203(8) -0.4080(5) 0.0439(7) Uiso 1.000000 GR
H61a H -0.6016(19) -0.0807(13) -0.3437(3) 0.0474(7) Uiso 1.000000 GR
H61b H -0.5026(4) -0.0813(13) -0.3210(8) 0.0474(7) Uiso 1.000000 GR
H62a H -0.8267(14) -0.0904(5) -0.4712(6) 0.0375(6) Uiso 1.000000 GR
H62b H -0.9157(4) -0.162(2) -0.4619(4) 0.0375(6) Uiso 1.000000 GR
H63a H -0.8710(7) -0.46982(18) -0.4363(9) 0.0416(7) Uiso 1.000000 GR
H63b H -0.804(2) -0.5049(7) -0.40164(14) 0.0416(7) Uiso 1.000000 GR


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 Na2 3.2556(14) . ?
Na1 Na2 3.5921(14) 4_445 ?
Na1 O21 2.536(2) 4_445 ?
Na1 O47 2.369(2) . ?
Na1 O60 2.546(2) . ?
Na1 C11 2.785(3) 4_445 ?
Na1 O20 2.419(2) 4_445 ?
Na1 C45 3.036(3) . ?
Na1 O62 2.355(2) . ?
Na1 O63 2.372(2) . ?
Na2 O21 2.352(2) 4_445 ?
Na2 O47 2.527(2) . ?
Na2 O20 2.273(2) . ?
Na2 O61 2.353(2) . ?
Na2 O55 2.380(2) . ?
O22 C12 1.251(3) . ?
O41 C38 1.371(3) . ?
O41 C1 1.424(3) . ?
O48 C33 1.254(3) . ?
O2 C2 1.366(3) . ?
O2 C21 1.423(3) . ?
N4 C8 1.365(3) . ?
N4 C12 1.371(3) . ?
N4 H4 0.82(3) . ?
O21 C11 1.257(3) . ?
O44 C43 1.230(3) . ?
N57 C59 1.466(3) . ?
N57 C58 1.452(3) . ?
N57 C56 1.323(3) . ?
O47 C45 1.268(3) . ?
C9 C8 1.376(4) . ?
C9 C10 1.398(3) . ?
C9 H9 0.9500 . ?
O46 C45 1.241(3) . ?
O18 C13 1.228(3) . ?
C15 C10 1.387(3) . ?
C15 C13 1.482(3) . ?
C15 C12 1.440(3) . ?
C29 C30 1.369(3) . ?
C29 N34 1.367(3) . ?
C29 C35 1.473(4) . ?
O60 H60a 0.8700 . ?
O60 H60b 0.8700 . ?
C11 O20 1.251(3) . ?
C11 C10 1.517(3) . ?
C8 C5 1.467(3) . ?
C4 C5 1.401(4) . ?
C4 C3 1.379(4) . ?
C4 H4a 0.9500 . ?
C2 C7 1.393(4) . ?
C2 C3 1.393(4) . ?
C30 C31 1.401(3) . ?
C30 H30 0.9500 . ?
O61 H61a 0.8700 . ?
O61 H61b 0.8700 . ?
N34 C33 1.374(3) . ?
N34 H34 0.8800 . ?
C37 C36 1.391(4) . ?
C37 C38 1.383(4) . ?
C37 H37 0.9500 . ?
C36 C35 1.392(4) . ?
C36 H36 0.9500 . ?
C52 C53 1.392(4) . ?
C52 C51 1.385(4) . ?
C52 H52 0.9500 . ?
C40 C35 1.402(4) . ?
C40 C39 1.377(4) . ?
C40 H40 0.9500 . ?
C32 C43 1.497(3) . ?
C32 C33 1.431(3) . ?
C32 C31 1.385(3) . ?
C43 C49 1.480(4) . ?
C5 C6 1.395(4) . ?
O55 C56 1.241(3) . ?
C13 C14 1.486(4) . ?
C45 C31 1.531(3) . ?
C59 H59a 0.9800 . ?
C59 H59b 0.9800 . ?
