# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2016

####################################################################### 
# 
# 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_C1
_database_code_depnum_ccdc_archive 'CCDC 1482013'
_audit_update_record             
;
2016-05-26 deposited with the CCDC.
2016-07-18 downloaded from the CCDC.
;
_audit_creation_date             2016-05-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C72 H60 N8 Na4 O4'
_chemical_formula_sum            'C72 H60 N8 Na4 O4'
_chemical_formula_weight         1193.24
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   14.787(3)
_cell_length_b                   15.067(3)
_cell_length_c                   18.853(4)
_cell_angle_alpha                81.79(3)
_cell_angle_beta                 71.41(3)
_cell_angle_gamma                89.01(3)
_cell_volume                     3938.6(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12984
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4830
_cell_measurement_theta_min      1.1517
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.006
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_av_unetI/netI     0.1087
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            33902
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.15
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 40.0610
	          2theta: -19.9474
scan:
	Number of images: 330
	           Slice: -110.0000 - 55.0000
	     Image width: 0.5000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 270.0000
	             XTD: 40.0610
	          2theta: -19.9474
;
_diffrn_measurement_device       
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details 
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       dtprofit.ref
_diffrn_number_total             17619
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.0431
_diffrn_orient_matrix_UB_12      -0.0569
_diffrn_orient_matrix_UB_13      -0.0016
_diffrn_orient_matrix_UB_21      0.0477
_diffrn_orient_matrix_UB_22      -0.0378
_diffrn_orient_matrix_UB_23      -0.0282
_diffrn_orient_matrix_UB_31      0.0224
_diffrn_orient_matrix_UB_32      0.0043
_diffrn_orient_matrix_UB_33      0.0517
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           30.0000
_diffrn_source_power             1.5000
_diffrn_source_voltage           50.0000
_diffrn_special_details          
;
 ?
;
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                9031
_reflns_number_total             17616
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_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    
;
????
;
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     801
_refine_ls_number_reflns         17616
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1438
_refine_ls_R_factor_gt           0.0882
_refine_ls_restrained_S_all      0.972
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1313P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2331
_refine_ls_wR_factor_ref         0.2651
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C28(H28), C3(H3), C25(H25), C2(H2), C64(H64), C31(H31), C61(H61),
 C57(H57), C21(H21), C60(H60), C24(H24), C42(H42), C5(H5), C23(H23), C20(H20),
 C59(H59), C6(H6), C13(H13), C39(H39), C7(H7), C15(H15), C41(H41), C56(H56),
 C32(H32), C38(H38), C67(H67), C33(H33), C46(H46), C14(H14), C68(H68), C51(H51),
  C69(H69), C43(H43), C49(H49), C50(H50)
2.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C62(H62A,H62B,H62C), C71(H71A,H71B,H71C), C18(H18A,H18B,
 H18C), C53(H53A,H53B,H53C), C72(H72A,H72B,H72C), C36(H36A,H36B,H36C), C54(H54A,
 H54B,H54C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
O2 O 0.61462(16) 0.21682(15) 0.38891(13) 0.0380(5) Uani 1 d . . .
O1 O 0.67807(16) 0.39283(15) 0.26317(14) 0.0400(6) Uani 1 d . . .
O4 O 0.75678(16) 0.20660(16) 0.20601(13) 0.0387(6) Uani 1 d . . .
O3 O 0.52367(16) 0.23485(16) 0.24948(13) 0.0393(5) Uani 1 d . . .
N5 N 0.56889(19) 0.30034(19) 0.09910(15) 0.0364(6) Uani 1 d . . .
N4 N 0.6699(2) -0.03413(19) 0.26237(15) 0.0392(7) Uani 1 d . . .
N6 N 0.7346(2) 0.4052(2) 0.02774(17) 0.0437(7) Uani 1 d . . .
N3 N 0.6342(2) 0.03742(19) 0.39533(15) 0.0367(6) Uani 1 d . . .
N8 N 0.8909(2) 0.3086(2) 0.37362(18) 0.0457(7) Uani 1 d . . .
N1 N 0.51839(18) 0.48193(17) 0.32683(14) 0.0318(6) Uani 1 d . . .
N7 N 0.91136(18) 0.22235(19) 0.25153(15) 0.0352(6) Uani 1 d . . .
N2 N 0.36119(19) 0.38369(19) 0.42669(15) 0.0362(6) Uani 1 d . . .
C8 C 0.6789(2) 0.4799(2) 0.24543(19) 0.0366(8) Uani 1 d . . .
C44 C 0.4698(2) 0.2122(2) 0.21200(19) 0.0359(7) Uani 1 d . . .
C48 C 0.9031(3) 0.4249(3) -0.0422(3) 0.0687(13) Uani 1 d . . .
C4A C 0.8348(2) 0.1711(2) 0.17017(19) 0.0396(8) Uani 1 d . . .
C17 C 0.3355(4) 0.3924(4) 0.5848(3) 0.0709(13) Uani 1 d . . .
H17A H 0.3998 0.3757 0.5608 0.106 Uiso 1 calc . . GR
H17B H 0.3204 0.3790 0.6387 0.106 Uiso 1 calc . . GR
H17C H 0.3295 0.4555 0.5709 0.106 Uiso 1 calc . . GR
C63 C 0.9205(2) 0.1795(2) 0.19314(18) 0.0357(7) Uani 1 d . . .
C10 C 0.3590(2) 0.4686(2) 0.4147(2) 0.0379(8) Uani 1 d . . .
H10 H 0.3052 0.4970 0.4415 0.046 Uiso 1 calc . . R
C1 C 0.4398(2) 0.5242(2) 0.3593(2) 0.0383(8) Uani 1 d . . .
C28 C 0.6618(3) -0.0845(2) 0.3234(2) 0.0414(8) Uani 1 d . . .
H28 H 0.6679 -0.1460 0.3226 0.050 Uiso 1 calc . . R
C29 C 0.6982(3) -0.0729(2) 0.19368(19) 0.0392(8) Uani 1 d . . .
C58 C 1.0080(2) 0.1396(2) 0.15368(19) 0.0406(8) Uani 1 d . . .
C4 C 0.5923(2) 0.6228(2) 0.25676(19) 0.0366(7) Uani 1 d . . .
C11 C 0.2802(2) 0.3379(2) 0.4839(2) 0.0390(8) Uani 1 d . . .
C3 C 0.5074(3) 0.6653(2) 0.2916(2) 0.0455(9) Uani 1 d . . .
H3 H 0.5031 0.7269 0.2798 0.055 Uiso 1 calc . . R
C26 C 0.6102(2) 0.1694(2) 0.45423(18) 0.0324(7) Uani 1 d . . .
C9 C 0.5933(2) 0.5293(2) 0.27753(18) 0.0339(7) Uani 1 d . . .
C27 C 0.6192(2) 0.0718(2) 0.45914(18) 0.0374(8) Uani 1 d . . .
C25 C 0.5953(3) 0.2048(2) 0.5207(2) 0.0460(9) Uani 1 d . . .
H25 H 0.5872 0.2662 0.5203 0.055 Uiso 1 calc . . R
C2 C 0.4315(3) 0.6169(2) 0.3425(2) 0.0418(8) Uani 1 d . . .
H2 H 0.3754 0.6448 0.3657 0.050 Uiso 1 calc . . R
C64 C 0.9713(3) 0.2792(3) 0.3389(2) 0.0460(9) Uani 1 d . . .
H64 H 1.0232 0.2891 0.3549 0.055 Uiso 1 calc . . R
C19 C 0.6430(2) -0.0502(2) 0.39683(18) 0.0359(8) Uani 1 d . . .
C31 C 0.6620(3) -0.1011(3) 0.0837(2) 0.0497(9) Uani 1 d . . .
H31 H 0.6199 -0.0998 0.0560 0.060 Uiso 1 calc . . R
C45 C 0.4928(2) 0.2434(2) 0.13161(19) 0.0367(8) Uani 1 d . . .
C61 C 0.8445(3) 0.1249(3) 0.1098(2) 0.0444(9) Uani 1 d . . .
H61 H 0.7918 0.1173 0.0942 0.053 Uiso 1 calc . . R
C34 C 0.7904(2) -0.1068(2) 0.16490(19) 0.0371(8) Uani 1 d . . .
C57 C 1.0856(3) 0.1499(3) 0.1795(2) 0.0473(9) Uani 1 d . . .
H57 H 1.1439 0.1252 0.1564 0.057 Uiso 1 calc . . R
C55 C 0.9852(3) 0.2311(2) 0.2755(2) 0.0435(8) Uani 1 d . . .
C37 C 0.5902(3) 0.3350(3) 0.0260(2) 0.0476(9) Uani 1 d . . .
C16 C 0.2680(3) 0.3408(3) 0.5599(2) 0.0457(9) Uani 1 d . . .
C21 C 0.6242(3) -0.0734(2) 0.5289(2) 0.0464(9) Uani 1 d . . .
H21 H 0.6221 -0.1108 0.5731 0.056 Uiso 1 calc . . R
C40 C 0.4335(3) 0.2172(3) 0.0895(2) 0.0484(9) Uani 1 d . . .
C47 C 0.8152(3) 0.4626(2) -0.0123(2) 0.0456(9) Uani 1 d . . .
C65 C 0.8854(3) 0.3538(3) 0.4376(3) 0.0519(10) Uani 1 d . . .
C60 C 0.9336(3) 0.0886(2) 0.0710(2) 0.0463(9) Uani 1 d . . .
H60 H 0.9378 0.0605 0.0293 0.056 Uiso 1 calc . . R
C24 C 0.5922(3) 0.1514(3) 0.5880(2) 0.0504(10) Uani 1 d . . .
H24 H 0.5832 0.1785 0.6310 0.061 Uiso 1 calc . . R
C42 C 0.3356(3) 0.1260(3) 0.2015(2) 0.0511(10) Uani 1 d . . .
H42 H 0.2843 0.0857 0.2250 0.061 Uiso 1 calc . . R
C5 C 0.6752(3) 0.6712(3) 0.2071(2) 0.0489(9) Uani 1 d . . .
H5 H 0.6751 0.7330 0.1937 0.059 Uiso 1 calc . . R
C30 C 0.6351(3) -0.0668(2) 0.1521(2) 0.0446(9) Uani 1 d . . .
C23 C 0.6017(3) 0.0618(3) 0.5932(2) 0.0532(10) Uani 1 d . . .
H23 H 0.6004 0.0283 0.6389 0.064 Uiso 1 calc . . R
C20 C 0.6376(3) -0.1091(2) 0.4632(2) 0.0460(9) Uani 1 d . . .
H20 H 0.6429 -0.1706 0.4627 0.055 Uiso 1 calc . . R
C59 C 1.0127(3) 0.0937(3) 0.0931(2) 0.0437(9) Uani 1 d . . .
H59 H 1.0689 0.0671 0.0681 0.052 Uiso 1 calc . . R
C6 C 0.7559(3) 0.6234(3) 0.1795(2) 0.0584(11) Uani 1 d . . .
H6 H 0.8112 0.6543 0.1478 0.070 Uiso 1 calc . . R
C13 C 0.1399(3) 0.2435(3) 0.5177(3) 0.0569(11) Uani 1 d . . .
H13 H 0.0973 0.2106 0.5038 0.068 Uiso 1 calc . . R
C39 C 0.4603(3) 0.2550(3) 0.0137(2) 0.0557(11) Uani 1 d . . .
H39 H 0.4253 0.2395 -0.0161 0.067 Uiso 1 calc . . R
C7 C 0.7580(3) 0.5308(3) 0.1970(2) 0.0533(10) Uani 1 d . . .
H7 H 0.8142 0.5019 0.1758 0.064 Uiso 1 calc . . R
C15 C 0.1885(3) 0.2922(3) 0.6140(2) 0.0605(12) Uani 1 d . . .
H15 H 0.1790 0.2920 0.6652 0.073 Uiso 1 calc . . R
C66 C 0.8981(3) 0.4462(3) 0.4253(3) 0.0537(10) Uani 1 d . . .
C41 C 0.3568(3) 0.1579(3) 0.1265(3) 0.0541(10) Uani 1 d . . .
H41 H 0.3192 0.1395 0.0997 0.065 Uiso 1 calc . . R
C56 C 1.0757(3) 0.1961(3) 0.2386(2) 0.0524(10) Uani 1 d . . .
H56 H 1.1276 0.2048 0.2548 0.063 Uiso 1 calc . . R
C70 C 0.8627(3) 0.3029(3) 0.5103(2) 0.0542(10) Uani 1 d . . .
C12 C 0.2166(3) 0.2895(2) 0.4619(2) 0.0448(9) Uani 1 d . . .
C32 C 0.7511(3) -0.1368(3) 0.0568(2) 0.0495(9) Uani 1 d . . .
H32 H 0.7680 -0.1605 0.0116 0.059 Uiso 1 calc . . R
C38 C 0.5362(3) 0.3140(3) -0.0184(2) 0.0574(11) Uani 1 d . . .
H38 H 0.5516 0.3396 -0.0688 0.069 Uiso 1 calc . . R
C67 C 0.8898(3) 0.4881(3) 0.4889(3) 0.0722(15) Uani 1 d . . .
H67 H 0.8982 0.5501 0.4827 0.087 Uiso 1 calc . . R
C33 C 0.8146(3) -0.1378(2) 0.0961(2) 0.0496(10) Uani 1 d . . .
H33 H 0.8752 -0.1598 0.0761 0.060 Uiso 1 calc . . R
C46 C 0.6767(3) 0.3929(3) -0.0080(2) 0.0485(9) Uani 1 d . . .
H46 H 0.6896 0.4216 -0.0573 0.058 Uiso 1 calc . . R
C62 C 0.8625(3) -0.1053(3) 0.2071(2) 0.0576(11) Uani 1 d . . .
H62A H 0.8702 -0.0453 0.2163 0.086 Uiso 1 calc . . GR
H62B H 0.9227 -0.1253 0.1771 0.086 Uiso 1 calc . . GR
H62C H 0.8400 -0.1444 0.2544 0.086 Uiso 1 calc . . GR
C14 C 0.1259(4) 0.2458(3) 0.5928(3) 0.0665(13) Uani 1 d . . .
H14 H 0.0734 0.2156 0.6293 0.080 Uiso 1 calc . . R
C71 C 0.8488(4) 0.2023(3) 0.5204(3) 0.0757(14) Uani 1 d . . .
H71A H 0.8204 0.1868 0.4845 0.114 Uiso 1 calc . . GR
H71B H 0.8077 0.1815 0.5708 0.114 Uiso 1 calc . . GR
H71C H 0.9096 0.1746 0.5125 0.114 Uiso 1 calc . . GR
C68 C 0.8694(3) 0.4397(4) 0.5611(3) 0.0694(13) Uani 1 d . . .
H68 H 0.8648 0.4685 0.6025 0.083 Uiso 1 calc . . R
C18 C 0.2316(3) 0.2895(3) 0.3793(2) 0.0632(12) Uani 1 d . . .
H18A H 0.2137 0.3462 0.3581 0.095 Uiso 1 calc . . GR
H18B H 0.1930 0.2424 0.3733 0.095 Uiso 1 calc . . GR
H18C H 0.2976 0.2800 0.3537 0.095 Uiso 1 calc . . GR
C53 C 0.7112(4) 0.5979(3) 0.0120(3) 0.0760(14) Uani 1 d . . .
H53A H 0.6680 0.5819 -0.0132 0.114 Uiso 1 calc . . GR
H53B H 0.7191 0.6620 0.0049 0.114 Uiso 1 calc . . GR
H53C H 0.6857 0.5760 0.0650 0.114 Uiso 1 calc . . GR
C51 C 0.8868(4) 0.6099(3) -0.0589(3) 0.0738(14) Uani 1 d . . .
H51 H 0.8818 0.6720 -0.0642 0.089 Uiso 1 calc . . R
C72 C 0.9199(4) 0.4960(3) 0.3473(3) 0.097(2) Uani 1 d . . .
H72A H 0.9750 0.4715 0.3142 0.145 Uiso 1 calc . . GR
H72B H 0.9324 0.5582 0.3477 0.145 Uiso 1 calc . . GR
H72C H 0.8663 0.4904 0.3297 0.145 Uiso 1 calc . . GR
C69 C 0.8564(3) 0.3499(4) 0.5696(3) 0.0706(14) Uani 1 d . . .
H69 H 0.8424 0.3178 0.6179 0.085 Uiso 1 calc . . R
C36 C 0.5384(3) -0.0264(4) 0.1815(3) 0.0727(14) Uani 1 d . . .
H36A H 0.5053 -0.0564 0.2314 0.109 Uiso 1 calc . . GR
H36B H 0.5021 -0.0333 0.1485 0.109 Uiso 1 calc . . GR
H36C H 0.5466 0.0362 0.1834 0.109 Uiso 1 calc . . GR
C52 C 0.8082(3) 0.5563(3) -0.0212(3) 0.0618(12) Uani 1 d . . .
C43 C 0.3894(2) 0.1527(2) 0.2434(2) 0.0437(9) Uani 1 d . . .
H43 H 0.3718 0.1305 0.2947 0.052 Uiso 1 calc . . R
C22 C 0.6136(3) 0.0194(2) 0.52941(19) 0.0434(9) Uani 1 d . . .
Na4 Na 0.76031(9) 0.28527(9) 0.31146(8) 0.0389(3) Uani 1 d . . .
Na2 Na 0.62524(10) 0.13159(9) 0.28623(7) 0.0395(3) Uani 1 d . . .
Na3 Na 0.67568(9) 0.32038(9) 0.16545(7) 0.0377(3) Uani 1 d . . .
Na1 Na 0.52587(9) 0.32085(8) 0.34275(7) 0.0366(3) Uani 1 d . . .
C49 C 0.9835(4) 0.4814(4) -0.0796(4) 0.110(2) Uani 1 d . . .
H49 H 1.0432 0.4570 -0.0978 0.132 Uiso 1 calc . . R
C54 C 0.9131(4) 0.3238(4) -0.0310(4) 0.099(2) Uani 1 d . . .
H54A H 0.8693 0.2983 0.0170 0.149 Uiso 1 calc . . GR
H54B H 0.9772 0.3101 -0.0323 0.149 Uiso 1 calc . . GR
H54C H 0.8991 0.2991 -0.0707 0.149 Uiso 1 calc . . GR
C50 C 0.9742(5) 0.5724(5) -0.0892(4) 0.114(2) Uani 1 d . . .
H50 H 1.0272 0.6094 -0.1164 0.137 Uiso 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
O2 C26 1.315(4) . ?
O2 Na4 2.341(3) . ?
O2 Na2 2.435(3) . ?
O2 Na1 2.281(2) . ?
O1 C8 1.305(4) . ?
O1 Na4 2.269(2) . ?
O1 Na3 2.281(3) . ?
O1 Na1 2.441(3) . ?
O4 C4A 1.287(4) . ?
O4 Na4 2.470(3) . ?
O4 Na2 2.250(3) . ?
O4 Na3 2.259(3) . ?
O3 C44 1.299(4) . ?
O3 Na2 2.331(3) . ?
O3 Na3 2.543(3) . ?
O3 Na1 2.337(3) . ?
N5 C45 1.349(4) . ?
N5 C37 1.340(4) . ?
N5 Na3 2.352(3) . ?
N4 C28 1.257(4) . ?
N4 C29 1.434(4) . ?
N4 Na2 2.636(3) . ?
N6 C47 1.420(5) . ?
N6 C46 1.277(5) . ?
N6 Na3 2.604(3) . ?
N3 C27 1.330(4) . ?
N3 C19 1.322(4) . ?
N3 Na2 2.365(3) . ?
N8 C64 1.267(4) . ?
N8 C65 1.448(5) . ?
N8 Na4 2.610(3) . ?
N1 C1 1.327(4) . ?
N1 C9 1.335(4) . ?
N1 Na1 2.408(3) . ?
N7 C63 1.323(4) . ?
N7 C55 1.324(4) . ?
N7 Na4 2.406(3) . ?
N2 C10 1.269(4) . ?
N2 C11 1.437(4) . ?
N2 Na1 2.687(3) . ?
C8 C9 1.459(4) . ?
C8 C7 1.393(5) . ?
C8 Na3 3.022(4) . ?
C44 C45 1.452(5) . ?
C44 C43 1.415(5) . ?
C48 C47 1.388(6) . ?
C48 C49 1.402(7) . ?
C48 C54 1.518(7) . ?
C4A C63 1.477(5) . ?
C4A C61 1.385(5) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17 C16 1.499(6) . ?
C63 C58 1.441(5) . ?
C10 H10 0.9300 . ?
C10 C1 1.486(5) . ?
C1 C2 1.399(5) . ?
C28 H28 0.9300 . ?
C28 C19 1.488(5) . ?
C29 C34 1.412(5) . ?
C29 C30 1.391(5) . ?
C58 C57 1.401(5) . ?
C58 C59 1.401(5) . ?
C4 C3 1.409(5) . ?
C4 C9 1.409(4) . ?
C4 C5 1.420(5) . ?
C11 C16 1.393(5) . ?
C11 C12 1.396(5) . ?
C3 H3 0.9300 . ?
C3 C2 1.361(5) . ?
C26 C27 1.467(5) . ?
C26 C25 1.384(5) . ?
C27 C22 1.421(5) . ?
C25 H25 0.9300 . ?
C25 C24 1.390(5) . ?
C2 H2 0.9300 . ?
C64 H64 0.9300 . ?
C64 C55 1.443(5) . ?
C19 C20 1.407(5) . ?
C31 H31 0.9300 . ?
C31 C30 1.394(5) . ?
C31 C32 1.382(5) . ?
C45 C40 1.450(5) . ?
C61 H61 0.9300 . ?
C61 C60 1.430(5) . ?
C34 C33 1.378(5) . ?
C34 C62 1.522(5) . ?
C57 H57 0.9300 . ?
C57 C56 1.365(6) . ?
C55 C56 1.427(5) . ?
C37 C38 1.395(5) . ?
C37 C46 1.470(5) . ?
C16 C15 1.418(6) . ?
C21 H21 0.9300 . ?
C21 C20 1.375(5) . ?
C21 C22 1.405(5) . ?
C40 C39 1.393(5) . ?
C40 C41 1.387(5) . ?
C47 C52 1.403(6) . ?
C65 C66 1.385(6) . ?
C65 C70 1.413(6) . ?
C60 H60 0.9300 . ?
C60 C59 1.368(5) . ?
C24 H24 0.9300 . ?
C24 C23 1.347(5) . ?
C42 H42 0.9300 . ?
C42 C41 1.363(6) . ?
C42 C43 1.386(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.376(5) . ?
C30 C36 1.511(5) . ?
C23 H23 0.9300 . ?
C23 C22 1.402(5) . ?
C20 H20 0.9300 . ?
C59 H59 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.389(5) . ?
C13 H13 0.9300 . ?
C13 C12 1.389(5) . ?
C13 C14 1.369(6) . ?
C39 H39 0.9300 . ?
C39 C38 1.365(6) . ?
C7 H7 0.9300 . ?
C15 H15 0.9300 . ?
C15 C14 1.359(6) . ?
C66 C67 1.404(6) . ?
C66 C72 1.490(7) . ?
C41 H41 0.9300 . ?
C56 H56 0.9300 . ?
C70 C71 1.509(6) . ?
C70 C69 1.384(6) . ?
C12 C18 1.502(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.369(6) . ?
C38 H38 0.9300 . ?
C67 H67 0.9300 . ?
C67 C68 1.392(7) . ?
C33 H33 0.9300 . ?
C46 H46 0.9300 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C14 H14 0.9300 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C68 H68 0.9300 . ?
C68 C69 1.349(7) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C53 C52 1.534(6) . ?
C51 H51 0.9300 . ?
C51 C52 1.361(6) . ?
C51 C50 1.383(8) . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C69 H69 0.9300 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C43 H43 0.9300 . ?
Na4 Na2 3.265(2) . ?
Na4 Na3 3.344(2) . ?
Na4 Na1 3.3728(19) . ?
Na2 Na3 3.312(2) . ?
Na2 Na1 3.339(2) . ?
Na3 Na1 3.371(2) . ?
C49 H49 0.9300 . ?
C49 C50 1.368(9) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C50 H50 0.9300 . ?

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
C26 O2 Na4 119.10(19) . . ?
C26 O2 Na2 115.98(19) . . ?
C26 O2 Na1 137.83(19) . . ?
Na4 O2 Na2 86.22(9) . . ?
Na1 O2 Na4 93.72(9) . . ?
Na1 O2 Na2 90.08(9) . . ?
C8 O1 Na4 139.9(2) . . ?
C8 O1 Na3 111.9(2) . . ?
C8 O1 Na1 116.55(19) . . ?
Na4 O1 Na3 94.58(10) . . ?
Na4 O1 Na1 91.38(10) . . ?
Na3 O1 Na1 91.04(10) . . ?
C4A O4 Na4 116.9(2) . . ?
C4A O4 Na2 125.9(2) . . ?
C4A O4 Na3 130.0(2) . . ?
Na2 O4 Na4 87.40(9) . . ?
Na2 O4 Na3 94.58(9) . . ?
Na3 O4 Na4 89.89(9) . . ?
C44 O3 Na2 120.4(2) . . ?
C44 O3 Na3 113.2(2) . . ?
C44 O3 Na1 142.2(2) . . ?
Na2 O3 Na3 85.51(9) . . ?
Na2 O3 Na1 91.36(9) . . ?
Na1 O3 Na3 87.28(9) . . ?
C45 N5 Na3 119.5(2) . . ?
C37 N5 C45 119.5(3) . . ?
C37 N5 Na3 120.3(2) . . ?
C28 N4 C29 118.2(3) . . ?
C28 N4 Na2 111.1(2) . . ?
C29 N4 Na2 130.6(2) . . ?
C47 N6 Na3 132.3(2) . . ?
C46 N6 C47 116.3(3) . . ?
C46 N6 Na3 111.3(2) . . ?
C27 N3 Na2 119.1(2) . . ?
C19 N3 C27 118.9(3) . . ?
C19 N3 Na2 121.5(2) . . ?
C64 N8 C65 117.2(3) . . ?
C64 N8 Na4 113.2(3) . . ?
C65 N8 Na4 129.6(2) . . ?
C1 N1 C9 119.3(3) . . ?
C1 N1 Na1 122.4(2) . . ?
C9 N1 Na1 118.0(2) . . ?
C63 N7 C55 119.9(3) . . ?
C63 N7 Na4 119.1(2) . . ?
C55 N7 Na4 120.9(2) . . ?
C10 N2 C11 116.7(3) . . ?
C10 N2 Na1 112.3(2) . . ?
C11 N2 Na1 130.9(2) . . ?
O1 C8 C9 119.7(3) . . ?
O1 C8 C7 124.0(3) . . ?
O1 C8 Na3 44.44(16) . . ?
C9 C8 Na3 122.3(2) . . ?
C7 C8 C9 116.3(3) . . ?
C7 C8 Na3 103.4(2) . . ?
O3 C44 C45 120.8(3) . . ?
O3 C44 C43 124.2(3) . . ?
C43 C44 C45 114.9(3) . . ?
C47 C48 C49 119.1(4) . . ?
C47 C48 C54 120.5(4) . . ?
C49 C48 C54 120.2(4) . . ?
O4 C4A C63 119.4(3) . . ?
O4 C4A C61 123.9(3) . . ?
C61 C4A C63 116.6(3) . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
N7 C63 C4A 117.0(3) . . ?
N7 C63 C58 123.2(3) . . ?
C58 C63 C4A 119.8(3) . . ?
N2 C10 H10 119.0 . . ?
N2 C10 C1 122.1(3) . . ?
C1 C10 H10 119.0 . . ?
N1 C1 C10 117.1(3) . . ?
N1 C1 C2 122.4(3) . . ?
C2 C1 C10 120.5(3) . . ?
N4 C28 H28 118.6 . . ?
N4 C28 C19 122.9(3) . . ?
C19 C28 H28 118.6 . . ?
C34 C29 N4 121.5(3) . . ?
C30 C29 N4 117.1(3) . . ?
C30 C29 C34 121.0(3) . . ?
C57 C58 C63 116.2(3) . . ?
C59 C58 C63 120.5(3) . . ?
C59 C58 C57 123.3(3) . . ?
C3 C4 C9 116.4(3) . . ?
C3 C4 C5 122.6(3) . . ?
C9 C4 C5 120.9(3) . . ?
C16 C11 N2 119.7(3) . . ?
C16 C11 C12 121.4(3) . . ?
C12 C11 N2 118.9(3) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 C4 120.6(3) . . ?
C2 C3 H3 119.7 . . ?
O2 C26 C27 119.1(3) . . ?
O2 C26 C25 124.5(3) . . ?
C25 C26 C27 116.3(3) . . ?
N1 C9 C8 117.0(3) . . ?
N1 C9 C4 122.8(3) . . ?
C4 C9 C8 120.3(3) . . ?
N3 C27 C26 116.6(3) . . ?
N3 C27 C22 123.5(3) . . ?
C22 C27 C26 119.9(3) . . ?
C26 C25 H25 119.0 . . ?
C26 C25 C24 122.0(3) . . ?
C24 C25 H25 119.0 . . ?
C1 C2 H2 120.7 . . ?
C3 C2 C1 118.5(3) . . ?
C3 C2 H2 120.7 . . ?
N8 C64 H64 118.8 . . ?
N8 C64 C55 122.4(4) . . ?
C55 C64 H64 118.8 . . ?
N3 C19 C28 116.4(3) . . ?
N3 C19 C20 122.8(3) . . ?
C20 C19 C28 120.8(3) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C32 C31 C30 120.3(4) . . ?
N5 C45 C44 117.1(3) . . ?
N5 C45 C40 122.0(3) . . ?
C40 C45 C44 120.9(3) . . ?
C4A C61 H61 119.2 . . ?
C4A C61 C60 121.5(4) . . ?
C60 C61 H61 119.2 . . ?
C29 C34 C62 120.8(3) . . ?
C33 C34 C29 118.3(3) . . ?
C33 C34 C62 120.8(3) . . ?
C58 C57 H57 120.1 . . ?
C56 C57 C58 119.9(3) . . ?
C56 C57 H57 120.1 . . ?
N7 C55 C64 117.4(3) . . ?
N7 C55 C56 121.0(3) . . ?
C56 C55 C64 121.6(4) . . ?
N5 C37 C38 122.1(4) . . ?
N5 C37 C46 117.5(3) . . ?
C38 C37 C46 120.3(3) . . ?
C11 C16 C17 122.3(4) . . ?
C11 C16 C15 117.2(4) . . ?
C15 C16 C17 120.5(4) . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.3(3) . . ?
C22 C21 H21 119.9 . . ?
C39 C40 C45 115.4(3) . . ?
C41 C40 C45 118.8(4) . . ?
C41 C40 C39 125.7(4) . . ?
C48 C47 N6 118.9(3) . . ?
C48 C47 C52 119.6(4) . . ?
C52 C47 N6 121.5(4) . . ?
C66 C65 N8 118.3(4) . . ?
C66 C65 C70 122.6(4) . . ?
C70 C65 N8 119.0(4) . . ?
C61 C60 H60 118.8 . . ?
C59 C60 C61 122.4(4) . . ?
C59 C60 H60 118.8 . . ?
C25 C24 H24 118.8 . . ?
C23 C24 C25 122.4(3) . . ?
C23 C24 H24 118.8 . . ?
C41 C42 H42 119.5 . . ?
C41 C42 C43 121.0(4) . . ?
C43 C42 H42 119.5 . . ?
C4 C5 H5 121.2 . . ?
C6 C5 C4 117.7(3) . . ?
C6 C5 H5 121.2 . . ?
C29 C30 C31 118.5(3) . . ?
C29 C30 C36 120.7(3) . . ?
C31 C30 C36 120.7(4) . . ?
C24 C23 H23 120.1 . . ?
C24 C23 C22 119.8(3) . . ?
C22 C23 H23 120.1 . . ?
C19 C20 H20 120.8 . . ?
C21 C20 C19 118.4(3) . . ?
C21 C20 H20 120.8 . . ?
C58 C59 H59 120.5 . . ?
C60 C59 C58 119.1(3) . . ?
C60 C59 H59 120.5 . . ?
C5 C6 H6 118.7 . . ?
C5 C6 C7 122.7(4) . . ?
C7 C6 H6 118.7 . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C14 C13 C12 121.2(4) . . ?
C40 C39 H39 118.9 . . ?
C38 C39 C40 122.2(4) . . ?
C38 C39 H39 118.9 . . ?
C8 C7 H7 118.9 . . ?
C6 C7 C8 122.2(3) . . ?
C6 C7 H7 118.9 . . ?
C16 C15 H15 119.2 . . ?
C14 C15 C16 121.5(4) . . ?
C14 C15 H15 119.2 . . ?
C65 C66 C67 116.7(4) . . ?
C65 C66 C72 119.9(4) . . ?
C67 C66 C72 123.4(4) . . ?
C40 C41 H41 119.5 . . ?
C42 C41 C40 121.0(4) . . ?
C42 C41 H41 119.5 . . ?
C57 C56 C55 119.8(4) . . ?
C57 C56 H56 120.1 . . ?
C55 C56 H56 120.1 . . ?
C65 C70 C71 120.3(4) . . ?
C69 C70 C65 116.5(4) . . ?
C69 C70 C71 123.2(4) . . ?
C11 C12 C18 119.6(3) . . ?
C13 C12 C11 118.6(4) . . ?
C13 C12 C18 121.8(4) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.7(3) . . ?
C33 C32 H32 119.7 . . ?
C37 C38 H38 120.6 . . ?
C39 C38 C37 118.8(4) . . ?
C39 C38 H38 120.6 . . ?
C66 C67 H67 119.0 . . ?
C68 C67 C66 122.1(4) . . ?
C68 C67 H67 119.0 . . ?
C34 C33 H33 119.4 . . ?
C32 C33 C34 121.1(4) . . ?
C32 C33 H33 119.4 . . ?
N6 C46 C37 122.6(3) . . ?
N6 C46 H46 118.7 . . ?
C37 C46 H46 118.7 . . ?
C34 C62 H62A 109.5 . . ?
C34 C62 H62B 109.5 . . ?
C34 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.1(4) . . ?
C15 C14 H14 120.0 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C67 C68 H68 120.8 . . ?
C69 C68 C67 118.4(5) . . ?
C69 C68 H68 120.8 . . ?
C12 C18 H18A 109.5 . . ?
C12 C18 H18B 109.5 . . ?
C12 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
C52 C51 H51 119.9 . . ?
C52 C51 C50 120.1(5) . . ?
C50 C51 H51 119.9 . . ?
C66 C72 H72A 109.5 . . ?
C66 C72 H72B 109.5 . . ?
C66 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C70 C69 H69 118.2 . . ?
C68 C69 C70 123.7(5) . . ?
C68 C69 H69 118.2 . . ?
C30 C36 H36A 109.5 . . ?
C30 C36 H36B 109.5 . . ?
C30 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C47 C52 C53 119.6(4) . . ?
C51 C52 C47 120.3(4) . . ?
C51 C52 C53 120.1(4) . . ?
C44 C43 H43 118.4 . . ?
C42 C43 C44 123.2(4) . . ?
C42 C43 H43 118.4 . . ?
C21 C22 C27 116.2(3) . . ?
C23 C22 C27 119.6(3) . . ?
C23 C22 C21 124.2(3) . . ?
O2 Na4 O4 91.35(9) . . ?
O2 Na4 N8 117.97(10) . . ?
O2 Na4 N7 131.13(10) . . ?
O2 Na4 Na2 48.10(7) . . ?
O2 Na4 Na3 90.31(7) . . ?
O2 Na4 Na1 42.45(6) . . ?
O1 Na4 O2 88.80(9) . . ?
O1 Na4 O4 85.33(9) . . ?
O1 Na4 N8 127.30(11) . . ?
O1 Na4 N7 129.73(11) . . ?
O1 Na4 Na2 89.56(8) . . ?
O1 Na4 Na3 42.85(7) . . ?
O1 Na4 Na1 46.35(7) . . ?
O4 Na4 N8 133.39(10) . . ?
O4 Na4 Na2 43.50(7) . . ?
O4 Na4 Na3 42.49(6) . . ?
O4 Na4 Na1 87.39(7) . . ?
N8 Na4 Na2 142.60(8) . . ?
N8 Na4 Na3 151.36(9) . . ?
N8 Na4 Na1 138.89(9) . . ?
N7 Na4 O4 67.52(9) . . ?
N7 Na4 N8 65.92(10) . . ?
N7 Na4 Na2 97.07(9) . . ?
N7 Na4 Na3 99.79(8) . . ?
N7 Na4 Na1 154.73(9) . . ?
Na2 Na4 Na3 60.15(5) . . ?
Na2 Na4 Na1 60.38(4) . . ?
Na3 Na4 Na1 60.25(4) . . ?
O2 Na2 N4 134.54(9) . . ?
O2 Na2 Na4 45.68(7) . . ?
O2 Na2 Na3 89.44(7) . . ?
O2 Na2 Na1 43.09(6) . . ?
O4 Na2 O2 94.51(10) . . ?
O4 Na2 O3 92.69(9) . . ?
O4 Na2 N4 100.28(10) . . ?
O4 Na2 N3 119.90(11) . . ?
O4 Na2 Na4 49.10(7) . . ?
O4 Na2 Na3 42.82(7) . . ?
O4 Na2 Na1 91.94(8) . . ?
O3 Na2 O2 87.32(9) . . ?
O3 Na2 N4 133.98(10) . . ?
O3 Na2 N3 139.75(11) . . ?
O3 Na2 Na4 93.96(8) . . ?
O3 Na2 Na3 49.95(7) . . ?
O3 Na2 Na1 44.40(7) . . ?
N4 Na2 Na4 127.52(8) . . ?
N4 Na2 Na3 129.40(8) . . ?
N4 Na2 Na1 167.77(8) . . ?
N3 Na2 O2 68.52(9) . . ?
N3 Na2 N4 66.81(10) . . ?
N3 Na2 Na4 91.29(9) . . ?
N3 Na2 Na3 152.39(9) . . ?
N3 Na2 Na1 106.95(9) . . ?
Na4 Na2 Na3 61.11(5) . . ?
Na4 Na2 Na1 61.42(4) . . ?
Na3 Na2 Na1 60.90(4) . . ?
O1 Na3 O3 90.05(9) . . ?
O1 Na3 N5 137.18(10) . . ?
O1 Na3 N6 119.51(11) . . ?
O1 Na3 C8 23.62(8) . . ?
O1 Na3 Na4 42.57(6) . . ?
O1 Na3 Na2 88.16(7) . . ?
O1 Na3 Na1 46.39(7) . . ?
O4 Na3 O1 90.20(9) . . ?
O4 Na3 O3 87.07(9) . . ?
O4 Na3 N5 122.85(11) . . ?
O4 Na3 N6 122.21(10) . . ?
O4 Na3 C8 110.40(10) . . ?
O4 Na3 Na4 47.62(7) . . ?
O4 Na3 Na2 42.61(7) . . ?
O4 Na3 Na1 90.96(8) . . ?
O3 Na3 N6 135.45(10) . . ?
O3 Na3 C8 102.78(10) . . ?
O3 Na3 Na4 88.28(7) . . ?
O3 Na3 Na2 44.54(6) . . ?
O3 Na3 Na1 43.82(6) . . ?
N5 Na3 O3 67.76(9) . . ?
N5 Na3 N6 68.05(10) . . ?
N5 Na3 C8 124.49(10) . . ?
N5 Na3 Na4 155.57(9) . . ?
N5 Na3 Na2 98.63(9) . . ?
N5 Na3 Na1 101.78(8) . . ?
N6 Na3 C8 97.31(10) . . ?
N6 Na3 Na4 136.20(9) . . ?
N6 Na3 Na2 150.88(9) . . ?
N6 Na3 Na1 146.01(8) . . ?
C8 Na3 Na4 63.78(7) . . ?
C8 Na3 Na2 111.23(8) . . ?
C8 Na3 Na1 60.65(8) . . ?
Na4 Na3 Na1 60.30(4) . . ?
Na2 Na3 Na4 58.74(4) . . ?
Na2 Na3 Na1 59.94(5) . . ?
O2 Na1 O1 86.10(9) . . ?
O2 Na1 O3 90.89(9) . . ?
O2 Na1 N1 135.83(11) . . ?
O2 Na1 N2 124.42(10) . . ?
O2 Na1 Na4 43.83(7) . . ?
O2 Na1 Na2 46.83(7) . . ?
O2 Na1 Na3 90.65(8) . . ?
O1 Na1 N2 133.24(10) . . ?
O1 Na1 Na4 42.27(6) . . ?
O1 Na1 Na2 85.02(7) . . ?
O1 Na1 Na3 42.58(7) . . ?
O3 Na1 O1 91.33(9) . . ?
O3 Na1 N1 123.45(10) . . ?
O3 Na1 N2 119.15(10) . . ?
O3 Na1 Na4 91.11(7) . . ?
O3 Na1 Na2 44.25(6) . . ?
O3 Na1 Na3 48.90(7) . . ?
N1 Na1 O1 68.05(9) . . ?
N1 Na1 N2 65.59(10) . . ?
N1 Na1 Na4 103.19(8) . . ?
N1 Na1 Na2 151.22(8) . . ?
N1 Na1 Na3 92.96(8) . . ?
N2 Na1 Na4 149.35(8) . . ?
N2 Na1 Na2 141.68(8) . . ?
N2 Na1 Na3 144.72(8) . . ?
Na2 Na1 Na4 58.20(5) . . ?
Na2 Na1 Na3 59.16(5) . . ?
Na3 Na1 Na4 59.45(4) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 C48 120.0(5) . . ?
C50 C49 H49 120.0 . . ?
C48 C54 H54A 109.5 . . ?
C48 C54 H54B 109.5 . . ?
C48 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C51 C50 H50 119.7 . . ?
C49 C50 C51 120.7(5) . . ?
C49 C50 H50 119.7 . . ?

_olex2_submission_special_instructions 'No special instructions were received'


loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.058 0.000 0.442 1177 375 ' '
2 0.390 0.592 0.531 28 1 ' '
3 0.611 0.406 0.469 28 2 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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_C2
_database_code_depnum_ccdc_archive 'CCDC 1482014'
_audit_update_record             
;
2016-05-26 deposited with the CCDC.
2016-07-18 downloaded from the CCDC.
;
_audit_creation_date             2016-05-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5155)
;
_chemical_formula_moiety         'C80 H76 N8 Na4 O4, C7 H8'
_chemical_formula_sum            'C87 H84 N8 Na4 O4'
_chemical_formula_weight         1397.58
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
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Na 0.03665 0.02467 4.76260 3.17360 1.26740 1.11280 3.28500 8.84220 0.31360
129.42400 0.675999999046
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   15.570(3)
_cell_length_b                   17.110(3)
_cell_length_c                   18.140(4)
_cell_angle_alpha                93.88(3)
_cell_angle_beta                 93.24(3)
_cell_angle_gamma                116.22(3)
_cell_volume                     4305.2(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12779
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4846
_cell_measurement_theta_min      1.3336
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.0000
_exptl_absorpt_correction_T_min  0.0000
_exptl_absorpt_correction_type   None
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.0781
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1476.7946
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_unetI/netI     0.0743
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            34309
_diffrn_reflns_theta_full        27.4975
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.33
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.9750
_diffrn_measured_fraction_theta_max 0.9750
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 45.1304
	          2theta: -19.8047
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 45.1304
	          2theta: -19.8047
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 45.1304
	          2theta: -19.8047
;
_diffrn_measurement_device       
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details 
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       dtprofit.ref
_diffrn_number_total             19369
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.0659
_diffrn_orient_matrix_UB_12      0.0222
_diffrn_orient_matrix_UB_13      0.0184
_diffrn_orient_matrix_UB_21      0.0322
_diffrn_orient_matrix_UB_22      0.0360
_diffrn_orient_matrix_UB_23      -0.0442
_diffrn_orient_matrix_UB_31      -0.0162
_diffrn_orient_matrix_UB_32      0.0493
_diffrn_orient_matrix_UB_33      0.0198
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           30.0000
_diffrn_source_power             1.5000
_diffrn_source_voltage           50.0000
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              20
_reflns_limit_h_min              -20
_reflns_limit_k_max              22
_reflns_limit_k_min              -22
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                12521
_reflns_number_total             19319
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    
;
????
;
_refine_diff_density_max         0.9282
_refine_diff_density_min         -0.3835
_refine_diff_density_rms         0.0883
_refine_ls_d_res_high            0.7697
_refine_ls_d_res_low             15.2671
_refine_ls_goodness_of_fit_ref   1.0355
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    142
_refine_ls_number_parameters     936
_refine_ls_number_reflns         19319
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1138
_refine_ls_R_factor_gt           0.0808
_refine_ls_restrained_S_all      1.0355
_refine_ls_shift/su_max          0.0005
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1130P)²+0.6160P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2112
_refine_ls_wR_factor_ref         0.2334
_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:
 C57(H57a,H57b), C59(H59a,H59b), C17(H17a,H17b), C77(H77a,H77b), C79(H79a,
 H79b), C39(H39a,H39b), C37(H37a,H37b), C19(H19a,H19b)
2.b Aromatic/amide H refined with riding coordinates:
 C70(H70), C3(H3), C27(H27), C50(H50), C23(H23), C53(H53), C55(H55), C22(H22),
 C54(H54), C66(H66), C2(H2), C67(H67), C47(H47), C43(H43), C25(H25), C42(H42),
 C30(H30), C45(H45), C62(H62), C26(H26), C46(H46), C10(H10), C73(H73), C74(H74),
  C65(H65), C34(H34), C15(H15), C4aa(H4aa), C63(H63), C35(H35), C5(H5),
 C33(H33), C14(H14), C6(H6), C7(H7), C13(H13), C86(H86), C82(H82), C83(H83),
 C85(H85), C84(H84)
2.c Idealised Me refined as rotating group:
 C78(H78a,H78b,H78c), C80(H80a,H80b,H80c), C58(H58a,H58b,H58c), C38(H38a,H38b,
 H38c), C60(H60a,H60b,H60c), C18(H18a,H18b,H18c), C40(H40a,H40b,H40c), C20(H20a,
 H20b,H20c), C87(H87a,H87b,H87c)
;
_atom_sites_solution_primary     direct
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 0.98674(7) 0.86296(6) 0.26990(6) 0.0351(2) Uani 1.000000 .
Na4 Na 0.87422(7) 0.67777(7) 0.16218(6) 0.0332(2) Uani 1.000000 .
Na2 Na 1.03359(7) 0.69613(7) 0.30141(6) 0.0349(2) Uani 1.000000 .
Na3 Na 0.82505(7) 0.68767(6) 0.34190(6) 0.0356(2) Uani 1.000000 .
O4 O 0.82531(13) 0.77213(12) 0.24512(10) 0.0364(4) Uani 1.000000 .
O3 O 0.87793(12) 0.60205(11) 0.26190(10) 0.0341(4) Uani 1.000000 .
O1 O 0.98417(13) 0.77982(12) 0.37567(10) 0.0360(4) Uani 1.000000 .
O2 O 1.02930(12) 0.77646(12) 0.19388(10) 0.0336(4) Uani 1.000000 .
N5 N 0.71674(14) 0.53407(13) 0.33438(11) 0.0283(4) Uani 1.000000 .
N3 N 1.18003(15) 0.74790(14) 0.24340(12) 0.0319(5) Uani 1.000000 .
N6 N 0.68479(15) 0.64159(14) 0.44018(12) 0.0331(5) Uani 1.000000 .
N7 N 0.73987(15) 0.69056(14) 0.10798(12) 0.0307(5) Uani 1.000000 .
N8 N 0.80813(15) 0.58713(15) 0.03285(12) 0.0338(5) Uani 1.000000 .
N1 N 1.06076(15) 0.95692(14) 0.37812(12) 0.0340(5) Uani 1.000000 .
N4 N 1.15887(17) 0.65045(16) 0.36178(13) 0.0401(5) Uani 1.000000 .
N2 N 1.07166(17) 1.02824(15) 0.24495(13) 0.0389(5) Uani 1.000000 .
C1 C 1.0952(2) 1.04320(17) 0.37925(15) 0.0372(6) Uani 1.000000 .
C49 C 0.73541(17) 0.47981(16) 0.28763(13) 0.0293(5) Uani 1.000000 .
C41 C 0.63942(18) 0.50101(17) 0.37129(15) 0.0336(6) Uani 1.000000 .
C29 C 1.19142(18) 0.80057(15) 0.18852(14) 0.0288(5) Uani 1.000000 .
C70 C 0.7376(2) 0.59579(18) 0.00378(15) 0.0367(6) Uani 1.000000 .
H70 H 0.7102(2) 0.56761(18) -0.04328(15) 0.0441(7) Uiso 1.000000 R
C48 C 0.82249(18) 0.51815(18) 0.25078(14) 0.0334(6) Uani 1.000000 .
C28 C 1.10980(18) 0.81504(16) 0.16456(13) 0.0303(5) Uani 1.000000 .
C61 C 0.69767(19) 0.64877(18) 0.04176(15) 0.0358(6) Uani 1.000000 .
C51 C 0.66437(18) 0.68955(16) 0.49917(14) 0.0319(5) Uani 1.000000 .
C24 C 1.28074(19) 0.84266(18) 0.15752(15) 0.0371(6) Uani 1.000000 .
C68 C 0.75573(19) 0.78544(16) 0.21641(15) 0.0333(6) Uani 1.000000 .
C56 C 0.69173(18) 0.68282(17) 0.57272(15) 0.0339(6) Uani 1.000000 .
C9 C 1.06387(19) 0.92227(17) 0.44295(15) 0.0351(6) Uani 1.000000 .
C3 C 1.1385(2) 1.06653(19) 0.51048(16) 0.0437(7) Uani 1.000000 .
H3 H 1.1643(2) 1.10369(19) 0.55421(16) 0.0525(8) Uiso 1.000000 R
C27 C 1.1243(2) 0.87212(19) 0.10975(15) 0.0393(6) Uani 1.000000 .
H27 H 1.0742(2) 0.88404(19) 0.09305(15) 0.0472(7) Uiso 1.000000 R
C50 C 0.62572(19) 0.56143(18) 0.42554(15) 0.0374(6) Uani 1.000000 .
H50 H 0.57060(19) 0.53957(18) 0.45051(15) 0.0448(7) Uiso 1.000000 R
C69 C 0.70583(18) 0.74155(17) 0.14423(15) 0.0319(5) Uani 1.000000 .
C71 C 0.8417(2) 0.53491(18) -0.01198(15) 0.0366(6) Uani 1.000000 .
C21 C 1.25215(19) 0.73276(18) 0.26795(16) 0.0377(6) Uani 1.000000 .
C52 C 0.6225(2) 0.74484(18) 0.48168(15) 0.0374(6) Uani 1.000000 .
C23 C 1.3559(2) 0.8240(2) 0.18519(19) 0.0476(7) Uani 1.000000 .
H23 H 1.4152(2) 0.8491(2) 0.16604(19) 0.0571(9) Uiso 1.000000 R
C44 C 0.6727(2) 0.38705(17) 0.27636(16) 0.0374(6) Uani 1.000000 .
C11 C 1.0832(2) 1.06765(17) 0.17707(15) 0.0395(6) Uani 1.000000 .
C53 C 0.6055(2) 0.79095(18) 0.54036(16) 0.0399(6) Uani 1.000000 .
H53 H 0.5770(2) 0.82724(18) 0.53040(16) 0.0478(8) Uiso 1.000000 R
C55 C 0.67249(19) 0.73161(17) 0.62894(15) 0.0373(6) Uani 1.000000 .
H55 H 0.68909(19) 0.72804(17) 0.67822(15) 0.0447(7) Uiso 1.000000 R
C22 C 1.3420(2) 0.7698(2) 0.23950(19) 0.0488(8) Uani 1.000000 .
H22 H 1.3913(2) 0.7574(2) 0.25749(19) 0.0585(9) Uiso 1.000000 R
C8 C 1.02375(19) 0.82795(17) 0.43884(15) 0.0342(6) Uani 1.000000 .
C54 C 0.63011(19) 0.78416(18) 0.61337(17) 0.0410(7) Uani 1.000000 .
H54 H 0.61773(19) 0.81542(18) 0.65180(17) 0.0492(8) Uiso 1.000000 R
C16 C 1.1739(2) 1.10462(18) 0.14965(17) 0.0452(7) Uani 1.000000 .
C66 C 0.6419(3) 0.8489(2) 0.2212(2) 0.0547(8) Uani 1.000000 .
H66 H 0.6213(3) 0.8852(2) 0.2472(2) 0.0656(10) Uiso 1.000000 R
C2 C 1.1330(2) 1.10072(18) 0.44480(16) 0.0427(7) Uani 1.000000 .
H2 H 1.1540(2) 1.16062(18) 0.44378(16) 0.0512(8) Uiso 1.000000 R
C67 C 0.7210(2) 0.83982(19) 0.25158(17) 0.0450(7) Uani 1.000000 .
H67 H 0.7520(2) 0.87114(19) 0.29698(17) 0.0540(8) Uiso 1.000000 R
C47 C 0.8417(2) 0.46042(19) 0.20518(18) 0.0442(7) Uani 1.000000 .
H47 H 0.8967(2) 0.48252(19) 0.18010(18) 0.0531(8) Uiso 1.000000 R
C43 C 0.5906(2) 0.3560(2) 0.31511(18) 0.0472(7) Uani 1.000000 .
H43 H 0.5474(2) 0.2968(2) 0.30853(18) 0.0567(9) Uiso 1.000000 R
C72 C 0.7896(2) 0.44323(19) -0.02141(16) 0.0417(6) Uani 1.000000 .
C25 C 1.2895(2) 0.89905(19) 0.10188(16) 0.0414(7) Uani 1.000000 .
H25 H 1.3473(2) 0.92700(19) 0.08106(16) 0.0497(8) Uiso 1.000000 R
C42 C 0.5734(2) 0.41213(18) 0.36270(17) 0.0439(7) Uani 1.000000 .
H42 H 0.5191(2) 0.39165(18) 0.38868(17) 0.0527(8) Uiso 1.000000 R
C30 C 1.2345(2) 0.6767(2) 0.32866(18) 0.0436(7) Uani 1.000000 .
H30 H 1.2813(2) 0.6597(2) 0.34353(18) 0.0523(8) Uiso 1.000000 R
C57 C 0.7442(2) 0.6294(2) 0.59117(17) 0.0443(7) Uani 1.000000 .
H57a H 0.7812(2) 0.6277(2) 0.55036(17) 0.0531(8) Uiso 1.000000 R
H57b H 0.7891(2) 0.6586(2) 0.63481(17) 0.0531(8) Uiso 1.000000 R
C45 C 0.6971(2) 0.3331(2) 0.22856(18) 0.0482(7) Uani 1.000000 .
H45 H 0.6568(2) 0.2733(2) 0.21958(18) 0.0578(9) Uiso 1.000000 R
C62 C 0.6170(2) 0.6546(2) 0.00753(17) 0.0486(7) Uani 1.000000 .
H62 H 0.5878(2) 0.6239(2) -0.03843(17) 0.0583(9) Uiso 1.000000 R
C4 C 1.1052(2) 0.97580(19) 0.51180(15) 0.0412(6) Uani 1.000000 .
C26 C 1.2129(2) 0.91196(19) 0.07925(16) 0.0450(7) Uani 1.000000 .
H26 H 1.2190(2) 0.94852(19) 0.04215(16) 0.0539(8) Uiso 1.000000 R
C46 C 0.7812(2) 0.3699(2) 0.19551(18) 0.0497(8) Uani 1.000000 .
H46 H 0.7986(2) 0.3339(2) 0.16578(18) 0.0597(9) Uiso 1.000000 R
C10 C 1.0972(2) 1.07749(18) 0.30692(16) 0.0411(6) Uani 1.000000 .
H10 H 1.1179(2) 1.13735(18) 0.30587(16) 0.0493(8) Uiso 1.000000 R
C31 C 1.1479(2) 0.5957(2) 0.42097(16) 0.0403(6) Uani 1.000000 .
C64 C 0.6257(2) 0.7519(2) 0.11330(16) 0.0423(7) Uani 1.000000 .
C36 C 1.0933(2) 0.5062(2) 0.40364(18) 0.0470(7) Uani 1.000000 .
C76 C 0.9298(2) 0.5795(2) -0.04146(17) 0.0439(7) Uani 1.000000 .
C73 C 0.8266(2) 0.3976(2) -0.06520(19) 0.0520(8) Uani 1.000000 .
H73 H 0.7936(2) 0.3368(2) -0.07284(19) 0.0624(10) Uiso 1.000000 R
C59 C 0.5987(3) 0.7533(2) 0.40252(18) 0.0526(8) Uani 1.000000 .
H59a H 0.6002(3) 0.8103(2) 0.39963(18) 0.0631(10) Uiso 1.000000 R
H59b H 0.6483(3) 0.7513(2) 0.37355(18) 0.0631(10) Uiso 1.000000 R
C74 C 0.9108(2) 0.4404(2) -0.0974(2) 0.0583(9) Uani 1.000000 .
H74 H 0.9339(2) 0.4088(2) -0.1271(2) 0.0699(11) Uiso 1.000000 R
C17 C 1.2590(2) 1.1050(2) 0.19452(19) 0.0547(8) Uani 1.000000 .
H17a H 1.2668(2) 1.1366(2) 0.24280(19) 0.0656(10) Uiso 1.000000 R
H17b H 1.2439(2) 1.0450(2) 0.20250(19) 0.0656(10) Uiso 1.000000 R
C77 C 0.9831(2) 0.6784(2) -0.0279(2) 0.0534(8) Uani 1.000000 .
H77a H 0.9399(2) 0.7022(2) -0.0441(2) 0.0641(10) Uiso 1.000000 R
H77b H 0.9991(2) 0.6946(2) 0.0252(2) 0.0641(10) Uiso 1.000000 R
C12 C 1.0013(3) 1.0608(2) 0.13549(18) 0.0526(8) Uani 1.000000 .
C79 C 0.6971(2) 0.3984(2) 0.01476(19) 0.0483(7) Uani 1.000000 .
H79a H 0.7083(2) 0.4227(2) 0.06627(19) 0.0580(9) Uiso 1.000000 R
H79b H 0.6489(2) 0.4121(2) -0.00945(19) 0.0580(9) Uiso 1.000000 R
C65 C 0.5934(2) 0.8051(2) 0.1535(2) 0.0552(8) Uani 1.000000 .
H65 H 0.5399(2) 0.8109(2) 0.1348(2) 0.0662(10) Uiso 1.000000 R
C34 C 1.1181(3) 0.4882(3) 0.5326(2) 0.0618(10) Uani 1.000000 .
H34 H 1.1086(3) 0.4515(3) 0.5701(2) 0.0742(12) Uiso 1.000000 R
C15 C 1.1806(3) 1.1369(2) 0.0800(2) 0.0611(10) Uani 1.000000 .
H15 H 1.2399(3) 1.1619(2) 0.0609(2) 0.0733(12) Uiso 1.000000 R
C4aa C 0.9610(2) 0.5306(2) -0.0853(2) 0.0561(9) Uani 1.000000 .
H4aa H 1.0176(2) 0.5591(2) -0.1076(2) 0.0674(10) Uiso 1.000000 R
C63 C 0.5829(2) 0.7062(2) 0.04317(18) 0.0515(8) Uani 1.000000 .
H63 H 0.5306(2) 0.7113(2) 0.02090(18) 0.0618(10) Uiso 1.000000 R
C35 C 1.0789(2) 0.4532(2) 0.4605(2) 0.0576(9) Uani 1.000000 .
H35 H 1.0422(2) 0.3929(2) 0.4503(2) 0.0692(11) Uiso 1.000000 R
C32 C 1.1860(2) 0.6331(2) 0.49314(19) 0.0492(7) Uani 1.000000 .