C59 H59c 0.9800 . ?
C38 C39 1.394(4) . ?
C7 C6 1.385(4) . ?
C7 H7 0.9500 . ?
C50 C49 1.386(4) . ?
C50 C51 1.393(4) . ?
C50 H50 0.9500 . ?
C17 C16 1.390(4) . ?
C17 C18 1.387(4) . ?
C17 H17 0.9500 . ?
C14 C20 1.398(4) . ?
C14 C16 1.397(4) . ?
C3 H3 0.9500 . ?
C49 C54 1.406(4) . ?
C58 H58a 0.9800 . ?
C58 H58b 0.9800 . ?
C58 H58c 0.9800 . ?
C56 H56 0.9500 . ?
C20 C19 1.386(4) . ?
C20 H20 0.9500 . ?
C54 C53 1.383(4) . ?
C54 H54 0.9500 . ?
C53 H53 0.9500 . ?
C19 C18 1.389(4) . ?
C19 H19 0.9500 . ?
C16 H16 0.9500 . ?
C21 H21a 0.9800 . ?
C21 H21b 0.9800 . ?
C21 H21c 0.9800 . ?
C39 H39 0.9500 . ?
C6 H6 0.9500 . ?
C51 H51 0.9500 . ?
C18 H18 0.9500 . ?
C1 H1a 0.9800 . ?
C1 H1b 0.9800 . ?
C1 H1c 0.9800 . ?
O62 H62a 0.8700 . ?
O62 H62b 0.8700 . ?
O63 H63a 0.8700 . ?
O63 H63b 0.8700 . ?

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
O21 Na1 Na2 45.86(5) 4_445 . ?
O21 Na1 Na2 90.64(5) 4_445 4_445 ?
O47 Na1 Na2 50.43(5) . . ?
O47 Na1 Na2 159.50(6) . 4_445 ?
O47 Na1 O21 94.46(7) . 4_445 ?
O60 Na1 Na2 79.00(6) . . ?
O60 Na1 Na2 76.56(6) . 4_445 ?
O60 Na1 O21 95.77(7) . 4_445 ?
O60 Na1 O47 83.17(7) . . ?
C11 Na1 Na2 66.56(6) 4_445 . ?
C11 Na1 Na2 64.39(6) 4_445 4_445 ?
C11 Na1 O21 26.82(6) 4_445 4_445 ?
C11 Na1 O47 116.98(8) 4_445 . ?
C11 Na1 O60 84.31(7) 4_445 . ?
O20 Na1 Na2 89.23(5) 4_445 . ?
O20 Na1 Na2 38.57(5) 4_445 4_445 ?
O20 Na1 O21 53.47(6) 4_445 4_445 ?
O20 Na1 O47 137.17(8) 4_445 . ?
O20 Na1 O60 74.22(7) 4_445 . ?
O20 Na1 C11 26.65(6) 4_445 4_445 ?
C45 Na1 Na2 66.43(5) . . ?
C45 Na1 Na2 138.74(6) . 4_445 ?
C45 Na1 O21 112.29(7) . 4_445 ?
C45 Na1 O47 23.20(6) . . ?
C45 Na1 O60 67.71(7) . . ?
C45 Na1 C11 128.70(8) . 4_445 ?
C45 Na1 O20 137.70(8) . 4_445 ?
O62 Na1 Na2 146.30(7) . . ?
O62 Na1 Na2 71.81(6) . 4_445 ?
O62 Na1 O21 162.40(8) . 4_445 ?
O62 Na1 O47 101.59(7) . . ?
O62 Na1 O60 79.19(8) . . ?
O62 Na1 C11 135.67(8) . 4_445 ?
O62 Na1 O20 109.04(8) . 4_445 ?
O62 Na1 C45 81.62(7) . . ?
O63 Na1 Na2 105.19(6) . . ?
O63 Na1 Na2 87.29(6) . 4_445 ?
O63 Na1 O21 76.25(7) . 4_445 ?
O63 Na1 O47 113.21(8) . . ?