C78 C 1.0748(2) 0.7216(2) -0.0659(2) 0.0592(9) Uani 1.000000 .
H78a H 1.0608(4) 0.7046(14) -0.1184(3) 0.0888(14) Uiso 1.000000 GR
H78b H 1.1006(10) 0.7841(2) -0.0567(12) 0.0888(14) Uiso 1.000000 GR
H78c H 1.1211(7) 0.7035(13) -0.0466(10) 0.0888(14) Uiso 1.000000 GR
C5 C 1.1098(3) 0.9357(2) 0.57658(18) 0.0546(8) Uani 1.000000 .
H5 H 1.1367(3) 0.9693(2) 0.62186(18) 0.0656(10) Uiso 1.000000 R
C39 C 1.2442(3) 0.7318(3) 0.5133(2) 0.0651(10) Uani 1.000000 .
H39a H 1.2262(3) 0.7619(3) 0.4766(2) 0.0781(12) Uiso 1.000000 R
H39b H 1.2277(3) 0.7476(3) 0.5610(2) 0.0781(12) Uiso 1.000000 R
C80 C 0.6564(2) 0.2984(2) 0.0122(2) 0.0585(9) Uani 1.000000 .
H80a H 0.6356(17) 0.2727(2) -0.0383(3) 0.0877(14) Uiso 1.000000 GR
H80b H 0.7054(6) 0.2837(2) 0.0317(14) 0.0877(14) Uiso 1.000000 GR
H80c H 0.6028(12) 0.2763(3) 0.0415(12) 0.0877(14) Uiso 1.000000 GR
C58 C 0.6785(3) 0.5361(2) 0.60564(19) 0.0559(8) Uani 1.000000 .
H58a H 0.6375(12) 0.5050(5) 0.5613(4) 0.0838(13) Uiso 1.000000 GR
H58b H 0.7167(3) 0.5073(6) 0.6199(13) 0.0838(13) Uiso 1.000000 GR
H58c H 0.6399(13) 0.5369(2) 0.6448(9) 0.0838(13) Uiso 1.000000 GR
C33 C 1.1712(3) 0.5774(3) 0.5486(2) 0.0624(10) Uani 1.000000 .
H33 H 1.1974(3) 0.6007(3) 0.5970(2) 0.0749(11) Uiso 1.000000 R
C14 C 1.1006(3) 1.1322(3) 0.0396(2) 0.0687(11) Uani 1.000000 .
H14 H 1.1064(3) 1.1548(3) -0.0060(2) 0.0824(13) Uiso 1.000000 R
C6 C 1.0743(3) 0.8471(2) 0.57137(19) 0.0670(10) Uani 1.000000 .
H6 H 1.0786(3) 0.8208(2) 0.61373(19) 0.0804(13) Uiso 1.000000 R
C37 C 1.0488(3) 0.4682(2) 0.3241(2) 0.0596(9) Uani 1.000000 .
H37a H 1.0057(3) 0.4930(2) 0.3099(2) 0.0715(11) Uiso 1.000000 R
H37b H 1.0999(3) 0.4875(2) 0.2915(2) 0.0715(11) Uiso 1.000000 R
C7 C 1.0315(3) 0.7940(2) 0.50474(18) 0.0561(9) Uani 1.000000 .
H7 H 1.0074(3) 0.7336(2) 0.50465(18) 0.0673(10) Uiso 1.000000 R
C38 C 0.9937(3) 0.3698(2) 0.3107(2) 0.0732(11) Uani 1.000000 .
H38a H 0.9685(18) 0.3531(3) 0.2595(4) 0.1099(17) Uiso 1.000000 GR
H38b H 1.0359(6) 0.3442(3) 0.3225(16) 0.1099(17) Uiso 1.000000 GR
H38c H 0.9416(13) 0.3496(3) 0.3416(12) 0.1099(17) Uiso 1.000000 GR
C60 C 0.5028(3) 0.6843(3) 0.3681(2) 0.0841(13) Uani 1.000000 .
H60a H 0.4946(11) 0.6925(14) 0.3168(5) 0.126(2) Uiso 1.000000 GR
H60b H 0.4998(10) 0.6274(3) 0.3716(17) 0.126(2) Uiso 1.000000 GR
H60c H 0.4526(3) 0.6887(14) 0.3937(12) 0.126(2) Uiso 1.000000 GR
C13 C 1.0134(3) 1.0945(3) 0.0662(2) 0.0673(10) Uani 1.000000 .
H13 H 0.9598(3) 1.0909(3) 0.0378(2) 0.0807(12) Uiso 1.000000 R
C19 C 0.9046(3) 1.0200(3) 0.1641(2) 0.0720(11) Uani 1.000000 .
H19a H 0.8560(3) 0.9918(3) 0.1225(2) 0.0863(13) Uiso 1.000000 R
H19b H 0.9020(3) 0.9749(3) 0.1950(2) 0.0863(13) Uiso 1.000000 R
C18 C 1.3556(3) 1.1452(3) 0.1607(3) 0.0755(12) Uani 1.000000 .
H18a H 1.3497(7) 1.1138(13) 0.1133(8) 0.1133(18) Uiso 1.000000 GR
H18b H 1.3733(11) 1.2055(6) 0.1545(16) 0.1133(18) Uiso 1.000000 GR
H18c H 1.4042(5) 1.1415(19) 0.1932(9) 0.1133(18) Uiso 1.000000 GR
C40 C 1.3492(3) 0.7621(3) 0.5173(3) 0.0891(14) Uani 1.000000 .
H40a H 1.3678(5) 0.757(2) 0.4683(4) 0.134(2) Uiso 1.000000 GR
H40b H 1.3816(3) 0.8221(8) 0.5384(18) 0.134(2) Uiso 1.000000 GR
H40c H 1.3664(5) 0.7265(15) 0.5478(16) 0.134(2) Uiso 1.000000 GR
C86 C 0.3673(3) 0.3967(3) 0.19345(19) 0.0624(10) Uani 1.000000 .
H86 H 0.3957(3) 0.3590(3) 0.19438(19) 0.0748(11) Uiso 1.000000 R
C81 C 0.4250(3) 0.4861(3) 0.1909(2) 0.0709(11) Uani 1.000000 .
C82 C 0.3768(4) 0.5400(3) 0.18915(19) 0.0713(12) Uani 1.000000 .
H82 H 0.4117(4) 0.6000(3) 0.18670(19) 0.0855(14) Uiso 1.000000 R
C83 C 0.2808(4) 0.5041(4) 0.1910(2) 0.0802(13) Uani 1.000000 .
H83 H 0.2508(4) 0.5406(4) 0.1907(2) 0.0962(15) Uiso 1.000000 R
C85 C 0.2699(4) 0.3637(3) 0.1946(2) 0.0816(13) Uani 1.000000 .
H85 H 0.2333(4) 0.3038(3) 0.1962(2) 0.0979(16) Uiso 1.000000 R
C84 C 0.2251(4) 0.4160(4) 0.1934(2) 0.0899(15) Uani 1.000000 .
H84 H 0.1588(4) 0.3929(4) 0.1942(2) 0.1079(18) Uiso 1.000000 R
C20 C 0.8805(5) 1.0855(5) 0.2096(3) 0.119(2) Uani 1.000000 .
H20a H 0.876(4) 1.127(2) 0.1781(7) 0.179(3) Uiso 1.000000 GR
H20b H 0.8199(17) 1.0546(6) 0.229(2) 0.179(3) Uiso 1.000000 GR
H20c H 0.9300(18) 1.116(2) 0.2495(17) 0.179(3) Uiso 1.000000 GR
C87 C 0.5290(4) 0.5226(5) 0.1903(3) 0.125(2) Uani 1.000000 .
H87a H 0.5584(5) 0.534(3) 0.2403(3) 0.188(3) Uiso 1.000000 GR
H87b H 0.5447(4) 0.4815(14) 0.163(2) 0.188(3) Uiso 1.000000 GR
H87c H 0.5523(6) 0.5762(17) 0.167(2) 0.188(3) 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 Na4 3.286(2) . ?
Na1 Na2 3.3197(16) . ?
Na1 Na3 3.357(2) . ?
Na1 O4 2.294(2) . ?
Na1 O1 2.457(2) . ?
Na1 O2 2.286(2) . ?
Na1 N1 2.334(3) . ?
Na1 N2 2.624(3) . ?
Na4 Na2 3.3361(18) . ?
Na4 Na3 3.4007(16) . ?
Na4 O4 2.518(2) . ?
Na4 O3 2.308(2) . ?
Na4 O2 2.263(2) . ?
Na4 N7 2.365(2) . ?
Na4 N8 2.606(3) . ?
Na2 Na3 3.3123(16) . ?
Na2 O3 2.276(2) . ?
Na2 O1 2.299(2) . ?
Na2 O2 2.475(2) . ?
Na2 N3 2.388(2) . ?
Na2 N4 2.615(2) . ?
Na3 O4 2.347(2) . ?
Na3 O3 2.417(2) . ?
Na3 O1 2.290(2) . ?
Na3 N5 2.404(2) . ?
Na3 N6 2.771(2) . ?
O4 C68 1.291(3) . ?
O3 C48 1.301(3) . ?
O1 C8 1.309(3) . ?
O2 C28 1.297(3) . ?
N5 C49 1.351(3) . ?
N5 C41 1.326(3) . ?
N3 C29 1.354(3) . ?
N3 C21 1.320(3) . ?
N6 C51 1.439(3) . ?
N6 C50 1.267(3) . ?
N7 C61 1.329(3) . ?
N7 C69 1.358(3) . ?
N8 C70 1.263(3) . ?
N8 C71 1.448(3) . ?
N1 C1 1.328(3) . ?
N1 C9 1.360(3) . ?
N4 C30 1.264(4) . ?
N4 C31 1.440(3) . ?
N2 C11 1.426(3) . ?
N2 C10 1.287(4) . ?
C1 C2 1.407(4) . ?
C1 C10 1.469(4) . ?
C49 C48 1.446(4) . ?
C49 C44 1.442(4) . ?
C41 C50 1.471(4) . ?
C41 C42 1.401(4) . ?
C29 C28 1.448(4) . ?
C29 C24 1.424(3) . ?
C70 C61 1.465(4) . ?
C48 C47 1.388(4) . ?
C28 C27 1.398(4) . ?
C61 C62 1.416(4) . ?
C51 C56 1.405(4) . ?
C51 C52 1.408(4) . ?
C24 C23 1.417(4) . ?
C24 C25 1.414(4) . ?
C68 C69 1.455(4) . ?
C68 C67 1.403(4) . ?
C56 C55 1.402(4) . ?
C56 C57 1.511(4) . ?
C9 C8 1.445(4) . ?
C9 C4 1.431(4) . ?
C3 C2 1.377(4) . ?
C3 C4 1.405(4) . ?
C27 C26 1.407(4) . ?
C69 C64 1.425(4) . ?
C71 C72 1.404(4) . ?
C71 C76 1.400(4) . ?
C21 C22 1.403(4) . ?
C21 C30 1.467(4) . ?
C52 C53 1.388(4) . ?
C52 C59 1.495(4) . ?
C23 C22 1.360(4) . ?
C44 C43 1.400(4) . ?
C44 C45 1.410(4) . ?
C11 C16 1.405(4) . ?
C11 C12 1.398(4) . ?
C53 C54 1.385(4) . ?
C55 C54 1.364(4) . ?
C8 C7 1.386(4) . ?
C16 C17 1.513(5) . ?
C16 C15 1.403(5) . ?
C66 C67 1.396(4) . ?
C66 C65 1.382(5) . ?
C47 C46 1.404(4) . ?
C43 C42 1.372(4) . ?
C72 C73 1.392(4) . ?
C72 C79 1.514(4) . ?
C25 C26 1.353(4) . ?
C57 C58 1.520(5) . ?
C45 C46 1.372(4) . ?
C62 C63 1.361(4) . ?
C4 C5 1.414(4) . ?
C31 C36 1.386(4) . ?
C31 C32 1.392(4) . ?
C64 C65 1.405(4) . ?
C64 C63 1.408(4) . ?
C36 C35 1.382(4) . ?
C36 C37 1.532(5) . ?
C76 C77 1.514(4) . ?
C76 C4aa 1.372(4) . ?
C73 C74 1.376(5) . ?
C59 C60 1.501(5) . ?
C74 C4aa 1.383(5) . ?
C17 C18 1.536(5) . ?
C77 C78 1.519(4) . ?
C12 C13 1.405(5) . ?
C12 C19 1.494(5) . ?
C79 C80 1.536(4) . ?
C34 C35 1.386(5) . ?
C34 C33 1.377(5) . ?
C15 C14 1.376(6) . ?
C32 C39 1.527(5) . ?
C32 C33 1.391(5) . ?
C5 C6 1.358(5) . ?
C39 C40 1.476(6) . ?
C14 C13 1.355(6) . ?
C6 C7 1.399(5) . ?
C37 C38 1.508(5) . ?
C19 C20 1.536(7) . ?
C86 C81 1.396(6) . ?
C86 C85 1.368(6) . ?
C81 C82 1.423(6) . ?
C81 C87 1.457(7) . ?
C82 C83 1.346(6) . ?
C83 C84 1.373(7) . ?
C85 C84 1.355(7) . ?

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
Na2 Na1 Na4 60.66(3) . . ?
Na3 Na1 Na4 61.57(3) . . ?
Na3 Na1 Na2 59.48(3) . . ?
O4 Na1 Na4 49.84(5) . . ?
O4 Na1 Na2 91.88(6) . . ?
O4 Na1 Na3 44.30(5) . . ?
O1 Na1 Na4 89.43(5) . . ?
O1 Na1 Na2 43.82(5) . . ?
O1 Na1 Na3 43.02(5) . . ?
O1 Na1 O4 87.23(7) . . ?
O2 Na1 Na4 43.47(5) . . ?
O2 Na1 Na2 48.19(5) . . ?
O2 Na1 Na3 91.44(5) . . ?
O2 Na1 O4 93.32(7) . . ?
O2 Na1 O1 91.96(7) . . ?
N1 Na1 Na4 158.52(7) . . ?
N1 Na1 Na2 101.10(7) . . ?
N1 Na1 Na3 100.24(6) . . ?
N1 Na1 O4 125.88(8) . . ?
N1 Na1 O1 69.09(7) . . ?
N1 Na1 O2 133.57(8) . . ?
N2 Na1 Na4 133.86(6) . . ?
N2 Na1 Na2 141.64(7) . . ?
N2 Na1 Na3 155.37(7) . . ?
N2 Na1 O4 125.08(8) . . ?
N2 Na1 O1 135.75(8) . . ?
N2 Na1 O2 112.65(8) . . ?
N2 Na1 N1 67.35(8) . . ?
Na2 Na4 Na1 60.17(3) . . ?
Na3 Na4 Na1 60.24(3) . . ?
Na3 Na4 Na2 58.89(3) . . ?
O4 Na4 Na1 44.13(5) . . ?
O4 Na4 Na2 87.66(5) . . ?
O4 Na4 Na3 43.63(5) . . ?
O3 Na4 Na1 89.62(6) . . ?
O3 Na4 Na2 42.92(5) . . ?
O3 Na4 Na3 45.26(5) . . ?
O3 Na4 O4 88.85(7) . . ?
O2 Na4 Na1 44.02(5) . . ?
O2 Na4 Na2 47.90(5) . . ?
O2 Na4 Na3 90.72(6) . . ?
O2 Na4 O4 88.16(7) . . ?
O2 Na4 O3 90.81(7) . . ?
N7 Na4 Na1 102.06(6) . . ?
N7 Na4 Na2 154.74(7) . . ?
N7 Na4 Na3 97.36(6) . . ?
N7 Na4 O4 67.75(7) . . ?
N7 Na4 O3 126.97(8) . . ?
N7 Na4 O2 132.48(8) . . ?
N8 Na4 Na1 152.64(7) . . ?
N8 Na4 Na2 136.74(6) . . ?
N8 Na4 Na3 143.38(6) . . ?
N8 Na4 O4 134.97(7) . . ?
N8 Na4 O3 117.17(8) . . ?
N8 Na4 O2 124.59(8) . . ?
N8 Na4 N7 67.25(7) . . ?
Na4 Na2 Na1 59.17(3) . . ?
Na3 Na2 Na1 60.82(3) . . ?
Na3 Na2 Na4 61.53(3) . . ?
O3 Na2 Na1 89.33(6) . . ?
O3 Na2 Na4 43.67(5) . . ?
O3 Na2 Na3 46.87(5) . . ?
O1 Na2 Na1 47.71(5) . . ?
O1 Na2 Na4 90.96(6) . . ?
O1 Na2 Na3 43.70(5) . . ?
O1 Na2 O3 90.55(7) . . ?
O2 Na2 Na1 43.49(5) . . ?
O2 Na2 Na4 42.71(5) . . ?
O2 Na2 Na3 89.23(5) . . ?
O2 Na2 O3 86.38(7) . . ?
O2 Na2 O1 91.16(7) . . ?
N3 Na2 Na1 96.20(6) . . ?
N3 Na2 Na4 102.20(6) . . ?
N3 Na2 Na3 156.06(7) . . ?
N3 Na2 O3 133.65(8) . . ?
N3 Na2 O1 126.20(8) . . ?
N3 Na2 O2 67.93(7) . . ?
N4 Na2 Na1 145.17(7) . . ?
N4 Na2 Na4 150.94(7) . . ?
N4 Na2 Na3 136.12(7) . . ?
N4 Na2 O3 124.77(8) . . ?
N4 Na2 O1 117.54(8) . . ?
N4 Na2 O2 134.47(8) . . ?
N4 Na2 N3 66.59(8) . . ?
Na4 Na3 Na1 58.19(3) . . ?
Na2 Na3 Na1 59.70(3) . . ?
Na2 Na3 Na4 59.58(3) . . ?
O4 Na3 Na1 43.04(5) . . ?
O4 Na3 Na4 47.74(5) . . ?
O4 Na3 Na2 91.11(6) . . ?
O3 Na3 Na1 86.15(5) . . ?
O3 Na3 Na4 42.70(5) . . ?
O3 Na3 Na2 43.40(5) . . ?
O3 Na3 O4 90.40(7) . . ?
O1 Na3 Na1 47.04(5) . . ?
O1 Na3 Na4 89.49(6) . . ?
O1 Na3 Na2 43.91(5) . . ?
O1 Na3 O4 89.98(7) . . ?
O1 Na3 O3 87.30(7) . . ?
N5 Na3 Na1 151.65(7) . . ?
N5 Na3 Na4 93.68(6) . . ?
N5 Na3 Na2 104.94(6) . . ?
N5 Na3 O4 121.53(8) . . ?
N5 Na3 O3 68.60(7) . . ?
N5 Na3 O1 138.96(8) . . ?
N6 Na3 Na1 141.37(6) . . ?
N6 Na3 Na4 146.75(6) . . ?
N6 Na3 Na2 147.24(6) . . ?
N6 Na3 O4 121.18(8) . . ?
N6 Na3 O3 132.44(7) . . ?
N6 Na3 O1 123.56(8) . . ?
N6 Na3 N5 64.65(7) . . ?
Na4 O4 Na1 86.02(7) . . ?
Na3 O4 Na1 92.66(7) . . ?
Na3 O4 Na4 88.63(7) . . ?
C68 O4 Na1 131.51(16) . . ?
C68 O4 Na4 114.77(15) . . ?
C68 O4 Na3 128.85(16) . . ?
Na2 O3 Na4 93.41(7) . . ?
Na3 O3 Na4 92.04(7) . . ?
Na3 O3 Na2 89.74(7) . . ?
C48 O3 Na4 114.28(16) . . ?
C48 O3 Na2 139.23(16) . . ?
C48 O3 Na3 116.97(15) . . ?
Na2 O1 Na1 88.47(7) . . ?
Na3 O1 Na1 89.94(7) . . ?
Na3 O1 Na2 92.39(7) . . ?
C8 O1 Na1 114.69(15) . . ?
C8 O1 Na2 130.50(16) . . ?
C8 O1 Na3 128.29(17) . . ?
Na4 O2 Na1 92.50(7) . . ?
Na2 O2 Na1 88.32(7) . . ?
Na2 O2 Na4 89.39(7) . . ?
C28 O2 Na1 116.86(15) . . ?
C28 O2 Na4 140.45(16) . . ?
C28 O2 Na2 115.71(15) . . ?
C49 N5 Na3 116.97(16) . . ?
C41 N5 Na3 123.83(16) . . ?
C41 N5 C49 119.2(2) . . ?
C29 N3 Na2 118.34(16) . . ?
C21 N3 Na2 121.52(18) . . ?
C21 N3 C29 119.9(2) . . ?
C51 N6 Na3 133.78(15) . . ?
C50 N6 Na3 109.71(17) . . ?
C50 N6 C51 116.4(2) . . ?
C61 N7 Na4 120.47(17) . . ?
C69 N7 Na4 120.03(17) . . ?
C69 N7 C61 119.5(2) . . ?
C70 N8 Na4 112.22(17) . . ?
C71 N8 Na4 131.54(16) . . ?
C71 N8 C70 116.1(2) . . ?
C1 N1 Na1 121.95(18) . . ?
C9 N1 Na1 119.19(17) . . ?
C9 N1 C1 118.8(2) . . ?
C30 N4 Na2 111.94(18) . . ?
C31 N4 Na2 128.46(17) . . ?
C31 N4 C30 119.4(2) . . ?
C11 N2 Na1 130.62(17) . . ?
C10 N2 Na1 109.86(18) . . ?
C10 N2 C11 119.2(2) . . ?
C2 C1 N1 123.1(2) . . ?
C10 C1 N1 116.4(2) . . ?
C10 C1 C2 120.5(2) . . ?
C48 C49 N5 117.3(2) . . ?
C44 C49 N5 121.5(2) . . ?
C44 C49 C48 121.2(2) . . ?
C50 C41 N5 117.3(2) . . ?
C42 C41 N5 123.3(2) . . ?
C42 C41 C50 119.4(2) . . ?
C28 C29 N3 117.1(2) . . ?
C24 C29 N3 121.6(2) . . ?
C24 C29 C28 121.2(2) . . ?
C61 C70 N8 122.1(2) . . ?
C49 C48 O3 120.0(2) . . ?
C47 C48 O3 124.0(2) . . ?
C47 C48 C49 116.1(2) . . ?
C29 C28 O2 120.2(2) . . ?
C27 C28 O2 123.7(2) . . ?
C27 C28 C29 116.1(2) . . ?
C70 C61 N7 117.9(2) . . ?
C62 C61 N7 122.2(2) . . ?
C62 C61 C70 120.0(2) . . ?
C56 C51 N6 118.3(2) . . ?
C52 C51 N6 119.5(2) . . ?
C52 C51 C56 122.1(2) . . ?
C23 C24 C29 116.5(2) . . ?
C25 C24 C29 119.3(3) . . ?
C25 C24 C23 124.2(3) . . ?
C69 C68 O4 120.8(2) . . ?
C67 C68 O4 123.9(3) . . ?
C67 C68 C69 115.2(2) . . ?
C55 C56 C51 117.0(2) . . ?
C57 C56 C51 122.1(2) . . ?
C57 C56 C55 120.8(2) . . ?
C8 C9 N1 116.5(2) . . ?
C4 C9 N1 122.2(2) . . ?
C4 C9 C8 121.3(2) . . ?
C4 C3 C2 120.4(3) . . ?
C26 C27 C28 121.6(3) . . ?
C41 C50 N6 123.7(2) . . ?
C68 C69 N7 116.4(2) . . ?
C64 C69 N7 121.9(2) . . ?
C64 C69 C68 121.6(2) . . ?
C72 C71 N8 120.4(2) . . ?
C76 C71 N8 117.1(2) . . ?
C76 C71 C72 122.4(2) . . ?
C22 C21 N3 122.4(3) . . ?
C30 C21 N3 116.4(2) . . ?
C30 C21 C22 121.2(2) . . ?
C53 C52 C51 117.5(3) . . ?
C59 C52 C51 120.4(3) . . ?
C59 C52 C53 122.1(3) . . ?
C22 C23 C24 120.6(3) . . ?
C43 C44 C49 117.0(2) . . ?
C45 C44 C49 119.1(2) . . ?
C45 C44 C43 123.9(3) . . ?
C16 C11 N2 119.9(3) . . ?
C12 C11 N2 118.6(3) . . ?
C12 C11 C16 121.2(3) . . ?
C54 C53 C52 121.5(3) . . ?
C54 C55 C56 121.9(3) . . ?
C23 C22 C21 118.9(3) . . ?
C9 C8 O1 120.5(2) . . ?
C7 C8 O1 123.8(2) . . ?
C7 C8 C9 115.7(3) . . ?
C55 C54 C53 120.0(3) . . ?
C17 C16 C11 119.1(3) . . ?
C15 C16 C11 118.0(3) . . ?
C15 C16 C17 122.8(3) . . ?
C65 C66 C67 121.6(3) . . ?
C3 C2 C1 118.7(3) . . ?
C66 C67 C68 122.7(3) . . ?
C46 C47 C48 122.5(3) . . ?
C42 C43 C44 120.5(3) . . ?
C73 C72 C71 117.0(3) . . ?
C79 C72 C71 120.0(3) . . ?
C79 C72 C73 122.9(3) . . ?
C26 C25 C24 119.4(3) . . ?
C43 C42 C41 118.5(3) . . ?
C21 C30 N4 123.3(3) . . ?
C58 C57 C56 114.0(3) . . ?
C46 C45 C44 119.1(3) . . ?
C63 C62 C61 118.7(3) . . ?
C3 C4 C9 116.9(3) . . ?
C5 C4 C9 119.2(3) . . ?
C5 C4 C3 123.9(3) . . ?
C25 C26 C27 122.4(3) . . ?
C45 C46 C47 122.0(3) . . ?
C1 C10 N2 122.8(2) . . ?
C36 C31 N4 117.3(3) . . ?
C32 C31 N4 120.3(3) . . ?
C32 C31 C36 122.3(3) . . ?
C65 C64 C69 119.4(3) . . ?
C63 C64 C69 116.7(2) . . ?
C63 C64 C65 123.9(3) . . ?
C35 C36 C31 117.9(3) . . ?
C37 C36 C31 120.6(3) . . ?
C37 C36 C35 121.5(3) . . ?
C77 C76 C71 119.6(2) . . ?
C4aa C76 C71 117.4(3) . . ?
C4aa C76 C77 122.9(3) . . ?
C74 C73 C72 121.5(3) . . ?
C60 C59 C52 114.7(3) . . ?
C4aa C74 C73 119.6(3) . . ?
C18 C17 C16 116.3(3) . . ?
C78 C77 C76 116.0(3) . . ?
C13 C12 C11 117.7(3) . . ?
C19 C12 C11 121.1(3) . . ?
C19 C12 C13 121.2(3) . . ?
C80 C79 C72 115.0(3) . . ?
C64 C65 C66 119.3(3) . . ?
C33 C34 C35 119.9(3) . . ?
C14 C15 C16 121.0(3) . . ?
C74 C4aa C76 122.0(3) . . ?
C64 C63 C62 120.9(3) . . ?
C34 C35 C36 121.2(3) . . ?
C39 C32 C31 122.9(3) . . ?
C33 C32 C31 118.0(3) . . ?
C33 C32 C39 119.1(3) . . ?
C6 C5 C4 118.7(3) . . ?
C40 C39 C32 113.5(3) . . ?
C32 C33 C34 120.7(3) . . ?
C13 C14 C15 120.1(3) . . ?
C7 C6 C5 122.5(3) . . ?
C38 C37 C36 116.2(3) . . ?
C6 C7 C8 122.4(3) . . ?
C14 C13 C12 122.0(4) . . ?
C20 C19 C12 113.6(4) . . ?
C85 C86 C81 121.1(4) . . ?
C82 C81 C86 116.5(4) . . ?
C87 C81 C86 121.9(5) . . ?
C87 C81 C82 121.6(5) . . ?
C83 C82 C81 119.9(4) . . ?
C84 C83 C82 122.9(5) . . ?
C84 C85 C86 121.7(5) . . ?
C85 C84 C83 117.9(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 1.000 0.720 670 234 ' '
2 0.472 0.667 0.865 7 1 ' '
3 0.528 0.333 0.135 7 1 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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_C3
_database_code_depnum_ccdc_archive 'CCDC 1482015'
_audit_update_record             
;
2016-07-05 deposited with the CCDC.
2016-07-18 downloaded from the CCDC.
;
_audit_creation_date             2016-06-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C132 H136.43 N12 Na6 O6, 2(C7 H8)'
_chemical_formula_sum            'C146 H152 N12 Na6 O6'
_chemical_formula_weight         2308.74
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   14.507(3)
_cell_length_b                   16.694(3)
_cell_length_c                   17.000(3)
_cell_angle_alpha                100.84(3)
_cell_angle_beta                 105.10(3)
_cell_angle_gamma                115.30(3)
_cell_volume                     3375.9(12)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9668
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4737
_cell_measurement_theta_min      1.3207
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8209
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.136
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1226
_exptl_crystal_size_max          0.182
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_min          0.086
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            47372
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.57
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 45.0121
	          2theta: -19.8851
scan:
	Number of images: 346
	           Slice: -110.0000 - 63.0000
	     Image width: 0.5000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 45.0121
	          2theta: -19.8851
scan:
	Number of images: 330
	           Slice: -106.2500 - 58.7500
	     Image width: 0.5000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 45.0121
	          2theta: -19.8851
scan:
	Number of images: 180
	           Slice: -87.5000 - 2.5000
	     Image width: 0.5000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 270.0000
	             XTD: 45.0121
	          2theta: -19.8851
;
_diffrn_measurement_device       
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details 
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_special_details          
;
 ?
;
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                12581
_reflns_number_total             15399
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_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    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.552
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     821
_refine_ls_number_reflns         15399
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_gt           0.0781
_refine_ls_restrained_S_all      1.114
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0718P)²+1.7629P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1801
_refine_ls_wR_factor_ref         0.1924
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C44I)=Sof(H44D)=Sof(H44E)=Sof(H44F)=Sof(C43I)=Sof(H43D)=Sof(H43E)=
 Sof(H43F)=1-FVAR(1)
 Sof(H42)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=Sof(C44)=Sof(H44A)=Sof(H44B)=
 Sof(H44C)=FVAR(1)
 Sof(C19I)=Sof(H19D)=Sof(H19E)=Sof(H19F)=Sof(C18)=Sof(H18D)=Sof(H18E)=
 Sof(H18F)=1-FVAR(2)
 Sof(H17)=Sof(C18I)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(C19)=Sof(H19A)=Sof(H19B)=
 Sof(H19C)=FVAR(2)
3.a Ternary CH refined with riding coordinates:
 C20(H20), C17(H17), C42(H42), C64(H64), C39(H39), C61(H61)
3.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C32(H32), C30(H30), C54(H54), C46(H46), C12(H12), C2(H2), C29(H29),
 C14(H14), C24(H24), C26(H26), C13(H13), C25(H25), C52(H52), C57(H57), C3(H3),
 C4(H4), C37(H37), C58(H58), C8(H8), C51(H51), C35(H35), C59(H59), C47(H47),
 C7(H7), C36(H36), C48(H48), C72(H72), C68(H68), C69(H69), C70(H70), C71(H71)
3.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C65(H65A,H65B,H65C), C66(H66A,H66B,
 H66C), C40(H40A,H40B,H40C), C43(H43A,H43B,H43C), C62(H62A,H62B,H62C), C63(H63A,
 H63B,H63C), C41(H41A,H41B,H41C), C18I(H18A,H18B,H18C), C44(H44A,H44B,H44C),
 C19(H19A,H19B,H19C), C73(H73A,H73B,H73C), C44I(H44D,H44E,H44F), C43I(H43D,H43E,
 H43F), C19I(H19D,H19E,H19F), C18(H18D,H18E,H18F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Na1 Na 0.99574(7) 0.82651(6) 0.48908(5) 0.0353(2) Uani 1 d . . .
Na2 Na 1.04055(7) 1.02672(6) 0.37975(6) 0.0416(2) Uani 1 d . . .
Na3 Na 0.81152(7) 0.88182(6) 0.39502(6) 0.0387(2) Uani 1 d . . .
O3 O 0.96080(13) 0.87361(10) 0.37085(9) 0.0379(3) Uani 1 d . . .
O1 O 1.11289(12) 0.96982(10) 0.61201(10) 0.0382(4) Uani 1 d . . .
N5 N 0.63693(14) 0.76134(12) 0.38668(11) 0.0317(4) Uani 1 d . . .
N3 N 0.99699(15) 0.93251(12) 0.23476(12) 0.0350(4) Uani 1 d . . .
N2 N 0.98704(15) 0.65828(12) 0.44122(12) 0.0353(4) Uani 1 d . . .
N1 N 1.12291(15) 0.80917(12) 0.59511(12) 0.0347(4) Uani 1 d . . .
C28 C 0.64994(17) 0.73039(14) 0.45541(13) 0.0311(4) Uani 1 d . . .
N4 N 1.09610(18) 1.09952(14) 0.13401(13) 0.0473(5) Uani 1 d . . .
C16 C 0.92503(17) 0.57955(14) 0.36189(14) 0.0343(5) Uani 1 d . . .
C6 C 1.18496(18) 0.88050(15) 0.67182(14) 0.0376(5) Uani 1 d . . .
C45 C 0.91211(18) 0.81179(14) 0.29267(14) 0.0350(5) Uani 1 d . . .
C11 C 0.81220(18) 0.52103(14) 0.34126(15) 0.0355(5) Uani 1 d . . .
C50 C 0.93016(18) 0.83903(14) 0.21958(14) 0.0363(5) Uani 1 d . . .
N6 N 0.43300(17) 0.73285(15) 0.19784(14) 0.0487(5) Uani 1 d . . .
C31 C 0.53580(18) 0.72409(15) 0.32767(15) 0.0378(5) Uani 1 d . . .
C9 C 1.1278(2) 0.73071(16) 0.58525(15) 0.0422(5) Uani 1 d . . .
C53 C 1.0110(2) 0.95979(16) 0.16847(15) 0.0411(5) Uani 1 d . . .
C10 C 1.0559(2) 0.65399(16) 0.50152(15) 0.0426(5) Uani 1 d . . .
H10 H 1.0611 0.5984 0.4920 0.051 Uiso 1 calc . . R
C32 C 0.52572(19) 0.76206(16) 0.25686(15) 0.0413(5) Uani 1 d . . .
H32 H 0.5905 0.8099 0.2551 0.050 Uiso 1 calc . . R
C30 C 0.44134(19) 0.65193(17) 0.33197(17) 0.0467(6) Uani 1 d . . .
H30 H 0.3706 0.6251 0.2874 0.056 Uiso 1 calc . . R
C27 C 0.55848(19) 0.66110(15) 0.46631(15) 0.0396(5) Uani 1 d . . .
C54 C 1.0841(2) 1.06376(17) 0.19151(16) 0.0435(5) Uani 1 d . . .
H54 H 1.1219 1.1031 0.2508 0.052 Uiso 1 calc . . R
C46 C 0.8385(2) 0.71733(17) 0.27397(17) 0.0515(6) Uani 1 d . . .
H46 H 0.8204 0.6974 0.3193 0.062 Uiso 1 calc . . R
C12 C 0.75184(19) 0.44550(15) 0.26329(16) 0.0421(5) Uani 1 d . . .
H12 H 0.6755 0.4042 0.2484 0.050 Uiso 1 calc . . R
C2 C 1.2326(2) 1.03462(16) 0.76105(15) 0.0447(6) Uani 1 d . . .
H2 H 1.2249 1.0890 0.7695 0.054 Uiso 1 calc . . R
C15 C 0.97575(19) 0.56698(17) 0.30392(16) 0.0441(5) Uani 1 d A . .
C20 C 0.7590(2) 0.54060(16) 0.40280(17) 0.0435(5) Uani 1 d . . .
H20 H 0.8004 0.6104 0.4333 0.052 Uiso 1 calc . . R
C29 C 0.4533(2) 0.62184(18) 0.40042(18) 0.0482(6) Uani 1 d . . .
H29 H 0.3904 0.5739 0.4042 0.058 Uiso 1 calc . . R
C14 C 0.9108(2) 0.49010(18) 0.22643(17) 0.0500(6) Uani 1 d . . .
H14 H 0.9429 0.4794 0.1864 0.060 Uiso 1 calc . . R
C24 C 0.7719(2) 0.73594(16) 0.58698(15) 0.0429(5) Uani 1 d . . .
H24 H 0.8437 0.7589 0.6284 0.051 Uiso 1 calc . . R
C26 C 0.5757(2) 0.63227(18) 0.53921(17) 0.0501(6) Uani 1 d . . .
H26 H 0.5147 0.5874 0.5476 0.060 Uiso 1 calc . . R
C21 C 0.6390(2) 0.5122(2) 0.3567(2) 0.0623(8) Uani 1 d . . .
H21A H 0.6332 0.5407 0.3115 0.094 Uiso 1 calc . . GR
H21B H 0.6123 0.5342 0.3986 0.094 Uiso 1 calc . . GR
H21C H 0.5942 0.4434 0.3301 0.094 Uiso 1 calc . . GR
C13 C 0.8007(2) 0.42948(17) 0.20728(17) 0.0489(6) Uani 1 d . . .
H13 H 0.7583 0.3764 0.1552 0.059 Uiso 1 calc . . R
C49 C 0.8780(2) 0.77061(17) 0.13513(16) 0.0536(7) Uani 1 d . . .
C38 C 0.4516(2) 0.73344(17) 0.05906(17) 0.0497(6) Uani 1 d B . .
C25 C 0.6805(2) 0.66943(18) 0.59739(17) 0.0517(6) Uani 1 d . . .
H25 H 0.6919 0.6498 0.6462 0.062 Uiso 1 calc . . R
C56 C 1.2764(2) 1.22933(18) 0.16541(17) 0.0523(6) Uani 1 d . . .
C5 C 1.2564(2) 0.87505(18) 0.74353(17) 0.0540(7) Uani 1 d . . .
C55 C 1.1680(2) 1.19842(16) 0.15838(15) 0.0463(6) Uani 1 d . . .
C52 C 0.9632(3) 0.89762(19) 0.08349(17) 0.0573(7) Uani 1 d . . .
H52 H 0.9757 0.9202 0.0378 0.069 Uiso 1 calc . . R
C57 C 1.3408(3) 1.3238(2) 0.17689(18) 0.0609(7) Uani 1 d . . .
H57 H 1.4146 1.3469 0.1805 0.073 Uiso 1 calc . . R
C3 C 1.3015(3) 1.02744(19) 0.83120(17) 0.0607(8) Uani 1 d . . .
H3 H 1.3396 1.0772 0.8856 0.073 Uiso 1 calc . . R
C17 C 1.0953(2) 0.6377(2) 0.3218(2) 0.0595(7) Uani 1 d . . .
H17 H 1.1297 0.6829 0.3824 0.071 Uiso 0.54(2) calc A 1 R
C4 C 1.3152(3) 0.9504(2) 0.82308(19) 0.0732(10) Uani 1 d . . .
H4 H 1.3640 0.9478 0.8709 0.088 Uiso 1 calc . . R
C33 C 0.4282(2) 0.76910(18) 0.12826(17) 0.0504(6) Uani 1 d . . .
C37 C 0.4418(3) 0.76737(19) -0.00931(18) 0.0612(8) Uani 1 d . . .
H37 H 0.4580 0.7449 -0.0566 0.073 Uiso 1 calc . . R
C58 C 1.3002(3) 1.3845(2) 0.18311(19) 0.0651(8) Uani 1 d . . .
H58 H 1.3450 1.4484 0.1892 0.078 Uiso 1 calc . . R
C8 C 1.1975(3) 0.7194(2) 0.65142(18) 0.0613(8) Uani 1 d . . .
H8 H 1.2010 0.6630 0.6419 0.074 Uiso 1 calc . . R
C60 C 1.1264(2) 1.25931(18) 0.16891(19) 0.0571(7) Uani 1 d . . .
C51 C 0.8982(3) 0.8040(2) 0.06719(17) 0.0669(9) Uani 1 d . . .
H51 H 0.8662 0.7606 0.0098 0.080 Uiso 1 calc . . R
C42 C 0.4835(3) 0.6572(2) 0.05743(19) 0.0573(7) Uani 1 d . . .
H42 H 0.5429 0.6789 0.1153 0.069 Uiso 0.674(6) calc B 1 R
C35 C 0.3833(3) 0.8659(2) 0.0573(2) 0.0800(11) Uani 1 d . . .
H35 H 0.3599 0.9109 0.0556 0.096 Uiso 1 calc . . R
C64 C 1.3202(2) 1.1612(2) 0.1593(2) 0.0647(8) Uani 1 d . . .
H64 H 1.2839 1.1148 0.1864 0.078 Uiso 1 calc . . R
C22 C 0.7701(3) 0.4958(2) 0.4725(2) 0.0658(8) Uani 1 d . . .
H22A H 0.7417 0.5154 0.5142 0.099 Uiso 1 calc . . GR
H22B H 0.8481 0.5162 0.5026 0.099 Uiso 1 calc . . GR
H22C H 0.7277 0.4270 0.4454 0.099 Uiso 1 calc . . GR
C34 C 0.3911(3) 0.8343(2) 0.12776(19) 0.0638(8) Uani 1 d . . .
C59 C 1.1953(3) 1.3529(2) 0.18047(19) 0.0645(8) Uani 1 d . . .
H59 H 1.1689 1.3960 0.1867 0.077 Uiso 1 calc . . R
C47 C 0.7898(3) 0.65039(18) 0.1910(2) 0.0779(11) Uani 1 d . . .
H47 H 0.7426 0.5860 0.1820 0.094 Uiso 1 calc . . R
C7 C 1.2599(3) 0.7905(2) 0.72935(19) 0.0702(9) Uani 1 d . . .
H7 H 1.3065 0.7833 0.7748 0.084 Uiso 1 calc . . R
C36 C 0.4086(3) 0.8336(2) -0.0093(2) 0.0781(11) Uani 1 d . . .
H36 H 0.4034 0.8569 -0.0561 0.094 Uiso 1 calc . . R
C48 C 0.8087(3) 0.67551(19) 0.12276(19) 0.0837(12) Uani 1 d . . .
H48 H 0.7752 0.6289 0.0669 0.100 Uiso 1 calc . . R
C39 C 0.3660(3) 0.8716(3) 0.2036(2) 0.0760(10) Uani 1 d . . .
H39 H 0.3517 0.8257 0.2353 0.091 Uiso 1 calc . . R
C61 C 1.0111(3) 1.2246(2) 0.1697(3) 0.0893(12) Uani 1 d . . .
H61 H 1.0000 1.1774 0.2001 0.107 Uiso 1 calc . . R
C65 C 1.4446(3) 1.2087(3) 0.2090(3) 0.0891(11) Uani 1 d . . .
H65A H 1.4631 1.2402 0.2703 0.134 Uiso 1 calc . . GR
H65B H 1.4833 1.2554 0.1847 0.134 Uiso 1 calc . . GR
H65C H 1.4672 1.1610 0.2040 0.134 Uiso 1 calc . . GR
C66 C 1.2867(3) 1.1055(2) 0.0653(3) 0.0832(10) Uani 1 d . . .
H66A H 1.2060 1.0680 0.0374 0.125 Uiso 1 calc . . GR
H66B H 1.3174 1.0634 0.0629 0.125 Uiso 1 calc . . GR
H66C H 1.3150 1.1491 0.0350 0.125 Uiso 1 calc . . GR
C40 C 0.4673(4) 0.9657(3) 0.2658(2) 0.0989(13) Uani 1 d . . .
H40A H 0.5303 0.9563 0.2871 0.148 Uiso 1 calc . . GR
H40B H 0.4518 0.9898 0.3150 0.148 Uiso 1 calc . . GR
H40C H 0.4848 1.0112 0.2354 0.148 Uiso 1 calc . . GR
C43 C 0.3922(5) 0.5684(3) 0.0490(4) 0.0783(17) Uani 0.674(6) d B 1 .
H43A H 0.3613 0.5797 0.0920 0.117 Uiso 0.674(6) calc B 1 GR
H43B H 0.4189 0.5248 0.0588 0.117 Uiso 0.674(6) calc B 1 GR
H43C H 0.3349 0.5408 -0.0094 0.117 Uiso 0.674(6) calc B 1 GR
C62 C 0.9986(5) 1.3009(3) 0.2223(4) 0.138(2) Uani 1 d . . .
H62A H 0.9310 1.2716 0.2335 0.207 Uiso 1 calc . . GR
H62B H 0.9944 1.3426 0.1898 0.207 Uiso 1 calc . . GR
H62C H 1.0624 1.3376 0.2776 0.207 Uiso 1 calc . . GR
C63 C 0.9252(4) 1.1718(4) 0.0804(4) 0.1304(19) Uani 1 d . . .
H63A H 0.9375 1.1232 0.0508 0.196 Uiso 1 calc . . GR
H63B H 0.9295 1.2155 0.0484 0.196 Uiso 1 calc . . GR
H63C H 0.8521 1.1420 0.0833 0.196 Uiso 1 calc . . GR
C41 C 0.2645(4) 0.8829(4) 0.1752(3) 0.1087(15) Uani 1 d . . .
H41A H 0.2791 0.9318 0.1485 0.163 Uiso 1 calc . . GR
H41B H 0.2481 0.9010 0.2259 0.163 Uiso 1 calc . . GR
H41C H 0.2011 0.8229 0.1331 0.163 Uiso 1 calc . . GR
C18I C 1.0963(8) 0.6944(12) 0.2583(13) 0.116(5) Uani 0.54(2) d A 1 .
H18A H 1.0734 0.6531 0.1994 0.174 Uiso 0.54(2) calc A 1 GR
H18B H 1.1710 0.7477 0.2764 0.174 Uiso 0.54(2) calc A 1 GR
H18C H 1.0451 0.7180 0.2592 0.174 Uiso 0.54(2) calc A 1 GR
C44 C 0.5327(6) 0.6441(4) -0.0108(4) 0.0850(19) Uani 0.674(6) d B 1 .
H44A H 0.5617 0.6016 -0.0026 0.127 Uiso 0.674(6) calc B 1 GR
H44B H 0.5926 0.7054 -0.0041 0.127 Uiso 0.674(6) calc B 1 GR
H44C H 0.4751 0.6168 -0.0690 0.127 Uiso 0.674(6) calc B 1 GR
C19 C 1.1570(9) 0.5849(9) 0.3151(12) 0.109(4) Uani 0.54(2) d A 1 .
H19A H 1.1519 0.5504 0.3559 0.163 Uiso 0.54(2) calc A 1 GR
H19B H 1.2347 0.6297 0.3291 0.163 Uiso 0.54(2) calc A 1 GR
H19C H 1.1244 0.5402 0.2559 0.163 Uiso 0.54(2) calc A 1 GR
C67 C 0.5288(3) 0.8715(3) 0.5316(3) 0.0765(10) Uani 1 d . . .
C72 C 0.5441(4) 0.9148(3) 0.4728(3) 0.0919(12) Uani 1 d . . .
H72 H 0.4820 0.8987 0.4234 0.110 Uiso 1 calc . . R
C68 C 0.6196(4) 0.8946(3) 0.6002(3) 0.0901(12) Uani 1 d . . .
H68 H 0.6104 0.8626 0.6408 0.108 Uiso 1 calc . . R
C69 C 0.7214(3) 0.9601(3) 0.6132(3) 0.0885(12) Uani 1 d . . .
H69 H 0.7823 0.9750 0.6631 0.106 Uiso 1 calc . . R
C70 C 0.7384(3) 1.0064(3) 0.5544(4) 0.0971(14) Uani 1 d . . .
H70 H 0.8105 1.0535 0.5637 0.117 Uiso 1 calc . . R
C71 C 0.6498(5) 0.9833(4) 0.4828(3) 0.1067(14) Uani 1 d . . .
H71 H 0.6595 1.0128 0.4406 0.128 Uiso 1 calc . . R
C73 C 0.4159(4) 0.8011(3) 0.5228(4) 0.139(2) Uani 1 d . . .
H73A H 0.4132 0.7414 0.5228 0.209 Uiso 1 calc . . GR
H73B H 0.3610 0.7907 0.4684 0.209 Uiso 1 calc . . GR
H73C H 0.3999 0.8251 0.5717 0.209 Uiso 1 calc . . GR
C44I C 0.5977(8) 0.6920(7) 0.0895(7) 0.078(4) Uani 0.326(6) d B 2 .
H44D H 0.6308 0.7304 0.0568 0.117 Uiso 0.326(6) calc B 2 GR
H44E H 0.6115 0.6390 0.0831 0.117 Uiso 0.326(6) calc B 2 GR
H44F H 0.6305 0.7308 0.1509 0.117 Uiso 0.326(6) calc B 2 GR
C43I C 0.4218(8) 0.5801(6) -0.0368(6) 0.063(3) Uani 0.326(6) d B 2 .
H43D H 0.4358 0.5278 -0.0355 0.095 Uiso 0.326(6) calc B 2 GR
H43E H 0.4493 0.6085 -0.0772 0.095 Uiso 0.326(6) calc B 2 GR
H43F H 0.3423 0.5565 -0.0557 0.095 Uiso 0.326(6) calc B 2 GR
C19I C 1.1520(11) 0.6018(9) 0.2716(13) 0.089(5) Uani 0.46(2) d A 2 .
H19D H 1.1496 0.5458 0.2835 0.133 Uiso 0.46(2) calc A 2 GR
H19E H 1.2291 0.6512 0.2901 0.133 Uiso 0.46(2) calc A 2 GR
H19F H 1.1136 0.5854 0.2093 0.133 Uiso 0.46(2) calc A 2 GR
C18 C 1.1065(8) 0.7259(6) 0.3108(10) 0.067(3) Uani 0.46(2) d A 2 .
H18D H 1.0616 0.7130 0.2509 0.100 Uiso 0.46(2) calc A 2 GR
H18E H 1.1841 0.7700 0.3236 0.100 Uiso 0.46(2) calc A 2 GR
H18F H 1.0814 0.7538 0.3506 0.100 Uiso 0.46(2) calc A 2 GR
C1 C 1.17492(17) 0.96439(14) 0.67937(14) 0.0353(5) Uani 1 d . . .
O2 O 0.84612(12) 0.83403(10) 0.50937(9) 0.0343(3) Uani 1 d . . .
C23 C 0.76127(17) 0.76981(14) 0.51787(13) 0.0327(4) Uani 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Na1 Na2 3.3036(16) 2_776 ?
Na1 Na2 4.0195(16) . ?
Na1 Na3 3.3151(15) . ?
Na1 Na3 4.159(2) 2_776 ?
Na1 O3 2.3063(17) . ?
Na1 O1 2.403(2) . ?
Na1 N2 2.711(2) . ?
Na1 N1 2.379(2) . ?
Na1 O2 2.3352(18) . ?
Na2 Na1 3.3037(16) 2_776 ?
Na2 Na3 3.2824(18) . ?
Na2 Na3 3.510(2) 2_776 ?
Na2 O3 2.2651(19) . ?
Na2 O1 2.2908(19) 2_776 ?
Na2 N3 2.414(2) . ?
Na2 C45 3.064(3) . ?
Na2 C1 3.101(2) 2_776 ?
Na2 O2 2.265(2) 2_776 ?
Na2 C23 3.107(3) 2_776 ?
Na3 Na1 4.159(2) 2_776 ?
Na3 Na2 3.510(2) 2_776 ?
Na3 O3 2.3608(19) . ?
Na3 O1 2.2824(18) 2_776 ?
Na3 N5 2.415(2) . ?
Na3 C45 2.922(3) . ?
Na3 C1 3.025(2) 2_776 ?
Na3 O2 2.2548(17) . ?
Na3 C23 3.080(2) . ?
O3 C45 1.305(3) . ?
O1 Na2 2.2907(19) 2_776 ?
O1 Na3 2.2823(17) 2_776 ?
O1 C1 1.304(3) . ?
N5 C28 1.365(3) . ?
N5 C31 1.328(3) . ?
N3 C50 1.366(3) . ?
N3 C53 1.324(3) . ?
N2 C16 1.430(3) . ?
N2 C10 1.268(3) . ?
N1 C6 1.348(3) . ?
N1 C9 1.323(3) . ?
C28 C27 1.425(3) . ?
C28 C23 1.451(3) . ?
N4 C54 1.250(3) . ?
N4 C55 1.425(3) . ?
C16 C11 1.401(3) . ?
C16 C15 1.410(3) . ?
C6 C5 1.426(3) . ?
C6 C1 1.455(3) . ?
C45 C50 1.449(3) . ?
C45 C46 1.387(3) . ?
C11 C12 1.392(3) . ?
C11 C20 1.518(3) . ?
C50 C49 1.420(3) . ?
N6 C32 1.267(3) . ?
N6 C33 1.426(3) . ?
C31 C32 1.465(3) . ?
C31 C30 1.417(3) . ?
C9 C10 1.468(3) . ?
C9 C8 1.405(3) . ?
C53 C54 1.498(3) . ?
C53 C52 1.394(4) . ?
C10 H10 0.9500 . ?
C32 H32 0.9500 . ?
C30 H30 0.9500 . ?
C30 C29 1.351(4) . ?
C27 C29 1.411(4) . ?
C27 C26 1.413(3) . ?
C54 H54 0.9500 . ?
C46 H46 0.9500 . ?
C46 C47 1.397(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.377(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.404(4) . ?
C2 C1 1.395(3) . ?
C15 C14 1.398(4) . ?
C15 C17 1.528(4) . ?
C20 H20 1.0000 . ?
C20 C21 1.521(4) . ?
C20 C22 1.525(4) . ?
C29 H29 0.9500 . ?
C14 H14 0.9500 . ?
C14 C13 1.380(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.400(4) . ?
C24 C23 1.398(3) . ?
C26 H26 0.9500 . ?
C26 C25 1.362(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C13 H13 0.9500 . ?
C49 C51 1.418(4) . ?
C49 C48 1.405(4) . ?
C38 C33 1.405(4) . ?
C38 C37 1.386(4) . ?
C38 C42 1.526(3) . ?
C25 H25 0.9500 . ?
C56 C55 1.391(4) . ?
C56 C57 1.388(4) . ?
C56 C64 1.523(4) . ?
C5 C4 1.407(4) . ?
C5 C7 1.411(4) . ?
C55 C60 1.394(4) . ?
C52 H52 0.9500 . ?
C52 C51 1.360(4) . ?
C57 H57 0.9500 . ?
C57 C58 1.374(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.371(4) . ?
C17 H17 1.0000 . ?
C17 C18I 1.563(11) . ?
C17 C19 1.511(12) . ?
C17 C19I 1.536(10) . ?
C17 C18 1.464(10) . ?
C4 H4 0.9500 . ?
C33 C34 1.405(4) . ?
C37 H37 0.9500 . ?
C37 C36 1.381(4) . ?
C58 H58 0.9500 . ?
C58 C59 1.365(5) . ?
C8 H8 0.9500 . ?
C8 C7 1.360(4) . ?
C60 C59 1.388(4) . ?
C60 C61 1.523(5) . ?
C51 H51 0.9500 . ?
C42 H42 1.0000 . ?
C42 C43 1.456(5) . ?
C42 C44 1.540(6) . ?
C42 C44I 1.403(10) . ?
C42 C43I 1.586(9) . ?
C35 H35 0.9500 . ?
C35 C34 1.394(4) . ?
C35 C36 1.365(5) . ?
C64 H64 1.0000 . ?
C64 C65 1.526(5) . ?
C64 C66 1.517(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C34 C39 1.523(5) . ?
C59 H59 0.9500 . ?
C47 H47 0.9500 . ?
C47 C48 1.358(4) . ?
C7 H7 0.9500 . ?
C36 H36 0.9500 . ?
C48 H48 0.9500 . ?
C39 H39 1.0000 . ?
C39 C40 1.529(5) . ?
C39 C41 1.528(5) . ?
C61 H61 1.0000 . ?
C61 C62 1.519(5) . ?
C61 C63 1.486(6) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C18I H18A 0.9800 . ?
C18I H18B 0.9800 . ?
C18I H18C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C67 C72 1.350(6) . ?
C67 C68 1.357(5) . ?
C67 C73 1.499(6) . ?
C72 H72 0.9500 . ?
C72 C71 1.407(6) . ?
C68 H68 0.9500 . ?
C68 C69 1.335(6) . ?
C69 H69 0.9500 . ?
C69 C70 1.383(6) . ?
C70 H70 0.9500 . ?
C70 C71 1.366(7) . ?
C71 H71 0.9500 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C44I H44D 0.9800 . ?
C44I H44E 0.9800 . ?
C44I H44F 0.9800 . ?
C43I H43D 0.9800 . ?
C43I H43E 0.9800 . ?
C43I H43F 0.9800 . ?
C19I H19D 0.9800 . ?
C19I H19E 0.9800 . ?
C19I H19F 0.9800 . ?
C18 H18D 0.9800 . ?
C18 H18E 0.9800 . ?
C18 H18F 0.9800 . ?
C1 Na2 3.101(2) 2_776 ?
C1 Na3 3.025(2) 2_776 ?
O2 Na2 2.265(2) 2_776 ?
O2 C23 1.307(3) . ?
C23 Na2 3.107(3) 2_776 ?

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
Na2 Na1 Na2 78.73(3) 2_776 . ?
Na2 Na1 Na3 50.62(3) 2_776 2_776 ?
Na2 Na1 Na3 50.79(3) . 2_776 ?
Na2 Na1 Na3 64.05(4) 2_776 . ?
Na3 Na1 Na2 52.10(3) . . ?
Na3 Na1 Na3 81.71(5) . 2_776 ?
O3 Na1 Na2 28.17(5) . . ?
O3 Na1 Na2 97.28(5) . 2_776 ?
O3 Na1 Na3 45.41(5) . . ?
O3 Na1 Na3 78.95(6) . 2_776 ?
O3 Na1 O1 105.41(7) . . ?
O3 Na1 N2 110.50(7) . . ?
O3 Na1 N1 147.78(7) . . ?
O3 Na1 O2 88.21(6) . . ?
O1 Na1 Na2 43.90(5) . 2_776 ?
O1 Na1 Na2 77.34(5) . . ?
O1 Na1 Na3 97.89(6) . . ?
O1 Na1 Na3 26.67(4) . 2_776 ?
O1 Na1 N2 134.51(6) . . ?
N2 Na1 Na2 132.70(5) . . ?
N2 Na1 Na2 148.24(5) . 2_776 ?
N2 Na1 Na3 148.08(5) . 2_776 ?
N2 Na1 Na3 127.21(6) . . ?
N1 Na1 Na2 131.38(6) . . ?
N1 Na1 Na2 98.72(6) . 2_776 ?
N1 Na1 Na3 89.97(6) . 2_776 ?
N1 Na1 Na3 162.40(6) . . ?
N1 Na1 O1 69.15(7) . . ?
N1 Na1 N2 65.54(7) . . ?
O2 Na1 Na2 89.08(5) . . ?
O2 Na1 Na2 43.26(5) . 2_776 ?
O2 Na1 Na3 42.81(4) . . ?
O2 Na1 Na3 89.47(5) . 2_776 ?
O2 Na1 O1 87.09(7) . . ?
O2 Na1 N2 120.42(7) . . ?
O2 Na1 N1 122.17(7) . . ?
Na1 Na2 Na1 101.27(3) 2_776 . ?
Na1 Na2 Na3 58.13(3) 2_776 2_776 ?
Na3 Na2 Na1 66.66(4) 2_776 . ?
Na3 Na2 Na1 78.31(5) . 2_776 ?
Na3 Na2 Na1 52.83(3) . . ?
Na3 Na2 Na3 93.02(5) . 2_776 ?