O63 Na1 O60 161.99(8) . . ?
O63 Na1 C11 81.51(8) . 4_445 ?
O63 Na1 O20 88.21(8) . 4_445 ?
O63 Na1 C45 130.19(8) . . ?
O63 Na1 O62 103.50(8) . . ?
O21 Na2 Na1 50.71(5) 4_445 . ?
O21 Na2 Na1 165.65(6) 4_445 4_545 ?
O47 Na2 Na1 46.27(5) . . ?
O47 Na2 Na1 78.31(5) . 4_545 ?
O47 Na2 O21 95.12(7) . 4_445 ?
O20 Na2 Na1 156.00(6) . . ?
O20 Na2 Na1 41.57(5) . 4_545 ?
O20 Na2 O21 148.43(8) . 4_445 ?
O20 Na2 O47 116.07(7) . . ?
O61 Na2 Na1 85.77(6) . . ?
O61 Na2 Na1 108.80(6) . 4_545 ?
O61 Na2 O21 85.01(7) . 4_445 ?
O61 Na2 O47 103.02(8) . . ?
O61 Na2 O20 83.42(8) . . ?
O55 Na2 Na1 102.92(6) . . ?
O55 Na2 Na1 81.06(6) . 4_545 ?
O55 Na2 O21 86.97(7) . 4_445 ?
O55 Na2 O47 95.61(8) . . ?
O55 Na2 O20 94.25(8) . . ?
O55 Na2 O61 160.28(10) . . ?
C1 O41 C38 117.4(2) . . ?
C21 O2 C2 117.2(2) . . ?
C12 N4 C8 125.0(2) . . ?
H4 N4 C8 119(2) . . ?
H4 N4 C12 115(2) . . ?
Na2 O21 Na1 83.43(7) 4_545 4_545 ?
C11 O21 Na1 87.67(14) . 4_545 ?
C11 O21 Na2 132.93(16) . 4_545 ?
C58 N57 C59 116.5(2) . . ?
C56 N57 C59 120.9(2) . . ?
C56 N57 C58 122.6(2) . . ?
Na2 O47 Na1 83.30(7) . . ?
C45 O47 Na1 109.42(15) . . ?
C45 O47 Na2 127.69(16) . . ?
C10 C9 C8 120.1(2) . . ?
H9 C9 C8 119.97(15) . . ?
H9 C9 C10 119.97(14) . . ?
C13 C15 C10 120.9(2) . . ?
C12 C15 C10 120.2(2) . . ?
C12 C15 C13 118.9(2) . . ?
N34 C29 C30 119.0(2) . . ?
C35 C29 C30 124.1(2) . . ?
C35 C29 N34 116.9(2) . . ?
H60a O60 Na1 109.4 . . ?
H60b O60 Na1 109.4 . . ?
H60b O60 H60a 104.5 . . ?
O21 C11 Na1 65.51(13) . 4_545 ?
O20 C11 Na1 60.16(13) . 4_545 ?
O20 C11 O21 125.7(2) . . ?
C10 C11 Na1 175.82(17) . 4_545 ?
C10 C11 O21 118.0(2) . . ?
C10 C11 O20 116.3(2) . . ?
C9 C8 N4 118.7(2) . . ?
C5 C8 N4 117.6(2) . . ?
C5 C8 C9 123.7(2) . . ?
Na2 O20 Na1 99.86(7) . 4_545 ?
C11 O20 Na1 93.18(15) . 4_545 ?
C11 O20 Na2 158.16(17) . . ?
C3 C4 C5 120.3(2) . . ?
H4a C4 C5 119.83(15) . . ?
H4a C4 C3 119.83(16) . . ?
C7 C2 O2 123.9(2) . . ?
C3 C2 O2 115.7(2) . . ?
C3 C2 C7 120.4(2) . . ?
C31 C30 C29 120.3(2) . . ?
H30 C30 C29 119.87(15) . . ?
H30 C30 C31 119.87(14) . . ?
H61a O61 Na2 109.5 . . ?
H61b O61 Na2 109.3 . . ?