O3 Na2 Na1 28.73(4) . . ?
O3 Na2 Na1 118.42(6) . 2_776 ?
O3 Na2 Na3 45.99(5) . . ?
O3 Na2 Na3 95.37(7) . 2_776 ?
O3 Na2 O1 89.70(7) . 2_776 ?
O3 Na2 N3 72.34(7) . . ?
O3 Na2 C45 22.58(5) . . ?
O3 Na2 C1 97.00(7) . 2_776 ?
O3 Na2 O2 134.22(7) . 2_776 ?
O3 Na2 C23 146.67(7) . 2_776 ?
O1 Na2 Na1 92.99(5) 2_776 . ?
O1 Na2 Na1 46.66(5) 2_776 2_776 ?
O1 Na2 Na3 44.03(4) 2_776 . ?
O1 Na2 Na3 94.94(6) 2_776 2_776 ?
O1 Na2 N3 109.52(8) 2_776 . ?
O1 Na2 C45 92.57(7) 2_776 . ?
O1 Na2 C1 22.10(6) 2_776 2_776 ?
O1 Na2 C23 106.35(7) 2_776 2_776 ?
N3 Na2 Na1 149.69(6) . 2_776 ?
N3 Na2 Na1 98.08(6) . . ?
N3 Na2 Na3 152.15(6) . 2_776 ?
N3 Na2 Na3 95.48(7) . . ?
N3 Na2 C45 50.48(7) . . ?
N3 Na2 C1 91.86(8) . 2_776 ?
N3 Na2 C23 125.70(8) . 2_776 ?
C45 Na2 Na1 50.89(5) . . ?
C45 Na2 Na1 132.99(6) . 2_776 ?
C45 Na2 Na3 54.70(6) . . ?
C45 Na2 Na3 117.37(6) . 2_776 ?
C45 Na2 C1 91.36(7) . 2_776 ?
C45 Na2 C23 159.78(7) . 2_776 ?
C1 Na2 Na1 59.80(6) 2_776 2_776 ?
C1 Na2 Na1 109.18(6) 2_776 . ?
C1 Na2 Na3 56.48(5) 2_776 . ?
C1 Na2 Na3 114.79(6) 2_776 2_776 ?
C1 Na2 C23 108.85(7) 2_776 2_776 ?
O2 Na2 Na1 44.95(5) 2_776 2_776 ?
O2 Na2 Na1 105.57(5) 2_776 . ?
O2 Na2 Na3 38.95(5) 2_776 2_776 ?
O2 Na2 Na3 116.62(6) 2_776 . ?
O2 Na2 O1 91.53(7) 2_776 2_776 ?
O2 Na2 N3 147.41(7) 2_776 . ?
O2 Na2 C45 156.29(7) 2_776 . ?
O2 Na2 C1 100.96(7) 2_776 2_776 ?
O2 Na2 C23 21.72(6) 2_776 2_776 ?
C23 Na2 Na1 119.37(5) 2_776 . ?
C23 Na2 Na1 62.21(5) 2_776 2_776 ?
C23 Na2 Na3 55.07(6) 2_776 2_776 ?
C23 Na2 Na3 138.03(6) 2_776 . ?
Na1 Na3 Na1 98.29(5) . 2_776 ?
Na1 Na3 Na2 57.82(3) . 2_776 ?
Na2 Na3 Na1 51.07(3) . 2_776 ?
Na2 Na3 Na1 62.55(5) 2_776 2_776 ?
Na2 Na3 Na1 75.07(4) . . ?
Na2 Na3 Na2 86.98(5) . 2_776 ?
O3 Na3 Na1 90.88(5) . 2_776 ?
O3 Na3 Na1 44.08(4) . . ?
O3 Na3 Na2 90.94(5) . 2_776 ?
O3 Na3 Na2 43.63(4) . . ?
O3 Na3 N5 131.64(7) . . ?
O3 Na3 C45 25.91(6) . . ?
O3 Na3 C1 97.00(7) . 2_776 ?
O3 Na3 C23 104.66(6) . . ?
O1 Na3 Na1 28.20(4) 2_776 2_776 ?
O1 Na3 Na1 114.04(6) 2_776 . ?
O1 Na3 Na2 44.23(5) 2_776 . ?
O1 Na3 Na2 90.61(7) 2_776 2_776 ?
O1 Na3 O3 87.56(7) 2_776 . ?
O1 Na3 N5 138.62(7) 2_776 . ?
O1 Na3 C45 96.53(7) 2_776 . ?
O1 Na3 C1 23.55(6) 2_776 2_776 ?
O1 Na3 C23 143.71(7) 2_776 . ?
N5 Na3 Na1 105.26(6) . . ?
N5 Na3 Na1 135.82(6) . 2_776 ?
N5 Na3 Na2 99.90(7) . 2_776 ?
N5 Na3 Na2 172.11(6) . . ?
N5 Na3 C45 114.20(7) . . ?
N5 Na3 C1 121.08(7) . 2_776 ?
N5 Na3 C23 50.30(7) . . ?
C45 Na3 Na1 109.90(6) . 2_776 ?
C45 Na3 Na1 60.56(5) . . ?
C45 Na3 Na2 115.02(6) . 2_776 ?
C45 Na3 Na2 58.84(5) . . ?
C45 Na3 C1 95.75(7) . 2_776 ?
C45 Na3 C23 109.38(6) . . ?
C1 Na3 Na1 49.86(5) 2_776 2_776 ?
C1 Na3 Na1 133.60(6) 2_776 . ?
C1 Na3 Na2 58.74(5) 2_776 . ?
C1 Na3 Na2 111.89(6) 2_776 2_776 ?
C1 Na3 C23 154.78(7) 2_776 . ?
O2 Na3 Na1 101.69(6) . 2_776 ?
O2 Na3 Na1 44.73(5) . . ?
O2 Na3 Na2 111.60(6) . . ?
O2 Na3 Na2 39.17(4) . 2_776 ?
O2 Na3 O3 88.81(6) . . ?
O2 Na3 O1 129.56(7) . 2_776 ?
O2 Na3 N5 72.47(7) . . ?
O2 Na3 C45 101.50(6) . . ?
O2 Na3 C1 150.81(7) . 2_776 ?
O2 Na3 C23 22.18(6) . . ?
C23 Na3 Na1 116.14(5) . 2_776 ?
C23 Na3 Na1 62.34(5) . . ?
C23 Na3 Na2 133.64(6) . . ?
C23 Na3 Na2 55.81(5) . 2_776 ?
Na1 O3 Na3 90.51(7) . . ?
Na2 O3 Na1 123.11(8) . . ?
Na2 O3 Na3 90.38(7) . . ?
C45 O3 Na1 119.74(13) . . ?
C45 O3 Na2 115.62(13) . . ?
C45 O3 Na3 101.84(14) . . ?
Na2 O1 Na1 89.44(7) 2_776 . ?
Na3 O1 Na1 125.13(8) 2_776 . ?
Na3 O1 Na2 91.74(7) 2_776 2_776 ?
C1 O1 Na1 116.03(13) . . ?
C1 O1 Na2 116.54(14) . 2_776 ?
C1 O1 Na3 112.08(13) . 2_776 ?
C28 N5 Na3 111.43(13) . . ?
C31 N5 Na3 130.01(15) . . ?
C31 N5 C28 118.56(19) . . ?
C50 N3 Na2 110.69(14) . . ?
C53 N3 Na2 129.10(15) . . ?
C53 N3 C50 118.83(19) . . ?
C16 N2 Na1 132.16(13) . . ?
C10 N2 Na1 110.62(15) . . ?
C10 N2 C16 117.13(18) . . ?
C6 N1 Na1 117.03(14) . . ?
C9 N1 Na1 123.36(15) . . ?
C9 N1 C6 119.29(19) . . ?
N5 C28 C27 122.0(2) . . ?
N5 C28 C23 117.81(18) . . ?
C27 C28 C23 120.2(2) . . ?
C54 N4 C55 119.5(2) . . ?
C11 C16 N2 118.07(19) . . ?
C11 C16 C15 121.8(2) . . ?
C15 C16 N2 119.9(2) . . ?
N1 C6 C5 122.5(2) . . ?
N1 C6 C1 116.89(18) . . ?
C5 C6 C1 120.6(2) . . ?
Na3 C45 Na2 66.45(6) . . ?
O3 C45 Na2 41.80(10) . . ?
O3 C45 Na3 52.25(11) . . ?
O3 C45 C50 121.38(19) . . ?
O3 C45 C46 122.5(2) . . ?
C50 C45 Na2 80.53(12) . . ?
C50 C45 Na3 123.32(14) . . ?
C46 C45 Na2 160.49(18) . . ?
C46 C45 Na3 94.79(17) . . ?
C46 C45 C50 116.1(2) . . ?
C16 C11 C20 120.3(2) . . ?
C12 C11 C16 117.8(2) . . ?
C12 C11 C20 121.9(2) . . ?
N3 C50 C45 117.64(19) . . ?
N3 C50 C49 121.7(2) . . ?
C49 C50 C45 120.7(2) . . ?
C32 N6 C33 119.6(2) . . ?
N5 C31 C32 116.5(2) . . ?
N5 C31 C30 122.7(2) . . ?
C30 C31 C32 120.8(2) . . ?
N1 C9 C10 117.2(2) . . ?
N1 C9 C8 122.4(2) . . ?
C8 C9 C10 120.5(2) . . ?
N3 C53 C54 114.8(2) . . ?
N3 C53 C52 123.4(2) . . ?
C52 C53 C54 121.8(2) . . ?
N2 C10 C9 123.2(2) . . ?
N2 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?
N6 C32 C31 121.8(2) . . ?
N6 C32 H32 119.1 . . ?
C31 C32 H32 119.1 . . ?
C31 C30 H30 120.5 . . ?
C29 C30 C31 119.1(2) . . ?
C29 C30 H30 120.5 . . ?
C29 C27 C28 117.1(2) . . ?
C29 C27 C26 122.8(2) . . ?
C26 C27 C28 120.1(2) . . ?
N4 C54 C53 121.0(2) . . ?
N4 C54 H54 119.5 . . ?
C53 C54 H54 119.5 . . ?
C45 C46 H46 118.7 . . ?
C45 C46 C47 122.5(2) . . ?
C47 C46 H46 118.7 . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.3(2) . . ?
C13 C12 H12 119.4 . . ?
C3 C2 H2 119.0 . . ?
C1 C2 H2 119.0 . . ?
C1 C2 C3 122.1(2) . . ?
C16 C15 C17 121.7(2) . . ?
C14 C15 C16 117.6(2) . . ?
C14 C15 C17 120.6(2) . . ?
C11 C20 H20 106.8 . . ?
C11 C20 C21 113.3(2) . . ?
C11 C20 C22 112.1(2) . . ?
C21 C20 H20 106.8 . . ?
C21 C20 C22 110.6(2) . . ?
C22 C20 H20 106.8 . . ?
C30 C29 C27 120.5(2) . . ?
C30 C29 H29 119.8 . . ?
C27 C29 H29 119.8 . . ?
C15 C14 H14 119.5 . . ?
C13 C14 C15 120.9(2) . . ?
C13 C14 H14 119.5 . . ?
C25 C24 H24 118.8 . . ?
C23 C24 H24 118.8 . . ?
C23 C24 C25 122.3(2) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 C27 119.4(2) . . ?
C25 C26 H26 120.3 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C12 C13 C14 120.3(2) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C51 C49 C50 116.8(2) . . ?
C48 C49 C50 119.4(2) . . ?
C48 C49 C51 123.8(2) . . ?
C33 C38 C42 121.2(2) . . ?
C37 C38 C33 118.1(2) . . ?
C37 C38 C42 120.7(3) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 C24 121.6(2) . . ?
C26 C25 H25 119.2 . . ?
C55 C56 C64 120.7(2) . . ?
C57 C56 C55 117.0(3) . . ?
C57 C56 C64 122.3(3) . . ?
C4 C5 C6 119.7(2) . . ?
C4 C5 C7 124.3(2) . . ?
C7 C5 C6 116.0(2) . . ?
C56 C55 N4 117.8(2) . . ?
C56 C55 C60 122.7(2) . . ?
C60 C55 N4 119.5(2) . . ?
C53 C52 H52 120.6 . . ?
C51 C52 C53 118.7(2) . . ?
C51 C52 H52 120.6 . . ?
C56 C57 H57 119.3 . . ?
C58 C57 C56 121.5(3) . . ?
C58 C57 H57 119.3 . . ?
C2 C3 H3 119.2 . . ?
C4 C3 C2 121.6(2) . . ?
C4 C3 H3 119.2 . . ?
C15 C17 H17 108.4 . . ?
C15 C17 C18I 109.0(4) . . ?
C15 C17 C19I 116.1(5) . . ?
C18I C17 H17 108.4 . . ?
C19 C17 C15 108.5(5) . . ?
C19 C17 H17 108.4 . . ?
C19 C17 C18I 114.0(7) . . ?
C19 C17 C19I 31.8(6) . . ?
C19I C17 H17 127.4 . . ?
C19I C17 C18I 82.8(7) . . ?
C18 C17 C15 111.5(4) . . ?
C18 C17 H17 76.0 . . ?
C18 C17 C18I 33.8(6) . . ?
C18 C17 C19 135.8(6) . . ?
C18 C17 C19I 110.2(6) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 C5 119.6(2) . . ?
C3 C4 H4 120.2 . . ?
C38 C33 N6 119.5(2) . . ?
C38 C33 C34 121.8(3) . . ?
C34 C33 N6 118.5(3) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 C38 120.6(3) . . ?
C36 C37 H37 119.7 . . ?
C57 C58 H58 120.0 . . ?
C59 C58 C57 120.0(3) . . ?
C59 C58 H58 120.0 . . ?
C9 C8 H8 120.5 . . ?
C7 C8 C9 118.9(2) . . ?
C7 C8 H8 120.5 . . ?
C55 C60 C61 121.1(3) . . ?
C59 C60 C55 117.2(3) . . ?
C59 C60 C61 121.7(3) . . ?
C49 C51 H51 119.7 . . ?
C52 C51 C49 120.5(2) . . ?
C52 C51 H51 119.7 . . ?
C38 C42 H42 106.5 . . ?
C38 C42 C44 113.6(3) . . ?
C38 C42 C43I 110.1(4) . . ?
C43 C42 C38 111.6(3) . . ?
C43 C42 H42 106.5 . . ?
C43 C42 C44 111.7(4) . . ?
C43 C42 C43I 65.4(5) . . ?
C44 C42 H42 106.5 . . ?
C44 C42 C43I 52.4(5) . . ?
C44I C42 C38 114.2(5) . . ?
C44I C42 H42 43.7 . . ?
C44I C42 C43 130.9(6) . . ?
C44I C42 C44 63.9(6) . . ?
C44I C42 C43I 112.3(6) . . ?
C43I C42 H42 142.8 . . ?
C34 C35 H35 119.3 . . ?
C36 C35 H35 119.3 . . ?
C36 C35 C34 121.4(3) . . ?
C56 C64 H64 107.0 . . ?
C56 C64 C65 113.4(3) . . ?
C65 C64 H64 107.0 . . ?
C66 C64 C56 110.9(3) . . ?
C66 C64 H64 107.0 . . ?
C66 C64 C65 111.3(3) . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C33 C34 C39 120.7(3) . . ?
C35 C34 C33 117.3(3) . . ?
C35 C34 C39 122.0(3) . . ?
C58 C59 C60 121.5(3) . . ?
C58 C59 H59 119.3 . . ?
C60 C59 H59 119.3 . . ?
C46 C47 H47 119.3 . . ?
C48 C47 C46 121.3(2) . . ?
C48 C47 H47 119.3 . . ?
C5 C7 H7 119.6 . . ?
C8 C7 C5 120.8(2) . . ?
C8 C7 H7 119.6 . . ?
C37 C36 H36 119.6 . . ?
C35 C36 C37 120.8(3) . . ?
C35 C36 H36 119.6 . . ?
C49 C48 H48 120.1 . . ?
C47 C48 C49 119.8(3) . . ?
C47 C48 H48 120.1 . . ?
C34 C39 H39 108.0 . . ?
C34 C39 C40 109.1(3) . . ?
C34 C39 C41 113.1(3) . . ?
C40 C39 H39 108.0 . . ?
C41 C39 H39 108.0 . . ?
C41 C39 C40 110.4(3) . . ?
C60 C61 H61 105.8 . . ?
C62 C61 C60 113.6(3) . . ?
C62 C61 H61 105.8 . . ?
C63 C61 C60 111.1(4) . . ?
C63 C61 H61 105.8 . . ?
C63 C61 C62 113.9(4) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
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 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C17 C18I H18A 109.5 . . ?
C17 C18I H18B 109.5 . . ?
C17 C18I H18C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
C72 C67 C68 117.7(4) . . ?
C72 C67 C73 121.8(4) . . ?
C68 C67 C73 120.6(5) . . ?
C67 C72 H72 119.2 . . ?
C67 C72 C71 121.6(4) . . ?
C71 C72 H72 119.2 . . ?
C67 C68 H68 118.5 . . ?
C69 C68 C67 122.9(4) . . ?
C69 C68 H68 118.5 . . ?
C68 C69 H69 119.9 . . ?
C68 C69 C70 120.2(4) . . ?
C70 C69 H69 119.9 . . ?
C69 C70 H70 120.5 . . ?
C71 C70 C69 118.9(4) . . ?
C71 C70 H70 120.5 . . ?
C72 C71 H71 120.7 . . ?
C70 C71 C72 118.6(5) . . ?
C70 C71 H71 120.7 . . ?
C67 C73 H73A 109.5 . . ?
C67 C73 H73B 109.5 . . ?
C67 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C42 C44I H44D 109.5 . . ?
C42 C44I H44E 109.5 . . ?
C42 C44I H44F 109.5 . . ?
H44D C44I H44E 109.5 . . ?
H44D C44I H44F 109.5 . . ?
H44E C44I H44F 109.5 . . ?
C42 C43I H43D 109.5 . . ?
C42 C43I H43E 109.5 . . ?
C42 C43I H43F 109.5 . . ?
H43D C43I H43E 109.5 . . ?
H43D C43I H43F 109.5 . . ?
H43E C43I H43F 109.5 . . ?
C17 C19I H19D 109.5 . . ?
C17 C19I H19E 109.5 . . ?
C17 C19I H19F 109.5 . . ?
H19D C19I H19E 109.5 . . ?
H19D C19I H19F 109.5 . . ?
H19E C19I H19F 109.5 . . ?
C17 C18 H18D 109.5 . . ?
C17 C18 H18E 109.5 . . ?
C17 C18 H18F 109.5 . . ?
H18D C18 H18E 109.5 . . ?
H18D C18 H18F 109.5 . . ?
H18E C18 H18F 109.5 . . ?
Na3 C1 Na2 64.78(5) 2_776 2_776 ?
O1 C1 Na2 41.36(11) . 2_776 ?
O1 C1 Na3 44.37(10) . 2_776 ?
O1 C1 C6 119.74(19) . . ?
O1 C1 C2 123.9(2) . . ?
C6 C1 Na2 127.43(14) . 2_776 ?
C6 C1 Na3 146.37(16) . 2_776 ?
C2 C1 Na2 100.52(15) . 2_776 ?
C2 C1 Na3 87.08(14) . 2_776 ?
C2 C1 C6 116.38(19) . . ?
Na2 O2 Na1 91.78(7) 2_776 . ?
Na3 O2 Na1 92.46(7) . . ?
Na3 O2 Na2 101.88(7) . 2_776 ?
C23 O2 Na1 128.91(13) . . ?
C23 O2 Na2 118.39(13) . 2_776 ?
C23 O2 Na3 117.19(13) . . ?
Na3 C23 Na2 69.12(6) . 2_776 ?
C28 C23 Na2 134.39(14) . 2_776 ?
C28 C23 Na3 80.43(12) . . ?
C24 C23 Na2 96.30(14) . 2_776 ?
C24 C23 Na3 163.14(17) . . ?
C24 C23 C28 116.4(2) . . ?
O2 C23 Na2 39.89(9) . 2_776 ?
O2 C23 Na3 40.63(10) . . ?
O2 C23 C28 121.06(19) . . ?
O2 C23 C24 122.5(2) . . ?

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 Na2 Na3 Na1 -114.04(4) 2_776 . . . ?
Na1 Na2 Na3 Na1 114.04(4) . . . 2_776 ?
Na1 Na2 Na3 Na2 57.46(3) . . . 2_776 ?
Na1 Na2 Na3 Na2 -56.58(4) 2_776 . . 2_776 ?
Na1 Na2 Na3 O3 -151.13(6) 2_776 . . . ?
Na1 Na2 Na3 O3 -37.09(6) . . . . ?
Na1 Na2 Na3 O1 37.40(6) 2_776 . . 2_776 ?
Na1 Na2 Na3 O1 151.44(7) . . . 2_776 ?
Na1 Na2 Na3 N5 152.5(4) 2_776 . . . ?
Na1 Na2 Na3 N5 -93.5(4) . . . . ?
Na1 Na2 Na3 C45 -64.33(6) . . . . ?
Na1 Na2 Na3 C45 -178.37(6) 2_776 . . . ?
Na1 Na2 Na3 C1 61.38(6) 2_776 . . 2_776 ?
Na1 Na2 Na3 C1 175.41(6) . . . 2_776 ?
Na1 Na2 Na3 O2 -87.72(6) 2_776 . . . ?
Na1 Na2 Na3 O2 26.32(5) . . . . ?
Na1 Na2 Na3 C23 -90.70(7) 2_776 . . . ?
Na1 Na2 Na3 C23 23.34(6) . . . . ?
Na1 Na2 O3 Na1 -58.33(10) 2_776 . . . ?
Na1 Na2 O3 Na3 32.53(7) 2_776 . . . ?
Na1 Na2 O3 Na3 90.86(9) . . . . ?
Na1 Na2 O3 C45 -165.8(2) . . . . ?
Na1 Na2 O3 C45 135.87(14) 2_776 . . . ?
Na1 Na2 N3 C50 24.48(15) . . . . ?
Na1 Na2 N3 C50 -104.86(16) 2_776 . . . ?
Na1 Na2 N3 C53 61.4(2) 2_776 . . . ?
Na1 Na2 N3 C53 -169.28(19) . . . . ?
Na1 Na2 C45 Na3 67.77(5) . . . . ?
Na1 Na2 C45 Na3 2.19(8) 2_776 . . . ?
Na1 Na2 C45 O3 -56.84(17) 2_776 . . . ?
Na1 Na2 C45 O3 8.74(13) . . . . ?
Na1 Na2 C45 C50 135.05(12) 2_776 . . . ?
Na1 Na2 C45 C50 -159.37(15) . . . . ?
Na1 Na2 C45 C46 -14.6(5) 2_776 . . . ?
Na1 Na2 C45 C46 51.0(5) . . . . ?
Na1 Na3 O3 Na1 101.05(6) 2_776 . . . ?
Na1 Na3 O3 Na2 -123.11(8) . . . . ?
Na1 Na3 O3 Na2 -22.07(5) 2_776 . . . ?
Na1 Na3 O3 C45 -138.38(12) 2_776 . . . ?
Na1 Na3 O3 C45 120.58(14) . . . . ?
Na1 Na3 N5 C28 32.80(14) . . . . ?
Na1 Na3 N5 C28 -86.89(14) 2_776 . . . ?
Na1 Na3 N5 C31 92.54(19) 2_776 . . . ?
Na1 Na3 N5 C31 -147.77(17) . . . . ?
Na1 Na3 C45 Na2 -1.35(5) 2_776 . . . ?
Na1 Na3 C45 Na2 -89.74(6) . . . . ?
Na1 Na3 C45 O3 -43.45(11) . . . . ?
Na1 Na3 C45 O3 44.94(13) 2_776 . . . ?
Na1 Na3 C45 C50 -61.27(18) 2_776 . . . ?
Na1 Na3 C45 C50 -149.65(18) . . . . ?
Na1 Na3 C45 C46 173.10(13) 2_776 . . . ?
Na1 Na3 C45 C46 84.71(15) . . . . ?
Na1 Na3 O2 Na1 -90.03(6) 2_776 . . . ?
Na1 Na3 O2 Na2 92.34(7) . . . 2_776 ?
Na1 Na3 O2 Na2 2.31(6) 2_776 . . 2_776 ?
Na1 Na3 O2 C23 133.18(13) 2_776 . . . ?
Na1 Na3 O2 C23 -136.79(15) . . . . ?
Na1 Na3 C23 Na2 68.23(5) . . . 2_776 ?
Na1 Na3 C23 Na2 -17.43(5) 2_776 . . 2_776 ?
Na1 Na3 C23 C28 -146.33(12) . . . . ?
Na1 Na3 C23 C28 128.02(11) 2_776 . . . ?
Na1 Na3 C23 C24 36.9(5) . . . . ?
Na1 Na3 C23 C24 -48.8(5) 2_776 . . . ?
Na1 Na3 C23 O2 32.96(12) . . . . ?
Na1 Na3 C23 O2 -52.70(15) 2_776 . . . ?
Na1 O3 C45 Na2 -166.3(2) . . . . ?
Na1 O3 C45 Na3 97.49(13) . . . . ?
Na1 O3 C45 C50 -152.54(16) . . . . ?
Na1 O3 C45 C46 29.1(3) . . . . ?
Na1 O1 C1 Na2 -103.40(14) . . . 2_776 ?
Na1 O1 C1 Na3 152.76(18) . . . 2_776 ?
Na1 O1 C1 C6 10.8(3) . . . . ?
Na1 O1 C1 C2 -167.95(19) . . . . ?
Na1 N2 C16 C11 -74.3(2) . . . . ?
Na1 N2 C16 C15 100.8(2) . . . . ?
Na1 N2 C10 C9 0.8(3) . . . . ?
Na1 N1 C6 C5 173.8(2) . . . . ?
Na1 N1 C6 C1 -5.2(3) . . . . ?
Na1 N1 C9 C10 4.6(3) . . . . ?
Na1 N1 C9 C8 -174.9(2) . . . . ?
Na1 O2 C23 Na2 118.80(19) . . . 2_776 ?
Na1 O2 C23 Na3 -118.47(18) . . . . ?
Na1 O2 C23 C28 -117.65(18) . . . . ?
Na1 O2 C23 C24 62.9(3) . . . . ?
Na2 Na1 Na2 Na1 0.0 2_776 . . 2_776 ?
Na2 Na1 Na2 Na3 47.75(3) 2_776 . . 2_776 ?
Na2 Na1 Na2 Na3 -65.78(5) 2_776 . . . ?
Na2 Na1 Na2 O3 -130.25(10) 2_776 . . . ?
Na2 Na1 Na2 O1 -46.34(5) 2_776 . . 2_776 ?
Na2 Na1 Na2 N3 -156.55(6) 2_776 . . . ?
Na2 Na1 Na2 C45 -137.22(7) 2_776 . . . ?
Na2 Na1 Na2 C1 -61.73(6) 2_776 . . 2_776 ?
Na2 Na1 Na2 O2 46.09(5) 2_776 . . 2_776 ?
Na2 Na1 Na2 C23 64.32(6) 2_776 . . 2_776 ?
Na2 Na1 Na3 Na1 50.05(4) 2_776 . . 2_776 ?
Na2 Na1 Na3 Na1 -45.89(3) . . . 2_776 ?
Na2 Na1 Na3 Na2 95.94(5) 2_776 . . . ?
Na2 Na1 Na3 Na2 -95.94(5) . . . 2_776 ?
Na2 Na1 Na3 O3 36.74(6) . . . . ?
Na2 Na1 Na3 O3 132.67(7) 2_776 . . . ?
Na2 Na1 Na3 O1 -21.42(5) . . . 2_776 ?
Na2 Na1 Na3 O1 74.52(7) 2_776 . . 2_776 ?
Na2 Na1 Na3 N5 -92.23(7) 2_776 . . . ?
Na2 Na1 Na3 N5 171.83(6) . . . . ?
Na2 Na1 Na3 C45 62.33(6) . . . . ?
Na2 Na1 Na3 C45 158.27(6) 2_776 . . . ?
Na2 Na1 Na3 C1 90.52(8) 2_776 . . 2_776 ?
Na2 Na1 Na3 C1 -5.42(7) . . . 2_776 ?
Na2 Na1 Na3 O2 -144.15(7) . . . . ?
Na2 Na1 Na3 O2 -48.21(6) 2_776 . . . ?
Na2 Na1 Na3 C23 -65.18(6) 2_776 . . . ?
Na2 Na1 Na3 C23 -161.12(5) . . . . ?
Na2 Na1 O3 Na2 48.99(9) 2_776 . . . ?
Na2 Na1 O3 Na3 -90.79(9) . . . . ?
Na2 Na1 O3 Na3 -41.80(6) 2_776 . . . ?
Na2 Na1 O3 C45 -145.77(15) 2_776 . . . ?
Na2 Na1 O3 C45 165.2(2) . . . . ?
Na2 Na1 O1 Na2 86.81(5) . . . 2_776 ?
Na2 Na1 O1 Na3 -4.92(8) . . . 2_776 ?
Na2 Na1 O1 Na3 -91.74(9) 2_776 . . 2_776 ?
Na2 Na1 O1 C1 119.50(17) 2_776 . . . ?
Na2 Na1 O1 C1 -153.68(15) . . . . ?
Na2 Na1 N2 C16 -50.9(2) . . . . ?
Na2 Na1 N2 C16 119.24(18) 2_776 . . . ?
Na2 Na1 N2 C10 125.65(16) . . . . ?
Na2 Na1 N2 C10 -64.3(2) 2_776 . . . ?
Na2 Na1 N1 C6 57.15(19) . . . . ?
Na2 Na1 N1 C6 -25.47(17) 2_776 . . . ?
Na2 Na1 N1 C9 -129.34(18) . . . . ?
Na2 Na1 N1 C9 148.04(18) 2_776 . . . ?
Na2 Na1 O2 Na2 -74.45(5) . . . 2_776 ?
Na2 Na1 O2 Na3 101.98(7) 2_776 . . . ?
Na2 Na1 O2 Na3 27.53(5) . . . . ?
Na2 Na1 O2 C23 156.02(16) . . . . ?
Na2 Na1 O2 C23 -129.53(18) 2_776 . . . ?
Na2 Na3 O3 Na1 38.49(5) 2_776 . . . ?
Na2 Na3 O3 Na1 123.11(8) . . . . ?
Na2 Na3 O3 Na2 -84.63(7) 2_776 . . . ?
Na2 Na3 O3 C45 159.07(12) 2_776 . . . ?
Na2 Na3 O3 C45 -116.31(14) . . . . ?
Na2 Na3 N5 C28 -26.35(13) 2_776 . . . ?
Na2 Na3 N5 C28 124.1(4) . . . . ?
Na2 Na3 N5 C31 153.08(17) 2_776 . . . ?
Na2 Na3 N5 C31 -56.4(5) . . . . ?
Na2 Na3 C45 Na2 -69.51(7) 2_776 . . . ?
Na2 Na3 C45 O3 -23.22(13) 2_776 . . . ?
Na2 Na3 C45 O3 46.29(11) . . . . ?
Na2 Na3 C45 C50 -129.42(16) 2_776 . . . ?
Na2 Na3 C45 C50 -59.92(16) . . . . ?
Na2 Na3 C45 C46 174.45(16) . . . . ?
Na2 Na3 C45 C46 104.94(15) 2_776 . . . ?
Na2 Na3 O2 Na1 -37.49(6) . . . . ?
Na2 Na3 O2 Na1 -92.34(7) 2_776 . . . ?
Na2 Na3 O2 Na2 54.85(8) . . . 2_776 ?
Na2 Na3 O2 C23 130.87(16) 2_776 . . . ?
Na2 Na3 O2 C23 -174.28(12) . . . . ?
Na2 Na3 C23 Na2 42.62(8) . . . 2_776 ?
Na2 Na3 C23 C28 -171.93(10) . . . . ?
Na2 Na3 C23 C28 145.45(13) 2_776 . . . ?
Na2 Na3 C23 C24 11.3(6) . . . . ?
Na2 Na3 C23 C24 -31.4(5) 2_776 . . . ?
Na2 Na3 C23 O2 7.35(16) . . . . ?
Na2 Na3 C23 O2 -35.27(12) 2_776 . . . ?
Na2 O3 C45 Na3 -96.20(12) . . . . ?
Na2 O3 C45 C50 13.8(3) . . . . ?
Na2 O3 C45 C46 -164.6(2) . . . . ?
Na2 O1 C1 Na3 -103.84(14) 2_776 . . 2_776 ?
Na2 O1 C1 C6 114.2(2) 2_776 . . . ?
Na2 O1 C1 C2 -64.6(3) 2_776 . . . ?
Na2 N3 C50 C45 -9.3(2) . . . . ?
Na2 N3 C50 C49 169.4(2) . . . . ?
Na2 N3 C53 C54 13.7(3) . . . . ?
Na2 N3 C53 C52 -166.9(2) . . . . ?
Na2 C45 C50 N3 6.94(18) . . . . ?
Na2 C45 C50 C49 -171.8(2) . . . . ?
Na2 C45 C46 C47 150.6(4) . . . . ?
Na2 O2 C23 Na3 122.73(16) 2_776 . . . ?
Na2 O2 C23 C28 123.55(17) 2_776 . . . ?
Na2 O2 C23 C24 -55.9(2) 2_776 . . . ?
Na3 Na1 Na2 Na1 65.77(5) . . . 2_776 ?
Na3 Na1 Na2 Na1 -47.75(3) 2_776 . . 2_776 ?
Na3 Na1 Na2 Na3 -113.53(5) 2_776 . . . ?
Na3 Na1 Na2 Na3 113.53(5) . . . 2_776 ?
Na3 Na1 Na2 O3 -64.48(10) . . . . ?
Na3 Na1 Na2 O3 -178.00(10) 2_776 . . . ?
Na3 Na1 Na2 O1 -94.09(6) 2_776 . . 2_776 ?
Na3 Na1 Na2 O1 19.43(5) . . . 2_776 ?
Na3 Na1 Na2 N3 155.70(6) 2_776 . . . ?
Na3 Na1 Na2 N3 -90.77(7) . . . . ?
Na3 Na1 Na2 C45 -71.45(7) . . . . ?
Na3 Na1 Na2 C45 175.03(6) 2_776 . . . ?
Na3 Na1 Na2 C1 4.05(5) . . . 2_776 ?
Na3 Na1 Na2 C1 -109.48(7) 2_776 . . 2_776 ?
Na3 Na1 Na2 O2 -1.67(5) 2_776 . . 2_776 ?
Na3 Na1 Na2 O2 111.86(7) . . . 2_776 ?
Na3 Na1 Na2 C23 130.09(7) . . . 2_776 ?
Na3 Na1 Na2 C23 16.56(5) 2_776 . . 2_776 ?
Na3 Na1 Na3 Na1 0.0 2_776 . . 2_776 ?
Na3 Na1 Na3 Na2 -50.05(4) 2_776 . . 2_776 ?
Na3 Na1 Na3 Na2 45.89(3) 2_776 . . . ?
Na3 Na1 Na3 O3 82.63(7) 2_776 . . . ?
Na3 Na1 Na3 O1 24.47(5) 2_776 . . 2_776 ?
Na3 Na1 Na3 N5 -142.28(6) 2_776 . . . ?
Na3 Na1 Na3 C45 108.22(7) 2_776 . . . ?
Na3 Na1 Na3 C1 40.47(7) 2_776 . . 2_776 ?
Na3 Na1 Na3 O2 -98.26(7) 2_776 . . . ?
Na3 Na1 Na3 C23 -115.23(6) 2_776 . . . ?
Na3 Na1 O3 Na2 1.58(8) 2_776 . . . ?
Na3 Na1 O3 Na2 90.79(9) . . . . ?
Na3 Na1 O3 Na3 -89.21(5) 2_776 . . . ?
Na3 Na1 O3 C45 -103.97(17) . . . . ?
Na3 Na1 O3 C45 166.82(16) 2_776 . . . ?
Na3 Na1 O1 Na2 91.74(9) 2_776 . . 2_776 ?
Na3 Na1 O1 Na2 38.63(5) . . . 2_776 ?
Na3 Na1 O1 Na3 -53.11(9) . . . 2_776 ?
Na3 Na1 O1 C1 -148.8(2) 2_776 . . . ?
Na3 Na1 O1 C1 158.14(15) . . . . ?
Na3 Na1 N2 C16 -132.49(17) 2_776 . . . ?
Na3 Na1 N2 C16 18.7(2) . . . . ?
Na3 Na1 N2 C10 -164.77(15) . . . . ?
Na3 Na1 N2 C10 44.0(2) 2_776 . . . ?
Na3 Na1 N1 C6 24.59(16) 2_776 . . . ?
Na3 Na1 N1 C6 -36.8(3) . . . . ?
Na3 Na1 N1 C9 -161.90(19) 2_776 . . . ?
Na3 Na1 N1 C9 136.7(2) . . . . ?
Na3 Na1 O2 Na2 -101.98(7) . . . 2_776 ?
Na3 Na1 O2 Na2 -23.65(5) 2_776 . . 2_776 ?
Na3 Na1 O2 Na3 78.33(6) 2_776 . . . ?
Na3 Na1 O2 C23 -153.18(16) 2_776 . . . ?
Na3 Na1 O2 C23 128.49(18) . . . . ?
Na3 Na2 Na3 Na1 -57.46(3) 2_776 . . . ?
Na3 Na2 Na3 Na1 56.58(4) 2_776 . . 2_776 ?
Na3 Na2 Na3 Na2 0.0 2_776 . . 2_776 ?
Na3 Na2 Na3 O3 -94.55(7) 2_776 . . . ?
Na3 Na2 Na3 O1 93.98(7) 2_776 . . 2_776 ?
Na3 Na2 Na3 N5 -150.9(4) 2_776 . . . ?
Na3 Na2 Na3 C45 -121.79(6) 2_776 . . . ?
Na3 Na2 Na3 C1 117.96(6) 2_776 . . 2_776 ?
Na3 Na2 Na3 O2 -31.14(5) 2_776 . . . ?
Na3 Na2 Na3 C23 -34.12(7) 2_776 . . . ?
Na3 Na2 O3 Na1 -90.86(9) . . . . ?
Na3 Na2 O3 Na1 -1.84(9) 2_776 . . . ?
Na3 Na2 O3 Na3 89.02(5) 2_776 . . . ?
Na3 Na2 O3 C45 -167.64(14) 2_776 . . . ?
Na3 Na2 O3 C45 103.34(16) . . . . ?
Na3 Na2 N3 C50 -28.70(15) . . . . ?
Na3 Na2 N3 C50 78.46(19) 2_776 . . . ?
Na3 Na2 N3 C53 -115.3(2) 2_776 . . . ?
Na3 Na2 N3 C53 137.54(19) . . . . ?
Na3 Na2 C45 Na3 72.91(6) 2_776 . . . ?
Na3 Na2 C45 O3 13.88(16) 2_776 . . . ?
Na3 Na2 C45 O3 -59.03(14) . . . . ?
Na3 Na2 C45 C50 -154.23(12) 2_776 . . . ?
Na3 Na2 C45 C50 132.86(14) . . . . ?
Na3 Na2 C45 C46 56.1(5) 2_776 . . . ?
Na3 Na2 C45 C46 -16.8(5) . . . . ?
Na3 O3 C45 Na2 96.20(12) . . . . ?
Na3 O3 C45 C50 110.0(2) . . . . ?
Na3 O3 C45 C46 -68.3(2) . . . . ?
Na3 O1 C1 Na2 103.84(14) 2_776 . . 2_776 ?
Na3 O1 C1 C6 -141.93(17) 2_776 . . . ?
Na3 O1 C1 C2 39.3(3) 2_776 . . . ?
Na3 N5 C28 C27 178.28(15) . . . . ?
Na3 N5 C28 C23 -2.3(2) . . . . ?
Na3 N5 C31 C32 -1.5(3) . . . . ?
Na3 N5 C31 C30 178.94(16) . . . . ?
Na3 C45 C50 N3 60.5(3) . . . . ?
Na3 C45 C50 C49 -118.3(2) . . . . ?
Na3 C45 C46 C47 135.2(3) . . . . ?
Na3 O2 C23 Na2 -122.73(16) . . . 2_776 ?
Na3 O2 C23 C28 0.8(2) . . . . ?
Na3 O2 C23 C24 -178.66(16) . . . . ?
O3 Na1 Na2 Na1 130.25(10) . . . 2_776 ?
O3 Na1 Na2 Na3 178.00(10) . . . 2_776 ?
O3 Na1 Na2 Na3 64.48(10) . . . . ?
O3 Na1 Na2 O1 83.91(10) . . . 2_776 ?
O3 Na1 Na2 N3 -26.30(10) . . . . ?
O3 Na1 Na2 C45 -6.97(10) . . . . ?
O3 Na1 Na2 C1 68.52(11) . . . 2_776 ?
O3 Na1 Na2 O2 176.34(11) . . . 2_776 ?
O3 Na1 Na2 C23 -165.43(11) . . . 2_776 ?
O3 Na1 Na3 Na1 -82.63(6) . . . 2_776 ?
O3 Na1 Na3 Na2 -36.74(6) . . . . ?
O3 Na1 Na3 Na2 -132.67(7) . . . 2_776 ?
O3 Na1 Na3 O1 -58.16(8) . . . 2_776 ?
O3 Na1 Na3 N5 135.10(8) . . . . ?
O3 Na1 Na3 C45 25.59(7) . . . . ?
O3 Na1 Na3 C1 -42.16(9) . . . 2_776 ?
O3 Na1 Na3 O2 179.11(8) . . . . ?
O3 Na1 Na3 C23 162.15(7) . . . . ?
O3 Na1 O1 Na2 84.44(7) . . . 2_776 ?
O3 Na1 O1 Na3 -7.29(11) . . . 2_776 ?
O3 Na1 O1 C1 -156.05(15) . . . . ?
O3 Na1 N2 C16 -30.2(2) . . . . ?
O3 Na1 N2 C10 146.32(16) . . . . ?
O3 Na1 N1 C6 93.5(2) . . . . ?
O3 Na1 N1 C9 -93.0(2) . . . . ?
O3 Na1 O2 Na2 -102.61(7) . . . 2_776 ?
O3 Na1 O2 Na3 -0.63(6) . . . . ?
O3 Na1 O2 C23 127.86(17) . . . . ?
O3 Na2 Na3 Na1 37.09(6) . . . . ?
O3 Na2 Na3 Na1 151.13(6) . . . 2_776 ?
O3 Na2 Na3 Na2 94.55(7) . . . 2_776 ?
O3 Na2 Na3 O1 -171.47(9) . . . 2_776 ?
O3 Na2 Na3 N5 -56.4(4) . . . . ?
O3 Na2 Na3 C45 -27.24(7) . . . . ?
O3 Na2 Na3 C1 -147.50(8) . . . 2_776 ?
O3 Na2 Na3 O2 63.40(8) . . . . ?
O3 Na2 Na3 C23 60.43(9) . . . . ?
O3 Na2 N3 C50 11.57(14) . . . . ?
O3 Na2 N3 C53 177.8(2) . . . . ?
O3 Na2 C45 Na3 59.03(14) . . . . ?
O3 Na2 C45 C50 -168.1(2) . . . . ?
O3 Na2 C45 C46 42.3(5) . . . . ?
O3 Na3 N5 C28 73.88(16) . . . . ?
O3 Na3 N5 C31 -106.69(19) . . . . ?
O3 Na3 C45 Na2 -46.29(11) . . . . ?
O3 Na3 C45 C50 -106.2(2) . . . . ?
O3 Na3 C45 C46 128.2(2) . . . . ?
O3 Na3 O2 Na1 0.62(6) . . . . ?
O3 Na3 O2 Na2 92.96(7) . . . 2_776 ?
O3 Na3 O2 C23 -136.17(14) . . . . ?
O3 Na3 C23 Na2 80.96(6) . . . 2_776 ?
O3 Na3 C23 C28 -133.59(11) . . . . ?
O3 Na3 C23 C24 49.6(5) . . . . ?
O3 Na3 C23 O2 45.69(14) . . . . ?
O3 C45 C50 N3 -2.3(3) . . . . ?
O3 C45 C50 C49 178.9(2) . . . . ?
O3 C45 C46 C47 -177.3(3) . . . . ?
O1 Na1 Na2 Na1 -44.90(5) . . . 2_776 ?
O1 Na1 Na2 Na3 2.85(4) . . . 2_776 ?
O1 Na1 Na2 Na3 -110.68(6) . . . . ?
O1 Na1 Na2 O3 -175.15(11) . . . . ?
O1 Na1 Na2 O1 -91.24(7) . . . 2_776 ?
O1 Na1 Na2 N3 158.55(7) . . . . ?
O1 Na1 Na2 C45 177.87(7) . . . . ?
O1 Na1 Na2 C1 -106.63(8) . . . 2_776 ?
O1 Na1 Na2 O2 1.18(6) . . . 2_776 ?
O1 Na1 Na2 C23 19.41(7) . . . 2_776 ?
O1 Na1 Na3 Na1 21.27(5) . . . 2_776 ?
O1 Na1 Na3 Na2 -28.78(5) . . . 2_776 ?
O1 Na1 Na3 Na2 67.16(6) . . . . ?
O1 Na1 Na3 O3 103.90(8) . . . . ?
O1 Na1 Na3 O1 45.74(9) . . . 2_776 ?
O1 Na1 Na3 N5 -121.01(7) . . . . ?
O1 Na1 Na3 C45 129.49(7) . . . . ?
O1 Na1 Na3 C1 61.74(9) . . . 2_776 ?
O1 Na1 Na3 O2 -76.99(8) . . . . ?
O1 Na1 Na3 C23 -93.96(7) . . . . ?
O1 Na1 O3 Na2 4.90(11) . . . . ?
O1 Na1 O3 Na3 -85.88(7) . . . . ?
O1 Na1 O3 C45 170.15(15) . . . . ?
O1 Na1 N2 C16 -170.13(17) . . . . ?
O1 Na1 N2 C10 6.4(2) . . . . ?
O1 Na1 N1 C6 7.55(16) . . . . ?
O1 Na1 N1 C9 -178.9(2) . . . . ?
O1 Na1 O2 Na2 2.93(6) . . . 2_776 ?
O1 Na1 O2 Na3 104.90(6) . . . . ?
O1 Na1 O2 C23 -126.60(17) . . . . ?
O1 Na2 Na3 Na1 -37.40(6) 2_776 . . 2_776 ?
O1 Na2 Na3 Na1 -151.44(7) 2_776 . . . ?
O1 Na2 Na3 Na2 -93.98(7) 2_776 . . 2_776 ?
O1 Na2 Na3 O3 171.47(9) 2_776 . . . ?
O1 Na2 Na3 N5 115.1(4) 2_776 . . . ?
O1 Na2 Na3 C45 144.23(8) 2_776 . . . ?
O1 Na2 Na3 C1 23.97(8) 2_776 . . 2_776 ?
O1 Na2 Na3 O2 -125.12(9) 2_776 . . . ?
O1 Na2 Na3 C23 -128.10(9) 2_776 . . . ?
O1 Na2 O3 Na1 -96.77(10) 2_776 . . . ?
O1 Na2 O3 Na3 -5.92(6) 2_776 . . . ?
O1 Na2 O3 C45 97.42(16) 2_776 . . . ?
O1 Na2 N3 C50 -71.61(16) 2_776 . . . ?
O1 Na2 N3 C53 94.6(2) 2_776 . . . ?
O1 Na2 C45 Na3 -24.00(5) 2_776 . . . ?
O1 Na2 C45 O3 -83.02(16) 2_776 . . . ?
O1 Na2 C45 C50 108.86(13) 2_776 . . . ?
O1 Na2 C45 C46 -40.8(5) 2_776 . . . ?
O1 Na3 O3 Na1 129.06(7) 2_776 . . . ?
O1 Na3 O3 Na2 5.94(6) 2_776 . . . ?
O1 Na3 O3 C45 -110.36(13) 2_776 . . . ?
O1 Na3 N5 C28 -128.73(14) 2_776 . . . ?
O1 Na3 N5 C31 50.7(2) 2_776 . . . ?
O1 Na3 C45 Na2 24.23(5) 2_776 . . . ?
O1 Na3 C45 O3 70.52(13) 2_776 . . . ?
O1 Na3 C45 C50 -35.68(18) 2_776 . . . ?
O1 Na3 C45 C46 -161.32(14) 2_776 . . . ?
O1 Na3 O2 Na1 -85.23(9) 2_776 . . . ?
O1 Na3 O2 Na2 7.11(11) 2_776 . . 2_776 ?
O1 Na3 O2 C23 137.98(14) 2_776 . . . ?
O1 Na3 C23 Na2 -25.41(12) 2_776 . . 2_776 ?
O1 Na3 C23 C28 120.04(14) 2_776 . . . ?
O1 Na3 C23 C24 -56.8(6) 2_776 . . . ?
O1 Na3 C23 O2 -60.68(18) 2_776 . . . ?
N5 Na3 O3 Na1 -65.68(10) . . . . ?
N5 Na3 O3 Na2 171.20(8) . . . . ?
N5 Na3 O3 C45 54.89(15) . . . . ?
N5 Na3 C45 Na2 175.80(6) . . . . ?
N5 Na3 C45 O3 -137.91(13) . . . . ?
N5 Na3 C45 C50 115.88(17) . . . . ?
N5 Na3 C45 C46 -9.75(16) . . . . ?
N5 Na3 O2 Na1 135.33(7) . . . . ?
N5 Na3 O2 Na2 -132.33(8) . . . 2_776 ?
N5 Na3 O2 C23 -1.46(13) . . . . ?
N5 Na3 C23 Na2 -146.54(8) . . . 2_776 ?
N5 Na3 C23 C28 -1.09(10) . . . . ?
N5 Na3 C23 C24 -177.9(5) . . . . ?
N5 Na3 C23 O2 178.19(16) . . . . ?
N5 C28 C27 C29 3.1(3) . . . . ?
N5 C28 C27 C26 -179.0(2) . . . . ?
N5 C28 C23 Na2 49.5(3) . . . 2_776 ?
N5 C28 C23 Na3 1.68(16) . . . . ?
N5 C28 C23 C24 -179.35(18) . . . . ?
N5 C28 C23 O2 1.1(3) . . . . ?
N5 C31 C32 N6 -178.8(2) . . . . ?
N5 C31 C30 C29 2.6(4) . . . . ?
N3 Na2 Na3 Na1 96.00(6) . . . . ?
N3 Na2 Na3 Na1 -149.97(6) . . . 2_776 ?
N3 Na2 Na3 Na2 153.45(6) . . . 2_776 ?
N3 Na2 Na3 O3 58.91(7) . . . . ?
N3 Na2 Na3 O1 -112.57(8) . . . 2_776 ?
N3 Na2 Na3 N5 2.5(4) . . . . ?
N3 Na2 Na3 C45 31.66(7) . . . . ?
N3 Na2 Na3 C1 -88.59(7) . . . 2_776 ?
N3 Na2 Na3 O2 122.31(7) . . . . ?
N3 Na2 Na3 C23 119.33(8) . . . . ?
N3 Na2 O3 Na1 152.59(10) . . . . ?
N3 Na2 O3 Na3 -116.55(7) . . . . ?
N3 Na2 O3 C45 -13.21(15) . . . . ?
N3 Na2 C45 Na3 -137.36(9) . . . . ?
N3 Na2 C45 O3 163.61(18) . . . . ?
N3 Na2 C45 C50 -4.50(12) . . . . ?
N3 Na2 C45 C46 -154.1(5) . . . . ?
N3 C50 C49 C51 -0.2(4) . . . . ?
N3 C50 C49 C48 -179.1(3) . . . . ?
N3 C53 C54 N4 -173.6(2) . . . . ?
N3 C53 C52 C51 0.2(5) . . . . ?
N2 Na1 Na2 Na1 174.70(7) . . . 2_776 ?
N2 Na1 Na2 Na3 108.93(8) . . . . ?
N2 Na1 Na2 Na3 -137.54(7) . . . 2_776 ?
N2 Na1 Na2 O3 44.45(11) . . . . ?
N2 Na1 Na2 O1 128.36(8) . . . 2_776 ?
N2 Na1 Na2 N3 18.16(8) . . . . ?
N2 Na1 Na2 C45 37.48(8) . . . . ?
N2 Na1 Na2 C1 112.98(9) . . . 2_776 ?
N2 Na1 Na2 O2 -139.21(8) . . . 2_776 ?
N2 Na1 Na2 C23 -120.98(8) . . . 2_776 ?
N2 Na1 Na3 Na1 -165.09(7) . . . 2_776 ?
N2 Na1 Na3 Na2 144.86(7) . . . 2_776 ?
N2 Na1 Na3 Na2 -119.20(7) . . . . ?
N2 Na1 Na3 O3 -82.47(9) . . . . ?
N2 Na1 Na3 O1 -140.62(8) . . . 2_776 ?
N2 Na1 Na3 N5 52.63(9) . . . . ?
N2 Na1 Na3 C45 -56.87(8) . . . . ?
N2 Na1 Na3 C1 -124.62(9) . . . 2_776 ?
N2 Na1 Na3 O2 96.65(9) . . . . ?
N2 Na1 Na3 C23 79.68(8) . . . . ?
N2 Na1 O3 Na2 -146.67(8) . . . . ?
N2 Na1 O3 Na3 122.55(7) . . . . ?
N2 Na1 O3 C45 18.58(18) . . . . ?
N2 Na1 O1 Na2 -134.26(8) . . . 2_776 ?
N2 Na1 O1 Na3 134.00(9) . . . 2_776 ?
N2 Na1 O1 C1 -14.76(19) . . . . ?
N2 Na1 N1 C6 -176.54(18) . . . . ?
N2 Na1 N1 C9 -3.03(18) . . . . ?
N2 Na1 O2 Na2 144.57(7) . . . 2_776 ?
N2 Na1 O2 Na3 -113.46(8) . . . . ?
N2 Na1 O2 C23 15.04(18) . . . . ?
N2 C16 C11 C12 178.89(19) . . . . ?
N2 C16 C11 C20 -1.0(3) . . . . ?
N2 C16 C15 C14 -178.6(2) . . . . ?
N2 C16 C15 C17 -2.3(3) . . . . ?
N1 Na1 Na2 Na1 -91.74(8) . . . 2_776 ?
N1 Na1 Na2 Na3 -157.52(8) . . . . ?
N1 Na1 Na2 Na3 -43.99(8) . . . 2_776 ?
N1 Na1 Na2 O3 138.01(12) . . . . ?
N1 Na1 Na2 O1 -138.08(8) . . . 2_776 ?
N1 Na1 Na2 N3 111.71(9) . . . . ?
N1 Na1 Na2 C45 131.03(10) . . . . ?
N1 Na1 Na2 C1 -153.47(8) . . . 2_776 ?
N1 Na1 Na2 O2 -45.66(9) . . . 2_776 ?
N1 Na1 Na2 C23 -27.43(10) . . . 2_776 ?
N1 Na1 Na3 Na1 62.55(19) . . . 2_776 ?
N1 Na1 Na3 Na2 12.51(18) . . . 2_776 ?
N1 Na1 Na3 Na2 108.44(19) . . . . ?
N1 Na1 Na3 O3 145.2(2) . . . . ?
N1 Na1 Na3 O1 87.0(2) . . . 2_776 ?
N1 Na1 Na3 N5 -79.7(2) . . . . ?
N1 Na1 Na3 C45 170.78(19) . . . . ?
N1 Na1 Na3 C1 103.0(2) . . . 2_776 ?
N1 Na1 Na3 O2 -35.71(19) . . . . ?
N1 Na1 Na3 C23 -52.67(19) . . . . ?
N1 Na1 O3 Na2 -70.32(16) . . . . ?
N1 Na1 O3 Na3 -161.10(11) . . . . ?
N1 Na1 O3 C45 94.9(2) . . . . ?
N1 Na1 O1 Na2 -129.04(7) . . . 2_776 ?
N1 Na1 O1 Na3 139.23(10) . . . 2_776 ?
N1 Na1 O1 C1 -9.53(15) . . . . ?
N1 Na1 N2 C16 -175.5(2) . . . . ?
N1 Na1 N2 C10 1.01(16) . . . . ?
N1 Na1 O2 Na2 65.99(9) . . . 2_776 ?
N1 Na1 O2 Na3 167.96(7) . . . . ?
N1 Na1 O2 C23 -63.54(18) . . . . ?
N1 C6 C5 C4 -177.1(3) . . . . ?
N1 C6 C5 C7 0.9(4) . . . . ?
N1 C6 C1 Na2 45.5(3) . . . 2_776 ?
N1 C6 C1 Na3 -55.0(4) . . . 2_776 ?
N1 C6 C1 O1 -3.9(3) . . . . ?
N1 C6 C1 C2 175.0(2) . . . . ?
N1 C9 C10 N2 -3.4(4) . . . . ?
N1 C9 C8 C7 2.0(5) . . . . ?
C28 N5 C31 C32 177.87(18) . . . . ?
C28 N5 C31 C30 -1.7(3) . . . . ?
C28 C27 C29 C30 -2.1(4) . . . . ?
C28 C27 C26 C25 -1.8(4) . . . . ?
N4 C55 C60 C59 -171.1(2) . . . . ?
N4 C55 C60 C61 10.3(4) . . . . ?
C16 N2 C10 C9 177.9(2) . . . . ?
C16 C11 C12 C13 -1.1(3) . . . . ?
C16 C11 C20 C21 148.1(2) . . . . ?
C16 C11 C20 C22 -85.9(3) . . . . ?
C16 C15 C14 C13 0.7(4) . . . . ?
C16 C15 C17 C18I -107.9(10) . . . . ?
C16 C15 C17 C19 127.3(8) . . . . ?
C16 C15 C17 C19I 160.8(10) . . . . ?
C16 C15 C17 C18 -71.9(7) . . . . ?
C6 N1 C9 C10 178.0(2) . . . . ?
C6 N1 C9 C8 -1.5(4) . . . . ?
C6 C5 C4 C3 1.2(5) . . . . ?
C6 C5 C7 C8 -0.4(5) . . . . ?
C45 Na2 Na3 Na1 64.33(6) . . . . ?
C45 Na2 Na3 Na1 178.37(6) . . . 2_776 ?
C45 Na2 Na3 Na2 121.79(6) . . . 2_776 ?
C45 Na2 Na3 O3 27.24(7) . . . . ?
C45 Na2 Na3 O1 -144.23(8) . . . 2_776 ?
C45 Na2 Na3 N5 -29.1(4) . . . . ?
C45 Na2 Na3 C1 -120.26(8) . . . 2_776 ?
C45 Na2 Na3 O2 90.65(8) . . . . ?
C45 Na2 Na3 C23 87.67(9) . . . . ?
C45 Na2 O3 Na1 165.8(2) . . . . ?
C45 Na2 O3 Na3 -103.34(16) . . . . ?
C45 Na2 N3 C50 5.04(13) . . . . ?
C45 Na2 N3 C53 171.3(2) . . . . ?
C45 Na3 O3 Na1 -120.58(14) . . . . ?
C45 Na3 O3 Na2 116.31(14) . . . . ?
C45 Na3 N5 C28 96.96(14) . . . . ?
C45 Na3 N5 C31 -83.61(19) . . . . ?
C45 Na3 O2 Na1 23.35(7) . . . . ?
C45 Na3 O2 Na2 115.69(7) . . . 2_776 ?
C45 Na3 O2 C23 -113.44(14) . . . . ?
C45 Na3 C23 Na2 107.64(6) . . . 2_776 ?
C45 Na3 C23 C28 -106.92(12) . . . . ?
C45 Na3 C23 C24 76.3(5) . . . . ?
C45 Na3 C23 O2 72.37(15) . . . . ?
C45 C50 C49 C51 178.5(3) . . . . ?