H61b O61 H61a 104.5 . . ?
C33 N34 C29 124.2(2) . . ?
H34 N34 C29 117.92(14) . . ?
H34 N34 C33 117.92(14) . . ?
C38 C37 C36 119.3(2) . . ?
H37 C37 C36 120.36(15) . . ?
H37 C37 C38 120.36(15) . . ?
C35 C36 C37 121.2(2) . . ?
H36 C36 C37 119.40(15) . . ?
H36 C36 C35 119.40(15) . . ?
C51 C52 C53 120.8(3) . . ?
H52 C52 C53 119.59(17) . . ?
H52 C52 C51 119.59(16) . . ?
C39 C40 C35 120.5(2) . . ?
H40 C40 C35 119.77(15) . . ?
H40 C40 C39 119.77(16) . . ?
C36 C35 C29 121.9(2) . . ?
C40 C35 C29 119.5(2) . . ?
C40 C35 C36 118.6(2) . . ?
C33 C32 C43 116.2(2) . . ?
C31 C32 C43 123.6(2) . . ?
C31 C32 C33 120.2(2) . . ?
C32 C43 O44 119.2(2) . . ?
C49 C43 O44 121.4(2) . . ?
C49 C43 C32 119.4(2) . . ?
C4 C5 C8 119.6(2) . . ?
C6 C5 C8 121.3(2) . . ?
C6 C5 C4 119.1(2) . . ?
C56 O55 Na2 118.31(18) . . ?
N34 C33 O48 119.9(2) . . ?
C32 C33 O48 123.8(2) . . ?
C32 C33 N34 116.4(2) . . ?
C15 C10 C9 120.1(2) . . ?
C11 C10 C9 116.9(2) . . ?
C11 C10 C15 122.9(2) . . ?
C15 C13 O18 120.8(2) . . ?
C14 C13 O18 120.6(2) . . ?
C14 C13 C15 118.4(2) . . ?
O47 C45 Na1 47.38(12) . . ?
O46 C45 Na1 115.62(17) . . ?
O46 C45 O47 126.6(2) . . ?
C31 C45 Na1 106.25(15) . . ?
C31 C45 O47 117.1(2) . . ?
C31 C45 O46 116.3(2) . . ?
H59a C59 N57 109.5 . . ?
H59b C59 N57 109.5 . . ?
H59b C59 H59a 109.5 . . ?
H59c C59 N57 109.5 . . ?
H59c C59 H59a 109.5 . . ?
H59c C59 H59b 109.5 . . ?
C37 C38 O41 124.6(2) . . ?
C39 C38 O41 115.1(2) . . ?
C39 C38 C37 120.3(2) . . ?
C6 C7 C2 119.3(2) . . ?
H7 C7 C2 120.37(15) . . ?
H7 C7 C6 120.37(16) . . ?
C51 C50 C49 119.9(3) . . ?
H50 C50 C49 120.03(16) . . ?
H50 C50 C51 120.03(17) . . ?
C18 C17 C16 119.4(3) . . ?
H17 C17 C16 120.31(17) . . ?
H17 C17 C18 120.31(17) . . ?
C20 C14 C13 119.6(2) . . ?
C16 C14 C13 120.7(2) . . ?
C16 C14 C20 119.5(2) . . ?
C2 C3 C4 120.0(2) . . ?
H3 C3 C4 119.99(16) . . ?
H3 C3 C2 119.99(15) . . ?
C50 C49 C43 119.5(2) . . ?
C54 C49 C43 120.6(2) . . ?
C54 C49 C50 119.9(2) . . ?
H58a C58 N57 109.5 . . ?
H58b C58 N57 109.5 . . ?
H58b C58 H58a 109.5 . . ?
H58c C58 N57 109.5 . . ?
H58c C58 H58a 109.5 . . ?
H58c C58 H58b 109.5 . . ?
C32 C31 C30 119.9(2) . . ?
C45 C31 C30 120.0(2) . . ?
C45 C31 C32 120.0(2) . . ?
O55 C56 N57 125.6(3) . . ?