C45 C50 C49 C48 -0.4(4) . . . . ?
C45 C46 C47 C48 -3.0(6) . . . . ?
C11 C16 C15 C14 -3.7(3) . . . . ?
C11 C16 C15 C17 172.6(2) . . . . ?
C11 C12 C13 C14 -1.8(4) . . . . ?
C50 N3 C53 C54 179.0(2) . . . . ?
C50 N3 C53 C52 -1.6(4) . . . . ?
C50 C45 C46 C47 4.3(4) . . . . ?
C50 C49 C51 C52 -1.2(5) . . . . ?
C50 C49 C48 C47 1.9(6) . . . . ?
N6 C33 C34 C35 -177.7(3) . . . . ?
N6 C33 C34 C39 5.1(4) . . . . ?
C31 N5 C28 C27 -1.2(3) . . . . ?
C31 N5 C28 C23 178.22(18) . . . . ?
C31 C30 C29 C27 -0.6(4) . . . . ?
C9 N1 C6 C5 0.0(4) . . . . ?
C9 N1 C6 C1 -179.0(2) . . . . ?
C9 C8 C7 C5 -0.9(5) . . . . ?
C53 N3 C50 C45 -177.1(2) . . . . ?
C53 N3 C50 C49 1.6(3) . . . . ?
C53 C52 C51 C49 1.2(5) . . . . ?
C10 N2 C16 C11 109.4(2) . . . . ?
C10 N2 C16 C15 -75.5(3) . . . . ?
C10 C9 C8 C7 -177.5(3) . . . . ?
C32 N6 C33 C38 80.0(3) . . . . ?
C32 N6 C33 C34 -105.1(3) . . . . ?
C32 C31 C30 C29 -176.9(2) . . . . ?
C30 C31 C32 N6 0.7(4) . . . . ?
C27 C28 C23 Na2 -130.99(19) . . . 2_776 ?
C27 C28 C23 Na3 -178.86(18) . . . . ?
C27 C28 C23 C24 0.1(3) . . . . ?
C27 C28 C23 O2 -179.40(18) . . . . ?
C27 C26 C25 C24 0.2(4) . . . . ?
C54 N4 C55 C56 94.4(3) . . . . ?
C54 N4 C55 C60 -89.5(3) . . . . ?
C54 C53 C52 C51 179.6(3) . . . . ?
C46 C45 C50 N3 176.1(2) . . . . ?
C46 C45 C50 C49 -2.6(3) . . . . ?
C46 C47 C48 C49 -0.3(6) . . . . ?
C12 C11 C20 C21 -31.8(3) . . . . ?
C12 C11 C20 C22 94.1(3) . . . . ?
C2 C3 C4 C5 -2.0(5) . . . . ?
C15 C16 C11 C12 3.9(3) . . . . ?
C15 C16 C11 C20 -176.0(2) . . . . ?
C15 C14 C13 C12 2.0(4) . . . . ?
C20 C11 C12 C13 178.8(2) . . . . ?
C29 C27 C26 C25 176.1(2) . . . . ?
C14 C15 C17 C18I 68.2(10) . . . . ?
C14 C15 C17 C19 -56.6(9) . . . . ?
C14 C15 C17 C19I -23.0(10) . . . . ?
C14 C15 C17 C18 104.2(7) . . . . ?
C26 C27 C29 C30 -180.0(2) . . . . ?
C38 C33 C34 C35 -2.9(4) . . . . ?
C38 C33 C34 C39 179.8(3) . . . . ?
C38 C37 C36 C35 -1.0(5) . . . . ?
C25 C24 C23 Na2 145.5(2) . . . 2_776 ?
C25 C24 C23 Na3 174.8(4) . . . . ?
C25 C24 C23 C28 -1.7(3) . . . . ?
C25 C24 C23 O2 177.8(2) . . . . ?
C56 C55 C60 C59 4.8(4) . . . . ?
C56 C55 C60 C61 -173.8(3) . . . . ?
C56 C57 C58 C59 1.9(4) . . . . ?
C5 C6 C1 Na2 -133.6(2) . . . 2_776 ?
C5 C6 C1 Na3 125.9(3) . . . 2_776 ?
C5 C6 C1 O1 177.0(2) . . . . ?
C5 C6 C1 C2 -4.1(3) . . . . ?
C55 N4 C54 C53 -178.7(2) . . . . ?
C55 C56 C57 C58 1.5(4) . . . . ?
C55 C56 C64 C65 -152.2(3) . . . . ?
C55 C56 C64 C66 81.8(3) . . . . ?
C55 C60 C59 C58 -1.2(4) . . . . ?
C55 C60 C61 C62 152.2(4) . . . . ?
C55 C60 C61 C63 -77.9(4) . . . . ?
C52 C53 C54 N4 7.0(4) . . . . ?
C57 C56 C55 N4 171.0(2) . . . . ?
C57 C56 C55 C60 -4.9(4) . . . . ?
C57 C56 C64 C65 28.8(4) . . . . ?
C57 C56 C64 C66 -97.3(3) . . . . ?
C57 C58 C59 C60 -2.0(5) . . . . ?
C3 C2 C1 Na2 144.9(2) . . . 2_776 ?
C3 C2 C1 Na3 -151.4(3) . . . 2_776 ?
C3 C2 C1 O1 -177.8(3) . . . . ?
C3 C2 C1 C6 3.4(4) . . . . ?
C17 C15 C14 C13 -175.6(3) . . . . ?
C4 C5 C7 C8 177.5(4) . . . . ?
C33 N6 C32 C31 -177.2(2) . . . . ?
C33 C38 C37 C36 -0.7(4) . . . . ?
C33 C38 C42 C43 66.5(4) . . . . ?
C33 C38 C42 C44 -166.2(4) . . . . ?
C33 C38 C42 C44I -95.4(7) . . . . ?
C33 C38 C42 C43I 137.2(5) . . . . ?
C33 C34 C39 C40 95.4(4) . . . . ?
C33 C34 C39 C41 -141.3(4) . . . . ?
C37 C38 C33 N6 177.4(2) . . . . ?
C37 C38 C33 C34 2.7(4) . . . . ?
C37 C38 C42 C43 -111.5(4) . . . . ?
C37 C38 C42 C44 15.8(5) . . . . ?
C37 C38 C42 C44I 86.6(7) . . . . ?
C37 C38 C42 C43I -40.8(6) . . . . ?
C8 C9 C10 N2 176.1(3) . . . . ?
C51 C49 C48 C47 -176.9(4) . . . . ?
C42 C38 C33 N6 -0.7(4) . . . . ?
C42 C38 C33 C34 -175.4(3) . . . . ?
C42 C38 C37 C36 177.4(3) . . . . ?
C35 C34 C39 C40 -81.7(4) . . . . ?
C35 C34 C39 C41 41.6(5) . . . . ?
C64 C56 C55 N4 -8.1(4) . . . . ?
C64 C56 C55 C60 176.0(3) . . . . ?
C64 C56 C57 C58 -179.4(3) . . . . ?
C34 C35 C36 C37 0.7(6) . . . . ?
C59 C60 C61 C62 -26.4(6) . . . . ?
C59 C60 C61 C63 103.6(4) . . . . ?
C7 C5 C4 C3 -176.7(4) . . . . ?
C36 C35 C34 C33 1.2(5) . . . . ?
C36 C35 C34 C39 178.4(4) . . . . ?
C48 C49 C51 C52 177.6(4) . . . . ?
C61 C60 C59 C58 177.4(3) . . . . ?
C67 C72 C71 C70 -0.6(7) . . . . ?
C67 C68 C69 C70 -1.6(6) . . . . ?
C72 C67 C68 C69 2.7(6) . . . . ?
C68 C67 C72 C71 -1.6(6) . . . . ?
C68 C69 C70 C71 -0.6(6) . . . . ?
C69 C70 C71 C72 1.6(6) . . . . ?
C73 C67 C72 C71 177.8(4) . . . . ?
C73 C67 C68 C69 -176.7(4) . . . . ?
C1 Na2 Na3 Na1 -61.38(6) 2_776 . . 2_776 ?
C1 Na2 Na3 Na1 -175.41(6) 2_776 . . . ?
C1 Na2 Na3 Na2 -117.96(6) 2_776 . . 2_776 ?
C1 Na2 Na3 O3 147.50(8) 2_776 . . . ?
C1 Na2 Na3 O1 -23.97(8) 2_776 . . 2_776 ?
C1 Na2 Na3 N5 91.1(4) 2_776 . . . ?
C1 Na2 Na3 C45 120.26(8) 2_776 . . . ?
C1 Na2 Na3 O2 -149.10(8) 2_776 . . . ?
C1 Na2 Na3 C23 -152.07(9) 2_776 . . . ?
C1 Na2 O3 Na1 -117.69(9) 2_776 . . . ?
C1 Na2 O3 Na3 -26.83(7) 2_776 . . . ?
C1 Na2 O3 C45 76.51(16) 2_776 . . . ?
C1 Na2 N3 C50 -85.19(15) 2_776 . . . ?
C1 Na2 N3 C53 81.0(2) 2_776 . . . ?
C1 Na2 C45 Na3 -46.08(6) 2_776 . . . ?
C1 Na2 C45 O3 -105.11(16) 2_776 . . . ?
C1 Na2 C45 C50 86.78(13) 2_776 . . . ?
C1 Na2 C45 C46 -62.9(5) 2_776 . . . ?
C1 Na3 O3 Na1 150.68(6) 2_776 . . . ?
C1 Na3 O3 Na2 27.57(7) 2_776 . . . ?
C1 Na3 O3 C45 -88.74(13) 2_776 . . . ?
C1 Na3 N5 C28 -149.52(13) 2_776 . . . ?
C1 Na3 N5 C31 29.9(2) 2_776 . . . ?
C1 Na3 C45 Na2 47.91(6) 2_776 . . . ?
C1 Na3 C45 O3 94.20(13) 2_776 . . . ?
C1 Na3 C45 C50 -12.00(17) 2_776 . . . ?
C1 Na3 C45 C46 -137.64(15) 2_776 . . . ?
C1 Na3 O2 Na1 -101.67(14) 2_776 . . . ?
C1 Na3 O2 Na2 -9.32(16) 2_776 . . 2_776 ?
C1 Na3 O2 C23 121.54(17) 2_776 . . . ?
C1 Na3 C23 Na2 -67.38(15) 2_776 . . 2_776 ?
C1 Na3 C23 C28 78.07(18) 2_776 . . . ?
C1 Na3 C23 C24 -98.7(5) 2_776 . . . ?
C1 Na3 C23 O2 -102.65(19) 2_776 . . . ?
C1 C6 C5 C4 1.9(4) . . . . ?
C1 C6 C5 C7 179.9(3) . . . . ?
C1 C2 C3 C4 -0.4(5) . . . . ?
O2 Na1 Na2 Na1 42.32(5) . . . 2_776 ?
O2 Na1 Na2 Na3 90.07(6) . . . 2_776 ?
O2 Na1 Na2 Na3 -23.46(4) . . . . ?
O2 Na1 Na2 O3 -87.93(10) . . . . ?
O2 Na1 Na2 O1 -4.02(6) . . . 2_776 ?
O2 Na1 Na2 N3 -114.23(7) . . . . ?
O2 Na1 Na2 C45 -94.90(8) . . . . ?
O2 Na1 Na2 C1 -19.41(6) . . . 2_776 ?
O2 Na1 Na2 O2 88.41(7) . . . 2_776 ?
O2 Na1 Na2 C23 106.63(7) . . . 2_776 ?
O2 Na1 Na3 Na1 98.26(7) . . . 2_776 ?
O2 Na1 Na3 Na2 48.21(6) . . . 2_776 ?
O2 Na1 Na3 Na2 144.15(6) . . . . ?
O2 Na1 Na3 O3 -179.11(8) . . . . ?
O2 Na1 Na3 O1 122.73(9) . . . 2_776 ?
O2 Na1 Na3 N5 -44.02(7) . . . . ?
O2 Na1 Na3 C45 -153.52(8) . . . . ?
O2 Na1 Na3 C1 138.73(10) . . . 2_776 ?
O2 Na1 Na3 C23 -16.97(7) . . . . ?
O2 Na1 O3 Na2 91.39(9) . . . . ?
O2 Na1 O3 Na3 0.60(6) . . . . ?
O2 Na1 O3 C45 -103.37(16) . . . . ?
O2 Na1 O1 Na2 -2.89(6) . . . 2_776 ?
O2 Na1 O1 Na3 -94.63(9) . . . 2_776 ?
O2 Na1 O1 C1 116.61(16) . . . . ?
O2 Na1 N2 C16 70.2(2) . . . . ?
O2 Na1 N2 C10 -113.27(17) . . . . ?
O2 Na1 N1 C6 -64.77(18) . . . . ?
O2 Na1 N1 C9 108.74(19) . . . . ?
O2 Na2 Na3 Na1 -89.82(6) 2_776 . . . ?
O2 Na2 Na3 Na1 24.21(5) 2_776 . . 2_776 ?
O2 Na2 Na3 Na2 -32.37(5) 2_776 . . 2_776 ?
O2 Na2 Na3 O3 -126.91(8) 2_776 . . . ?
O2 Na2 Na3 O1 61.62(8) 2_776 . . 2_776 ?
O2 Na2 Na3 N5 176.7(4) 2_776 . . . ?
O2 Na2 Na3 C45 -154.16(8) 2_776 . . . ?
O2 Na2 Na3 C1 85.59(8) 2_776 . . 2_776 ?
O2 Na2 Na3 O2 -63.51(9) 2_776 . . . ?
O2 Na2 Na3 C23 -66.49(9) 2_776 . . . ?
O2 Na2 O3 Na1 -4.93(15) 2_776 . . . ?
O2 Na2 O3 Na3 85.93(10) 2_776 . . . ?
O2 Na2 O3 C45 -170.73(14) 2_776 . . . ?
O2 Na2 N3 C50 160.99(15) 2_776 . . . ?
O2 Na2 N3 C53 -32.8(3) 2_776 . . . ?
O2 Na2 C45 Na3 75.71(17) 2_776 . . . ?
O2 Na2 C45 O3 16.7(3) 2_776 . . . ?
O2 Na2 C45 C50 -151.43(17) 2_776 . . . ?
O2 Na2 C45 C46 58.9(6) 2_776 . . . ?
O2 Na3 O3 Na1 -0.62(6) . . . . ?
O2 Na3 O3 Na2 -123.74(7) . . . . ?
O2 Na3 O3 C45 119.95(13) . . . . ?
O2 Na3 N5 C28 1.95(12) . . . . ?
O2 Na3 N5 C31 -178.62(19) . . . . ?
O2 Na3 C45 Na2 -108.42(7) . . . . ?
O2 Na3 C45 O3 -62.13(13) . . . . ?
O2 Na3 C45 C50 -168.33(16) . . . . ?
O2 Na3 C45 C46 66.03(15) . . . . ?
O2 Na3 C23 Na2 35.27(12) . . . 2_776 ?
O2 Na3 C23 C28 -179.3(2) . . . . ?
O2 Na3 C23 C24 3.9(5) . . . . ?
C23 Na2 Na3 Na1 19.59(7) 2_776 . . 2_776 ?
C23 Na2 Na3 Na1 -94.45(8) 2_776 . . . ?
C23 Na2 Na3 Na2 -36.99(7) 2_776 . . 2_776 ?
C23 Na2 Na3 O3 -131.54(10) 2_776 . . . ?
C23 Na2 Na3 O1 56.99(9) 2_776 . . 2_776 ?
C23 Na2 Na3 N5 172.1(4) 2_776 . . . ?
C23 Na2 Na3 C45 -158.78(9) 2_776 . . . ?
C23 Na2 Na3 C1 80.97(9) 2_776 . . 2_776 ?
C23 Na2 Na3 O2 -68.13(10) 2_776 . . . ?
C23 Na2 Na3 C23 -71.11(11) 2_776 . . . ?
C23 Na2 O3 Na1 23.51(17) 2_776 . . . ?
C23 Na2 O3 Na3 114.36(12) 2_776 . . . ?
C23 Na2 O3 C45 -142.30(16) 2_776 . . . ?
C23 Na2 N3 C50 159.89(14) 2_776 . . . ?
C23 Na2 N3 C53 -33.9(2) 2_776 . . . ?
C23 Na2 C45 Na3 135.54(18) 2_776 . . . ?
C23 Na2 C45 O3 76.5(2) 2_776 . . . ?
C23 Na2 C45 C50 -91.6(2) 2_776 . . . ?
C23 Na2 C45 C46 118.8(5) 2_776 . . . ?
C23 Na3 O3 Na1 -16.30(7) . . . . ?
C23 Na3 O3 Na2 -139.42(6) . . . . ?
C23 Na3 O3 C45 104.28(13) . . . . ?
C23 Na3 N5 C28 1.23(11) . . . . ?
C23 Na3 N5 C31 -179.3(2) . . . . ?
C23 Na3 C45 Na2 -129.96(6) . . . . ?
C23 Na3 C45 O3 -83.67(13) . . . . ?
C23 Na3 C45 C50 170.13(16) . . . . ?
C23 Na3 C45 C46 44.49(16) . . . . ?
C23 Na3 O2 Na1 136.79(15) . . . . ?
C23 Na3 O2 Na2 -130.87(16) . . . 2_776 ?
C23 C28 C27 C29 -176.4(2) . . . . ?
C23 C28 C27 C26 1.6(3) . . . . ?
C23 C24 C25 C26 1.6(4) . . . . ?

_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_C4
_database_code_depnum_ccdc_archive 'CCDC 1482016'
_audit_update_record             
;
2016-05-26 deposited with the CCDC.
2016-07-18 downloaded from the CCDC.
;
_audit_creation_date             2016-05-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C172 H132 N8 Na4 O4, 2(C7 H8)'
_chemical_formula_sum            'C186 H148 N8 Na4 O4'
_chemical_formula_weight         2651.08
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   31.790(6)
_cell_length_b                   18.998(4)
_cell_length_c                   30.209(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.39(3)
_cell_angle_gamma                90.00
_cell_volume                     17210(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23388
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4838
_cell_measurement_theta_min      1.2689
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.023
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5584
_exptl_crystal_size_max          0.419
_exptl_crystal_size_mid          0.265
_exptl_crystal_size_min          0.122
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0882
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            120753
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.27
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 3.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 45.0547
	          2theta: -19.9853
scan:
	Number of images: 358
	           Slice: -110.0000 - 69.0000
	     Image width: 0.5000
	        Exp time: 3.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 270.0000
	             XTD: 45.0547
	          2theta: -19.9853
scan:
	Number of images: 332
	           Slice: -110.0000 - 56.0000
	     Image width: 0.5000
	        Exp time: 3.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 45.0547
	          2theta: -19.9853
scan:
	Number of images: 180
	           Slice: -87.5000 - 2.5000
	     Image width: 0.5000
	        Exp time: 3.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 45.0547
	          2theta: -19.9853
;
_diffrn_measurement_device       
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details 
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       dtprofit.ref
_diffrn_number_total             20324
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.0157
_diffrn_orient_matrix_UB_12      0.0169
_diffrn_orient_matrix_UB_13      -0.0240
_diffrn_orient_matrix_UB_21      -0.0454
_diffrn_orient_matrix_UB_22      0.0052
_diffrn_orient_matrix_UB_23      -0.0261
_diffrn_orient_matrix_UB_31      -0.0005
_diffrn_orient_matrix_UB_32      0.0342
_diffrn_orient_matrix_UB_33      0.0076
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0000
_diffrn_source_power             1.2000
_diffrn_source_voltage           50.0000
_diffrn_special_details          
;
 ?
;
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                15823
_reflns_number_total             19726
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_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    
;
????
;
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     913
_refine_ls_number_reflns         19726
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1340
_refine_ls_R_factor_gt           0.1047
_refine_ls_restrained_S_all      1.178
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0648P)²+29.0628P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2151
_refine_ls_wR_factor_ref         0.2312
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C61(H61), C31(H31), C74(H74), C18(H18)
2.b Aromatic/amide H refined with riding coordinates:
 C56(H56), C58(H58), C53(H53), C10(H10), C76(H76), C43(H43), C13(H13),
 C15(H15), C45(H45), C63(H63), C80(H80), C3(H3), C39(H39), C86(H86), C82(H82),
 C69(H69), C46(H46), C4(H4), C67(H67), C73(H73), C66(H66), C33(H33), C72(H72),
 C2(H2), C65(H65), C47(H47), C37(H37), C64(H64), C26(H26), C71(H71), C79(H79),
 C77(H77), C36(H36), C30(H30), C27(H27), C92(H92), C34(H34), C78(H78), C20(H20),
  C70(H70), C40(H40), C42(H42), C8(H8), C85(H85), C28(H28), C41(H41), C88(H88),
 C51(H51), C83(H83), C24(H24), C50(H50), C7(H7), C35(H35), C84(H84), C29(H29),
 C21(H21), C89(H89), C22(H22), C91(H91), C23(H23), C90(H90)
2.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C60(H60A,H60B,H60C), C93(H93A,H93B,H93C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Na2 Na -0.00352(4) 0.72043(6) 0.30493(4) 0.0387(3) Uani 1 d . . .
Na1 Na -0.05685(4) 0.84073(6) 0.23398(4) 0.0409(3) Uani 1 d . . .
O2 O 0.05548(7) 0.72060(11) 0.27052(7) 0.0386(5) Uani 1 d . . .
N3 N 0.04165(8) 0.62068(13) 0.33036(8) 0.0357(5) Uani 1 d . . .
N1 N -0.06898(8) 0.93644(13) 0.18140(8) 0.0384(6) Uani 1 d . . .
N2 N -0.13664(8) 0.91863(13) 0.22191(8) 0.0377(6) Uani 1 d . . .
N4 N -0.02112(8) 0.64230(12) 0.37551(8) 0.0330(5) Uani 1 d . . .
C59 C -0.02964(9) 0.67323(14) 0.45071(9) 0.0308(6) Uani 1 d . . .
C12 C -0.17024(10) 0.93717(16) 0.28365(10) 0.0374(7) Uani 1 d . . .
C54 C -0.04893(9) 0.64804(14) 0.40481(9) 0.0295(6) Uani 1 d . . .
C11 C -0.17468(9) 0.91718(16) 0.23749(10) 0.0359(6) Uani 1 d . . .
C61 C 0.01980(9) 0.69332(15) 0.46902(9) 0.0342(6) Uani 1 d . . .
H61 H 0.0260 0.7170 0.4430 0.041 Uiso 1 calc . . R
C55 C -0.09440(9) 0.63295(14) 0.38639(9) 0.0315(6) Uani 1 d . . .
C56 C -0.12055(10) 0.64145(15) 0.41507(10) 0.0352(6) Uani 1 d . . .
H56 H -0.1509 0.6316 0.4030 0.042 Uiso 1 calc . . R
C6 C -0.04209(10) 0.94045(16) 0.15444(10) 0.0381(7) Uani 1 d . . .
C58 C -0.05707(10) 0.68052(16) 0.47801(10) 0.0368(6) Uani 1 d . . .
H58 H -0.0447 0.6968 0.5086 0.044 Uiso 1 calc . . R
C75 C -0.16364(10) 0.62992(15) 0.31442(9) 0.0342(6) Uani 1 d . . .
C81 C -0.10593(10) 0.52988(16) 0.33014(10) 0.0383(7) Uani 1 d . . .
C53 C -0.00006(10) 0.58425(16) 0.37959(10) 0.0374(7) Uani 1 d . . .
H53 H -0.0070 0.5482 0.3969 0.045 Uiso 1 calc . . R
C44 C 0.08514(10) 0.67152(16) 0.28661(10) 0.0367(7) Uani 1 d . . .
C31 C -0.12392(10) 0.95887(16) 0.31724(10) 0.0375(7) Uani 1 d . . .
H31 H -0.1027 0.9268 0.3105 0.045 Uiso 1 calc . . R
C68 C 0.05158(10) 0.63105(15) 0.48248(10) 0.0353(6) Uani 1 d . . .
C38 C -0.11062(10) 1.03244(16) 0.30685(10) 0.0381(7) Uani 1 d . . .
C10 C -0.13361(11) 0.97375(18) 0.19922(11) 0.0450(8) Uani 1 d . . .
H10 H -0.1535 1.0102 0.1979 0.054 Uiso 1 calc . . R
C52 C 0.03476(10) 0.57158(16) 0.35818(11) 0.0397(7) Uani 1 d . . .
C62 C 0.02952(10) 0.74717(16) 0.50877(10) 0.0357(6) Uani 1 d . . .
C16 C -0.21582(10) 0.89454(16) 0.20642(10) 0.0358(6) Uani 1 d . . .
C49 C 0.07786(10) 0.61480(16) 0.31619(10) 0.0370(7) Uani 1 d . . .
C76 C -0.19862(10) 0.58289(17) 0.29907(10) 0.0391(7) Uani 1 d . . .
H76 H -0.1929 0.5348 0.3006 0.047 Uiso 1 calc . . R
C32 C -0.11920(10) 0.94618(17) 0.36893(10) 0.0397(7) Uani 1 d . . .
C57 C -0.10240(10) 0.66418(16) 0.46102(10) 0.0375(7) Uani 1 d . . .
C43 C -0.06922(12) 1.04138(18) 0.30131(11) 0.0473(8) Uani 1 d . . .
H43 H -0.0503 1.0030 0.3046 0.057 Uiso 1 calc . . R
C5 C -0.04812(12) 0.99363(18) 0.11943(11) 0.0475(8) Uani 1 d . . .
C1 C -0.00842(10) 0.88635(16) 0.16092(10) 0.0371(7) Uani 1 d . . .
C13 C -0.20813(10) 0.93646(16) 0.29707(10) 0.0393(7) Uani 1 d . . .
H13 H -0.2055 0.9502 0.3274 0.047 Uiso 1 calc . . R
C14 C -0.24958(10) 0.91607(16) 0.26692(10) 0.0395(7) Uani 1 d . . .
C48 C 0.10908(12) 0.55971(19) 0.33147(12) 0.0489(8) Uani 1 d . . .
C15 C -0.25237(10) 0.89464(16) 0.22187(10) 0.0395(7) Uani 1 d . . .
H15 H -0.2798 0.8798 0.2014 0.047 Uiso 1 calc . . R
C74 C -0.11458(9) 0.60797(15) 0.33557(9) 0.0337(6) Uani 1 d . . .
H74 H -0.0987 0.6335 0.3178 0.040 Uiso 1 calc . . R
C19 C -0.22500(11) 0.93036(18) 0.12231(11) 0.0454(8) Uani 1 d . . .
C45 C 0.12583(10) 0.66973(19) 0.27830(10) 0.0443(8) Uani 1 d . . .
H45 H 0.1326 0.7059 0.2610 0.053 Uiso 1 calc . . R
C63 C 0.02168(13) 0.81701(18) 0.49816(12) 0.0510(8) Uani 1 d . . .
H63 H 0.0121 0.8311 0.4669 0.061 Uiso 1 calc . . R
C80 C -0.17331(12) 0.70168(18) 0.31070(11) 0.0471(8) Uani 1 d . . .
H80 H -0.1501 0.7341 0.3203 0.057 Uiso 1 calc . . R
C3 C 0.00771(12) 0.9392(2) 0.09439(11) 0.0489(8) Uani 1 d . . .
H3 H 0.0243 0.9373 0.0742 0.059 Uiso 1 calc . . R
C17 C -0.29007(11) 0.9156(2) 0.28214(13) 0.0553(9) Uani 1 d . . .
H17A H -0.2809 0.9166 0.3158 0.083 Uiso 1 calc . . GR
H17B H -0.3071 0.8737 0.2707 0.083 Uiso 1 calc . . GR
H17C H -0.3081 0.9562 0.2696 0.083 Uiso 1 calc . . GR
C39 C -0.13816(11) 1.09026(18) 0.30183(11) 0.0474(8) Uani 1 d . . .
H39 H -0.1661 1.0849 0.3050 0.057 Uiso 1 calc . . R
C18 C -0.21969(10) 0.86945(17) 0.15691(10) 0.0408(7) Uani 1 d . . .
H18 H -0.1914 0.8463 0.1596 0.049 Uiso 1 calc . . R
C86 C -0.08634(11) 0.50868(19) 0.29754(11) 0.0486(8) Uani 1 d . . .
H86 H -0.0788 0.5423 0.2790 0.058 Uiso 1 calc . . R
C82 C -0.11745(12) 0.47888(18) 0.35684(12) 0.0508(8) Uani 1 d . . .
H82 H -0.1305 0.4923 0.3789 0.061 Uiso 1 calc . . R
C69 C 0.09306(11) 0.63535(18) 0.47642(12) 0.0462(8) Uani 1 d . . .
H69 H 0.1001 0.6749 0.4622 0.055 Uiso 1 calc . . R
C46 C 0.15684(11) 0.6154(2) 0.29510(11) 0.0522(9) Uani 1 d . . .
H46 H 0.1835 0.6166 0.2887 0.063 Uiso 1 calc . . R
C25 C -0.25613(10) 0.81349(18) 0.13939(10) 0.0428(7) Uani 1 d . . .
C4 C -0.02217(12) 0.9921(2) 0.08946(12) 0.0521(9) Uani 1 d . . .
H4 H -0.0255 1.0267 0.0668 0.062 Uiso 1 calc . . R
C67 C 0.04464(12) 0.72801(19) 0.55578(11) 0.0554(9) Uani 1 d . . .
H67 H 0.0506 0.6809 0.5639 0.066 Uiso 1 calc . . R
C73 C 0.04185(11) 0.57061(16) 0.50341(11) 0.0415(7) Uani 1 d . . .
H73 H 0.0142 0.5663 0.5074 0.050 Uiso 1 calc . . R
C66 C 0.05106(13) 0.7784(2) 0.59101(12) 0.0613(10) Uani 1 d . . .
H66 H 0.0612 0.7649 0.6224 0.074 Uiso 1 calc . . R
C33 C -0.11547(12) 0.9999(2) 0.40100(11) 0.0502(8) Uani 1 d . . .