H56 C56 N57 117.20(15) . . ?
H56 C56 O55 117.20(16) . . ?
C19 C20 C14 119.7(3) . . ?
H20 C20 C14 120.15(16) . . ?
H20 C20 C19 120.15(17) . . ?
C53 C54 C49 120.2(3) . . ?
H54 C54 C49 119.92(15) . . ?
H54 C54 C53 119.92(17) . . ?
N4 C12 O22 119.7(2) . . ?
C15 C12 O22 124.6(2) . . ?
C15 C12 N4 115.7(2) . . ?
C54 C53 C52 119.4(3) . . ?
H53 C53 C52 120.29(17) . . ?
H53 C53 C54 120.29(17) . . ?
C18 C19 C20 120.3(3) . . ?
H19 C19 C20 119.83(17) . . ?
H19 C19 C18 119.83(16) . . ?
C14 C16 C17 120.5(3) . . ?
H16 C16 C17 119.73(17) . . ?
H16 C16 C14 119.73(15) . . ?
H21a C21 O2 109.5 . . ?
H21b C21 O2 109.5 . . ?
H21b C21 H21a 109.5 . . ?
H21c C21 O2 109.5 . . ?
H21c C21 H21a 109.5 . . ?
H21c C21 H21b 109.5 . . ?
C38 C39 C40 120.2(3) . . ?
H39 C39 C40 119.90(16) . . ?
H39 C39 C38 119.90(16) . . ?
C7 C6 C5 121.0(2) . . ?
H6 C6 C5 119.52(15) . . ?
H6 C6 C7 119.52(16) . . ?
C50 C51 C52 119.8(3) . . ?
H51 C51 C52 120.12(16) . . ?
H51 C51 C50 120.12(17) . . ?
C19 C18 C17 120.5(3) . . ?
H18 C18 C17 119.76(17) . . ?
H18 C18 C19 119.76(16) . . ?
H1a C1 O41 109.5 . . ?
H1b C1 O41 109.5 . . ?
H1b C1 H1a 109.5 . . ?
H1c C1 O41 109.5 . . ?
H1c C1 H1a 109.5 . . ?
H1c C1 H1b 109.5 . . ?
H62a O62 Na1 109.4 . . ?
H62b O62 Na1 109.4 . . ?
H62b O62 H62a 104.5 . . ?
H63a O63 Na1 109.3 . . ?
H63b O63 Na1 109.3 . . ?
H63b O63 H63a 104.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Na1 O21 C11 O20 -0.68(15) 4_545 . . . ?
Na1 O21 C11 C10 177.56(12) 4_545 . . . ?
Na1 O47 C45 O46 92.80(16) . . . . ?
Na1 O47 C45 C31 -87.50(15) . . . . ?
Na1 C11 O21 Na2 78.80(12) . 4_445 4_445 . ?
Na1 C11 O20 Na2 -126.8(3) 4_545 . . . ?
Na1 O20 C11 O21 0.71(16) 4_545 . . . ?
Na1 O20 C11 C10 -177.55(12) 4_545 . . . ?
Na1 C45 O47 Na2 -96.66(13) . . . . ?
Na1 C45 C31 C30 -83.12(17) . . . . ?
Na1 C45 C31 C32 100.69(16) . . . . ?
Na2 O21 C11 O20 -79.5(2) 4_545 . . . ?
Na2 O21 C11 C10 98.8(2) 4_545 . . . ?
Na2 O47 C45 O46 -3.9(2) . . . . ?
Na2 O47 C45 C31 175.85(18) . . . . ?
Na2 O20 C11 O21 -126.1(4) . . . . ?
Na2 O20 C11 C10 55.6(5) . . . . ?
Na2 O55 C56 N57 171.44(18) . . . . ?
O22 C12 N4 C8 -179.5(2) . . . . ?
O22 C12 C15 C10 -175.2(3) . . . . ?
O22 C12 C15 C13 5.9(3) . . . . ?
O41 C38 C37 C36 -178.5(3) . . . . ?
O41 C38 C39 C40 177.4(2) . . . . ?
O48 C33 N34 C29 -179.4(2) . . . . ?
O48 C33 C32 C43 1.2(3) . . . . ?
O48 C33 C32 C31 178.3(2) . . . . ?
O2 C2 C7 C6 179.4(3) . . . . ?
O2 C2 C3 C4 -179.1(2) . . . . ?
N4 C8 C9 C10 2.3(3) . . . . ?
N4 C8 C5 C4 -147.4(2) . . . . ?
N4 C8 C5 C6 33.7(3) . . . . ?
N4 C12 C15 C10 3.6(3) . . . . ?
N4 C12 C15 C13 -175.4(2) . . . . ?
O21 C11 C10 C9 -102.1(2) . . . . ?
O21 C11 C10 C15 76.0(3) . . . . ?
O44 C43 C32 C33 110.8(2) . . . . ?
O44 C43 C32 C31 -66.2(3) . . . . ?
O44 C43 C49 C50 -8.0(3) . . . . ?
O44 C43 C49 C54 170.4(2) . . . . ?
O47 C45 C31 C30 -33.1(3) . . . . ?
O47 C45 C31 C32 150.7(2) . . . . ?
C9 C8 C5 C4 33.5(3) . . . . ?
C9 C8 C5 C6 -145.5(3) . . . . ?
C9 C10 C15 C13 173.2(2) . . . . ?
C9 C10 C15 C12 -5.8(3) . . . . ?
C9 C10 C11 O20 76.3(2) . . . . ?
O46 C45 C31 C30 146.6(2) . . . . ?
O46 C45 C31 C32 -29.6(3) . . . . ?
O18 C13 C15 C10 47.9(3) . . . . ?
O18 C13 C15 C12 -133.1(3) . . . . ?
O18 C13 C14 C20 24.2(3) . . . . ?
O18 C13 C14 C16 -150.8(3) . . . . ?
C15 C10 C11 O20 -105.6(3) . . . . ?
C15 C13 C14 C20 -160.7(2) . . . . ?
C15 C13 C14 C16 24.3(3) . . . . ?
C29 C30 C31 C32 2.2(3) . . . . ?
C29 C30 C31 C45 -174.0(2) . . . . ?
C29 N34 C33 C32 1.0(3) . . . . ?
C29 C35 C36 C37 178.7(2) . . . . ?
C29 C35 C40 C39 -179.9(2) . . . . ?
C8 C5 C4 C3 -178.8(2) . . . . ?
C8 C5 C6 C7 179.1(2) . . . . ?
C4 C5 C6 C7 0.2(3) . . . . ?
C4 C3 C2 C7 0.4(3) . . . . ?
C2 C7 C6 C5 -0.3(3) . . . . ?
C30 C31 C32 C43 177.5(2) . . . . ?
C30 C31 C32 C33 0.7(3) . . . . ?
N34 C33 C32 C43 -179.3(2) . . . . ?
N34 C33 C32 C31 -2.2(3) . . . . ?
C37 C36 C35 C40 -0.5(3) . . . . ?
C37 C38 C39 C40 -1.9(3) . . . . ?
C36 C35 C40 C39 -0.6(3) . . . . ?
C52 C53 C54 C49 0.1(3) . . . . ?
C52 C51 C50 C49 0.5(3) . . . . ?
C32 C43 C49 C50 170.5(2) . . . . ?
C32 C43 C49 C54 -11.1(3) . . . . ?
C43 C49 C50 C51 177.1(2) . . . . ?
C43 C49 C54 C53 -177.3(2) . . . . ?
C13 C14 C20 C19 -173.4(2) . . . . ?
C13 C14 C16 C17 173.2(3) . . . . ?
C50 C49 C54 C53 1.0(3) . . . . ?
C17 C16 C14 C20 -1.8(3) . . . . ?
C17 C18 C19 C20 -0.1(3) . . . . ?
C14 C20 C19 C18 -0.8(3) . . . . ?


_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 1.322
_oxdiff_exptl_absorpt_empirical_full_min 0.720