H33 H -0.1179 1.0466 0.3912 0.060 Uiso 1 calc . . R
C9 C -0.10106(12) 0.98396(17) 0.17501(11) 0.0446(7) Uani 1 d . . .
C72 C 0.07287(12) 0.51694(18) 0.51835(12) 0.0510(8) Uani 1 d . . .
H72 H 0.0661 0.4770 0.5325 0.061 Uiso 1 calc . . R
C2 C 0.01445(11) 0.88700(18) 0.12917(10) 0.0438(7) Uani 1 d . . .
H2 H 0.0351 0.8516 0.1309 0.053 Uiso 1 calc . . R
C65 C 0.04245(12) 0.84786(19) 0.57937(13) 0.0538(9) Uani 1 d . . .
H65 H 0.0466 0.8816 0.6027 0.065 Uiso 1 calc . . R
C47 C 0.14909(12) 0.5611(2) 0.32049(12) 0.0543(9) Uani 1 d . . .
H47 H 0.1699 0.5250 0.3306 0.065 Uiso 1 calc . . R
C60 C -0.13087(12) 0.6735(2) 0.49175(12) 0.0553(9) Uani 1 d . . .
H60A H -0.1355 0.7228 0.4955 0.083 Uiso 1 calc . . GR
H60B H -0.1161 0.6527 0.5219 0.083 Uiso 1 calc . . GR
H60C H -0.1591 0.6509 0.4774 0.083 Uiso 1 calc . . GR
C37 C -0.11651(11) 0.87736(18) 0.38499(11) 0.0455(8) Uani 1 d . . .
H37 H -0.1201 0.8406 0.3637 0.055 Uiso 1 calc . . R
C64 C 0.02768(14) 0.86721(19) 0.53307(14) 0.0611(10) Uani 1 d . . .
H64 H 0.0216 0.9143 0.5250 0.073 Uiso 1 calc . . R
C26 C -0.29658(12) 0.8261(2) 0.10501(12) 0.0577(10) Uani 1 d . . .
H26 H -0.3021 0.8697 0.0902 0.069 Uiso 1 calc . . R
C71 C 0.11385(12) 0.52284(19) 0.51222(13) 0.0560(9) Uani 1 d . . .
H71 H 0.1347 0.4869 0.5223 0.067 Uiso 1 calc . . R
C79 C -0.21671(13) 0.7252(2) 0.29298(13) 0.0593(10) Uani 1 d . . .
H79 H -0.2226 0.7733 0.2910 0.071 Uiso 1 calc . . R
C77 C -0.24247(11) 0.6068(2) 0.28131(12) 0.0547(9) Uani 1 d . . .
H77 H -0.2658 0.5748 0.2715 0.066 Uiso 1 calc . . R
C36 C -0.10869(12) 0.8620(2) 0.43154(13) 0.0590(10) Uani 1 d . . .
H36 H -0.1063 0.8154 0.4416 0.071 Uiso 1 calc . . R
C30 C -0.24863(12) 0.7470(2) 0.15980(12) 0.0537(9) Uani 1 d . . .
H30 H -0.2213 0.7372 0.1826 0.064 Uiso 1 calc . . R
C27 C -0.32912(13) 0.7744(2) 0.09231(13) 0.0658(11) Uani 1 d . . .
H27 H -0.3564 0.7839 0.0694 0.079 Uiso 1 calc . . R
C92 C 0.17817(15) 0.7660(3) 0.48101(13) 0.0702(12) Uani 1 d . . .
H92 H 0.2004 0.7584 0.5097 0.084 Uiso 1 calc . . R
C34 C -0.10804(15) 0.9838(2) 0.44792(13) 0.0667(11) Uani 1 d . . .
H34 H -0.1055 1.0203 0.4692 0.080 Uiso 1 calc . . R
C78 C -0.25119(12) 0.6781(2) 0.27834(14) 0.0615(10) Uani 1 d . . .
H78 H -0.2804 0.6941 0.2664 0.074 Uiso 1 calc . . R
C20 C -0.24719(12) 0.9915(2) 0.12539(13) 0.0562(9) Uani 1 d . . .
H20 H -0.2593 0.9967 0.1493 0.067 Uiso 1 calc . . R
C70 C 0.12388(12) 0.5819(2) 0.49118(14) 0.0553(9) Uani 1 d . . .
H70 H 0.1515 0.5857 0.4869 0.066 Uiso 1 calc . . R
C40 C -0.12460(13) 1.15660(19) 0.29215(13) 0.0586(10) Uani 1 d . . .
H40 H -0.1431 1.1954 0.2897 0.070 Uiso 1 calc . . R
C42 C -0.05590(13) 1.1074(2) 0.29094(12) 0.0563(9) Uani 1 d . . .
H42 H -0.0282 1.1131 0.2872 0.068 Uiso 1 calc . . R
C8 C -0.10710(15) 1.0408(2) 0.14358(15) 0.0675(11) Uani 1 d . . .
H8 H -0.1287 1.0748 0.1414 0.081 Uiso 1 calc . . R
C85 C -0.07779(14) 0.4382(2) 0.29218(15) 0.0664(11) Uani 1 d . . .
H85 H -0.0640 0.4245 0.2708 0.080 Uiso 1 calc . . R
C28 C -0.32165(14) 0.7094(3) 0.11310(14) 0.0678(11) Uani 1 d . . .
H28 H -0.3437 0.6750 0.1046 0.081 Uiso 1 calc . . R
C41 C -0.08405(14) 1.1645(2) 0.28622(13) 0.0629(10) Uani 1 d . . .
H41 H -0.0754 1.2085 0.2790 0.076 Uiso 1 calc . . R
C87 C 0.17860(14) 0.7280(2) 0.44192(14) 0.0633(10) Uani 1 d . . .
C88 C 0.14401(16) 0.7420(3) 0.39924(14) 0.0730(13) Uani 1 d . . .
H88 H 0.1431 0.7183 0.3720 0.088 Uiso 1 calc . . R
C51 C 0.06154(14) 0.5113(2) 0.37145(15) 0.0637(11) Uani 1 d . . .
H51 H 0.0545 0.4760 0.3892 0.076 Uiso 1 calc . . R
C83 C -0.10977(14) 0.4082(2) 0.35119(14) 0.0635(11) Uani 1 d . . .
H83 H -0.1179 0.3744 0.3691 0.076 Uiso 1 calc . . R
C24 C -0.20748(15) 0.9232(2) 0.08611(13) 0.0671(11) Uani 1 d . . .
H24 H -0.1928 0.8819 0.0833 0.081 Uiso 1 calc . . R
C50 C 0.09821(14) 0.5056(2) 0.35772(15) 0.0676(11) Uani 1 d . . .
H50 H 0.1161 0.4658 0.3657 0.081 Uiso 1 calc . . R
C7 C -0.08055(15) 1.0447(2) 0.11646(14) 0.0674(11) Uani 1 d . . .
H7 H -0.0840 1.0820 0.0956 0.081 Uiso 1 calc . . R
C35 C -0.10435(15) 0.9162(2) 0.46343(13) 0.0701(12) Uani 1 d . . .
H35 H -0.0990 0.9064 0.4950 0.084 Uiso 1 calc . . R
C84 C -0.09010(15) 0.3887(2) 0.31910(16) 0.0724(12) Uani 1 d . . .
H84 H -0.0849 0.3412 0.3153 0.087 Uiso 1 calc . . R
C29 C -0.28069(14) 0.6955(2) 0.14705(14) 0.0667(11) Uani 1 d . . .
H29 H -0.2750 0.6514 0.1611 0.080 Uiso 1 calc . . R
C21 C -0.25155(16) 1.0452(2) 0.09311(15) 0.0747(12) Uani 1 d . . .
H21 H -0.2667 1.0862 0.0955 0.090 Uiso 1 calc . . R
C89 C 0.11175(17) 0.7907(3) 0.39831(16) 0.0796(14) Uani 1 d . . .
H89 H 0.0889 0.7989 0.3702 0.096 Uiso 1 calc . . R
C22 C -0.23374(18) 1.0383(3) 0.05777(15) 0.0872(15) Uani 1 d . . .
H22 H -0.2364 1.0746 0.0363 0.105 Uiso 1 calc . . R
C91 C 0.14532(19) 0.8146(3) 0.47780(17) 0.0805(14) Uani 1 d . . .
H91 H 0.1459 0.8396 0.5044 0.097 Uiso 1 calc . . R
C23 C -0.21187(19) 0.9769(3) 0.05449(16) 0.0925(17) Uani 1 d . . .
H23 H -0.1999 0.9718 0.0305 0.111 Uiso 1 calc . . R
C90 C 0.11211(19) 0.8270(3) 0.43681(19) 0.0849(14) Uani 1 d . . .
H90 H 0.0900 0.8599 0.4352 0.102 Uiso 1 calc . . R
C93 C 0.21183(18) 0.6732(4) 0.4428(2) 0.111(2) Uani 1 d . . .
H93A H 0.2344 0.6927 0.4318 0.167 Uiso 1 calc . . GR
H93B H 0.1974 0.6348 0.4229 0.167 Uiso 1 calc . . GR
H93C H 0.2253 0.6564 0.4744 0.167 Uiso 1 calc . . GR
O1 O -0.00158(7) 0.84001(11) 0.19467(7) 0.0389(5) Uani 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Na2 Na2 3.400(2) 2 ?
Na2 Na1 3.2061(18) . ?
Na2 Na1 3.4332(17) 2 ?
Na2 O2 2.329(2) 2 ?
Na2 O2 2.428(2) . ?
Na2 N3 2.348(3) . ?
Na2 N4 2.803(3) . ?
Na2 O1 2.277(2) 2 ?
Na1 Na2 3.4332(17) 2 ?
Na1 Na1 3.418(3) 2 ?
Na1 O2 2.287(3) 2 ?
Na1 N1 2.360(3) . ?
Na1 N2 2.853(3) . ?
Na1 O1 2.426(2) . ?
Na1 O1 2.332(2) 2 ?
O2 Na2 2.329(2) 2 ?
O2 Na1 2.287(3) 2 ?
O2 C44 1.300(4) . ?
N3 C52 1.322(4) . ?
N3 C49 1.359(4) . ?
N1 C6 1.365(4) . ?
N1 C9 1.327(4) . ?
N2 C11 1.436(4) . ?
N2 C10 1.273(4) . ?
N4 C54 1.448(3) . ?
N4 C53 1.275(4) . ?
C59 C54 1.401(4) . ?
C59 C61 1.531(4) . ?
C59 C58 1.392(4) . ?
C12 C11 1.406(4) . ?
C12 C31 1.541(4) . ?
C12 C13 1.393(4) . ?
C54 C55 1.396(4) . ?
C11 C16 1.401(4) . ?
C61 C68 1.521(4) . ?
C61 C62 1.529(4) . ?
C55 C56 1.395(4) . ?
C55 C74 1.530(4) . ?
C56 C57 1.384(4) . ?
C6 C5 1.429(4) . ?
C6 C1 1.449(4) . ?
C58 C57 1.395(4) . ?
C75 C76 1.381(4) . ?
C75 C74 1.534(4) . ?
C75 C80 1.394(4) . ?
C81 C74 1.528(4) . ?
C81 C86 1.388(4) . ?
C81 C82 1.386(4) . ?
C53 C52 1.475(4) . ?
C44 C49 1.467(4) . ?
C44 C45 1.398(4) . ?
C31 C38 1.523(4) . ?
C31 C32 1.537(4) . ?
C68 C69 1.393(4) . ?
C68 C73 1.394(4) . ?
C38 C43 1.391(4) . ?
C38 C39 1.381(4) . ?
C10 C9 1.465(4) . ?
C52 C51 1.404(5) . ?
C62 C63 1.368(4) . ?
C62 C67 1.388(4) . ?
C16 C15 1.389(4) . ?
C16 C18 1.535(4) . ?
C49 C48 1.410(4) . ?
C76 C77 1.393(5) . ?
C32 C33 1.384(4) . ?
C32 C37 1.387(4) . ?
C57 C60 1.507(4) . ?
C43 C42 1.393(5) . ?
C5 C4 1.413(5) . ?
C5 C7 1.397(5) . ?
C1 C2 1.383(4) . ?
C1 O1 1.309(3) . ?
C13 C14 1.385(4) . ?
C14 C15 1.395(4) . ?
C14 C17 1.504(4) . ?
C48 C47 1.417(5) . ?
C48 C50 1.409(5) . ?
C19 C18 1.531(4) . ?
C19 C20 1.378(5) . ?
C19 C24 1.389(5) . ?
C45 C46 1.401(5) . ?
C63 C64 1.387(5) . ?
C80 C79 1.378(5) . ?
C3 C4 1.356(5) . ?
C3 C2 1.408(5) . ?
C39 C40 1.394(5) . ?
C18 C25 1.532(5) . ?
C86 C85 1.386(5) . ?
C82 C83 1.385(5) . ?
C69 C70 1.378(5) . ?
C46 C47 1.356(5) . ?
C25 C26 1.379(4) . ?
C25 C30 1.392(5) . ?
C67 C66 1.395(5) . ?
C73 C72 1.386(4) . ?
C66 C65 1.369(5) . ?
C33 C34 1.391(5) . ?
C9 C8 1.408(5) . ?
C72 C71 1.380(5) . ?
C65 C64 1.370(5) . ?
C37 C36 1.376(5) . ?
C26 C27 1.385(5) . ?
C71 C70 1.379(5) . ?
C79 C78 1.371(5) . ?
C77 C78 1.378(5) . ?
C36 C35 1.385(6) . ?
C30 C29 1.372(5) . ?
C27 C28 1.370(6) . ?
C92 C87 1.388(6) . ?
C92 C91 1.374(7) . ?
C34 C35 1.359(6) . ?
C20 C21 1.387(5) . ?
C40 C41 1.367(6) . ?
C42 C41 1.383(5) . ?
C8 C7 1.360(5) . ?
C85 C84 1.383(6) . ?
C28 C29 1.389(6) . ?
C87 C88 1.414(6) . ?
C87 C93 1.477(7) . ?
C88 C89 1.375(7) . ?
C51 C50 1.365(5) . ?
C83 C84 1.368(6) . ?
C24 C23 1.373(6) . ?
C21 C22 1.371(6) . ?
C89 C90 1.349(7) . ?
C22 C23 1.379(6) . ?
C91 C90 1.355(7) . ?
O1 Na2 2.277(2) 2 ?
O1 Na1 2.332(2) 2 ?

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
Na2 Na2 Na1 55.97(3) 2 2 ?
Na1 Na2 Na2 62.55(4) . 2 ?
Na1 Na2 Na1 61.85(5) . 2 ?
O2 Na2 Na2 43.23(6) . 2 ?
O2 Na2 Na2 45.55(6) 2 2 ?
O2 Na2 Na1 45.48(6) 2 . ?
O2 Na2 Na1 41.69(6) . 2 ?
O2 Na2 Na1 87.68(6) 2 2 ?
O2 Na2 Na1 91.43(6) . . ?
O2 Na2 O2 88.78(8) 2 . ?
O2 Na2 N3 118.66(9) 2 . ?
O2 Na2 N4 119.31(8) 2 . ?
O2 Na2 N4 134.77(8) . . ?
N3 Na2 Na2 95.06(7) . 2 ?
N3 Na2 Na1 157.59(8) . . ?
N3 Na2 Na1 107.38(7) . 2 ?
N3 Na2 O2 70.46(8) . . ?
N3 Na2 N4 65.07(8) . . ?
N4 Na2 Na2 146.84(5) . 2 ?
N4 Na2 Na1 152.69(7) . 2 ?
N4 Na2 Na1 133.73(7) . . ?
O1 Na2 Na2 88.72(6) 2 2 ?
O1 Na2 Na1 44.83(6) 2 2 ?
O1 Na2 Na1 46.64(6) 2 . ?
O1 Na2 O2 91.72(8) 2 2 ?
O1 Na2 O2 86.40(8) 2 . ?
O1 Na2 N3 140.24(10) 2 . ?
O1 Na2 N4 123.78(8) 2 . ?
Na2 Na1 Na2 61.49(4) . 2 ?
Na2 Na1 Na1 62.34(4) . 2 ?
Na1 Na1 Na2 55.81(3) 2 2 ?
O2 Na1 Na2 44.90(6) 2 2 ?
O2 Na1 Na2 46.54(6) 2 . ?
O2 Na1 Na1 88.72(6) 2 2 ?
O2 Na1 N1 136.94(9) 2 . ?
O2 Na1 N2 122.92(9) 2 . ?
O2 Na1 O1 86.22(8) 2 . ?
O2 Na1 O1 91.37(8) 2 2 ?
N1 Na1 Na2 158.59(8) . . ?
N1 Na1 Na2 105.51(7) . 2 ?
N1 Na1 Na1 96.41(8) . 2 ?
N1 Na1 N2 64.84(9) . . ?
N1 Na1 O1 69.99(8) . . ?
N2 Na1 Na2 151.14(7) . 2 ?
N2 Na1 Na2 134.86(7) . . ?
N2 Na1 Na1 147.98(6) . 2 ?
O1 Na1 Na2 90.86(6) . . ?
O1 Na1 Na2 87.03(6) 2 2 ?
O1 Na1 Na2 41.45(6) . 2 ?
O1 Na1 Na2 45.23(6) 2 . ?
O1 Na1 Na1 45.19(6) 2 2 ?
O1 Na1 Na1 43.00(6) . 2 ?
O1 Na1 N1 121.91(10) 2 . ?
O1 Na1 N2 121.50(8) 2 . ?
O1 Na1 N2 134.27(8) . . ?
O1 Na1 O1 88.19(8) 2 . ?
Na2 O2 Na2 91.22(8) 2 . ?
Na1 O2 Na2 93.41(8) 2 . ?
Na1 O2 Na2 87.97(8) 2 2 ?
C44 O2 Na2 113.98(18) . . ?
C44 O2 Na2 123.75(17) . 2 ?
C44 O2 Na1 135.39(19) . 2 ?
C52 N3 Na2 124.4(2) . . ?
C52 N3 C49 118.6(3) . . ?
C49 N3 Na2 116.9(2) . . ?
C6 N1 Na1 116.7(2) . . ?
C9 N1 Na1 124.6(2) . . ?
C9 N1 C6 118.6(3) . . ?
C11 N2 Na1 139.27(18) . . ?
C10 N2 Na1 105.8(2) . . ?
C10 N2 C11 114.5(3) . . ?
C54 N4 Na2 137.89(17) . . ?
C53 N4 Na2 107.49(19) . . ?
C53 N4 C54 114.4(2) . . ?
C54 C59 C61 120.1(2) . . ?
C58 C59 C54 117.8(3) . . ?
C58 C59 C61 122.1(2) . . ?
C11 C12 C31 119.0(3) . . ?
C13 C12 C11 118.3(3) . . ?
C13 C12 C31 122.7(3) . . ?
C59 C54 N4 118.4(2) . . ?
C55 C54 N4 120.2(2) . . ?
C55 C54 C59 121.3(2) . . ?
C12 C11 N2 120.1(3) . . ?
C16 C11 N2 119.1(2) . . ?
C16 C11 C12 120.8(3) . . ?
C68 C61 C59 114.4(2) . . ?
C68 C61 C62 111.5(2) . . ?
C62 C61 C59 111.5(2) . . ?
C54 C55 C74 119.8(2) . . ?
C56 C55 C54 118.7(2) . . ?
C56 C55 C74 121.4(2) . . ?
C57 C56 C55 121.5(3) . . ?
N1 C6 C5 121.6(3) . . ?
N1 C6 C1 117.4(3) . . ?
C5 C6 C1 120.9(3) . . ?
C59 C58 C57 122.3(3) . . ?
C76 C75 C74 123.9(3) . . ?
C76 C75 C80 118.3(3) . . ?
C80 C75 C74 117.8(3) . . ?
C86 C81 C74 119.8(3) . . ?
C82 C81 C74 121.6(3) . . ?
C82 C81 C86 118.5(3) . . ?
N4 C53 C52 123.0(3) . . ?
O2 C44 C49 120.9(3) . . ?
O2 C44 C45 123.4(3) . . ?
C45 C44 C49 115.8(3) . . ?
C38 C31 C12 112.3(2) . . ?
C38 C31 C32 114.4(2) . . ?
C32 C31 C12 112.1(3) . . ?
C69 C68 C61 119.5(3) . . ?
C69 C68 C73 118.1(3) . . ?
C73 C68 C61 122.3(3) . . ?
C43 C38 C31 118.4(3) . . ?
C39 C38 C31 122.9(3) . . ?
C39 C38 C43 118.7(3) . . ?
N2 C10 C9 124.8(3) . . ?
N3 C52 C53 118.1(3) . . ?
N3 C52 C51 123.0(3) . . ?
C51 C52 C53 118.7(3) . . ?
C63 C62 C61 119.4(3) . . ?
C63 C62 C67 117.9(3) . . ?
C67 C62 C61 122.6(3) . . ?
C11 C16 C18 120.2(3) . . ?
C15 C16 C11 118.3(3) . . ?
C15 C16 C18 121.5(3) . . ?
N3 C49 C44 116.9(3) . . ?
N3 C49 C48 122.4(3) . . ?
C48 C49 C44 120.5(3) . . ?
C75 C76 C77 120.6(3) . . ?
C33 C32 C31 123.5(3) . . ?
C33 C32 C37 117.9(3) . . ?
C37 C32 C31 118.5(3) . . ?
C56 C57 C58 118.3(3) . . ?
C56 C57 C60 121.3(3) . . ?
C58 C57 C60 120.4(3) . . ?
C38 C43 C42 120.5(3) . . ?
C4 C5 C6 119.7(3) . . ?
C7 C5 C6 117.0(3) . . ?
C7 C5 C4 123.3(3) . . ?
C2 C1 C6 115.8(3) . . ?
O1 C1 C6 120.4(2) . . ?
O1 C1 C2 123.8(3) . . ?
C14 C13 C12 122.5(3) . . ?
C13 C14 C15 117.5(3) . . ?
C13 C14 C17 121.6(3) . . ?
C15 C14 C17 120.9(3) . . ?
C49 C48 C47 119.9(3) . . ?
C50 C48 C49 116.6(3) . . ?
C50 C48 C47 123.5(3) . . ?
C16 C15 C14 122.6(3) . . ?
C55 C74 C75 111.3(2) . . ?
C81 C74 C55 112.3(2) . . ?
C81 C74 C75 114.4(2) . . ?
C20 C19 C18 122.3(3) . . ?
C20 C19 C24 119.0(3) . . ?
C24 C19 C18 118.8(3) . . ?
C44 C45 C46 122.3(3) . . ?
C62 C63 C64 121.3(3) . . ?
C79 C80 C75 121.0(3) . . ?
C4 C3 C2 122.1(3) . . ?
C38 C39 C40 120.9(3) . . ?
C19 C18 C16 112.7(3) . . ?
C19 C18 C25 112.9(3) . . ?
C25 C18 C16 111.0(3) . . ?
C85 C86 C81 121.0(4) . . ?
C83 C82 C81 121.0(4) . . ?
C70 C69 C68 121.1(3) . . ?
C47 C46 C45 121.8(3) . . ?
C26 C25 C18 123.3(3) . . ?
C26 C25 C30 118.1(3) . . ?
C30 C25 C18 118.6(3) . . ?
C3 C4 C5 118.8(3) . . ?
C62 C67 C66 120.9(3) . . ?
C72 C73 C68 120.8(3) . . ?
C65 C66 C67 120.0(3) . . ?
C32 C33 C34 119.8(4) . . ?
N1 C9 C10 118.3(3) . . ?
N1 C9 C8 123.1(3) . . ?
C8 C9 C10 118.5(3) . . ?
C71 C72 C73 119.9(3) . . ?
C1 C2 C3 122.6(3) . . ?
C66 C65 C64 119.5(3) . . ?
C46 C47 C48 119.5(3) . . ?
C36 C37 C32 121.8(3) . . ?
C65 C64 C63 120.4(3) . . ?
C25 C26 C27 120.6(4) . . ?
C70 C71 C72 120.1(3) . . ?
C78 C79 C80 120.2(4) . . ?
C78 C77 C76 120.0(3) . . ?
C37 C36 C35 119.7(4) . . ?
C29 C30 C25 121.4(3) . . ?
C28 C27 C26 120.8(4) . . ?
C91 C92 C87 120.8(4) . . ?
C35 C34 C33 121.7(4) . . ?
C79 C78 C77 119.9(3) . . ?
C19 C20 C21 120.5(4) . . ?
C69 C70 C71 120.0(3) . . ?
C41 C40 C39 119.8(4) . . ?
C41 C42 C43 119.7(4) . . ?
C7 C8 C9 118.3(3) . . ?
C84 C85 C86 119.0(4) . . ?
C27 C28 C29 119.1(4) . . ?
C40 C41 C42 120.4(4) . . ?
C92 C87 C88 117.0(4) . . ?
C92 C87 C93 124.0(4) . . ?
C88 C87 C93 119.0(4) . . ?
C89 C88 C87 119.6(4) . . ?
C50 C51 C52 118.4(3) . . ?
C84 C83 C82 119.4(4) . . ?
C23 C24 C19 120.0(4) . . ?
C51 C50 C48 120.5(3) . . ?
C8 C7 C5 121.1(3) . . ?
C34 C35 C36 119.0(4) . . ?
C83 C84 C85 121.1(4) . . ?
C30 C29 C28 119.9(4) . . ?
C22 C21 C20 120.4(4) . . ?
C90 C89 C88 122.3(4) . . ?
C21 C22 C23 119.0(4) . . ?
C90 C91 C92 121.7(5) . . ?
C24 C23 C22 121.1(4) . . ?
C89 C90 C91 118.7(5) . . ?
Na2 O1 Na1 93.72(8) 2 . ?
Na2 O1 Na1 88.13(8) 2 2 ?
Na1 O1 Na1 91.81(8) 2 . ?
C1 O1 Na2 131.92(18) . 2 ?
C1 O1 Na1 126.24(18) . 2 ?
C1 O1 Na1 114.66(18) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_platon_squeeze_details          
;

;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.170 0.750 -0.080 1880 370 ' '
2 0.670 0.250 -0.080 1880 370 ' '
3 0.000 0.013 0.250 9 1 ' '
4 0.500 0.513 0.250 9 1 ' '
5 0.000 0.987 0.750 9 1 ' '
6 0.500 0.487 0.750 9 1 ' '
####################################################################### 
# 
# 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_C5
_database_code_depnum_ccdc_archive 'CCDC 1482017'
_audit_update_record             
;
2016-05-26 deposited with the CCDC.
2016-07-18 downloaded from the CCDC.
;
_audit_creation_date             2016-03-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C138 H150 N12 Na6 O6, 2(C7 H8)'
_chemical_formula_sum            'C152 H166 N12 Na6 O6'
_chemical_formula_weight         2394.91
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   14.410(3)
_cell_length_b                   17.255(3)
_cell_length_c                   17.335(3)
_cell_angle_alpha                110.08(3)
_cell_angle_beta                 104.88(3)
_cell_angle_gamma                109.92(3)
_cell_volume                     3448.3(11)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    8963
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4819
_cell_measurement_theta_min      1.3840
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.153
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1276
_exptl_crystal_size_max          0.191
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.023
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.1162
_diffrn_reflns_av_unetI/netI     0.1089
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            41307
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.60
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 8.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 270.0000
	             XTD: 45.2413
	          2theta: -20.0034
scan:
	Number of images: 324
	           Slice: -110.0000 - 52.0000
	     Image width: 0.5000
	        Exp time: 8.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 45.2413
	          2theta: -20.0034
scan:
	Number of images: 318
	           Slice: -110.0000 - 49.0000
	     Image width: 0.5000
	        Exp time: 8.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 45.2413
	          2theta: -20.0034
scan:
	Number of images: 224
	           Slice: -109.5000 - 2.5000
	     Image width: 0.5000
	        Exp time: 8.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 45.2413
	          2theta: -20.0034
;
_diffrn_measurement_device       
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details 
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       dtprofit.ref
_diffrn_number_total             15616
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.0370
_diffrn_orient_matrix_UB_12      0.0373
_diffrn_orient_matrix_UB_13      -0.0624
_diffrn_orient_matrix_UB_21      0.0145
_diffrn_orient_matrix_UB_22      -0.0378
_diffrn_orient_matrix_UB_23      -0.0574
_diffrn_orient_matrix_UB_31      -0.0387
_diffrn_orient_matrix_UB_32      0.0090
_diffrn_orient_matrix_UB_33      -0.0552
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0000
_diffrn_source_power             1.2000
_diffrn_source_voltage           50.0000
_diffrn_special_details          
;
 ?
;
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                9182
_reflns_number_total             12384
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_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    
;
????
;
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.260
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     809
_refine_ls_number_reflns         12384
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1771
_refine_ls_R_factor_gt           0.1390
_refine_ls_restrained_S_all      1.260
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0397P)²+6.8261P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2373
_refine_ls_wR_factor_ref         0.2550
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C41(H41), C21(H21), C64(H64), C25(H25), C44(H44), C18(H18), C67(H67)
2.b Aromatic/amide H refined with riding coordinates:
 C37(H37), C38(H38), C15(H15), C14(H14), C39(H39), C48(H48), C54(H54), C2(H2),
 C31(H31), C55(H55), C32(H32), C49(H49), C34(H34), C8(H8), C9(H9), C3(H3),
 C60(H60), C57(H57), C62(H62), C11(H11), C26(H26), C61(H61), C16(H16),
 C106(H106), C102(H102), C103(H103), C104(H104), C105(H105)
2.c Idealised Me refined as rotating group:
 C68(H68A,H68B,H68C), C69(H69A,H69B,H69C), C65(H65A,H65B,H65C), C66(H66A,H66B,
 H66C), C45(H45A,H45B,H45C), C22(H22A,H22B,H22C), C20(H20A,H20B,H20C), C23(H23A,
 H23B,H23C), C42(H42A,H42B,H42C), C51(H51A,H51B,H51C), C28(H28A,H28B,H28C),
 C5(H5A,H5B,H5C), C43(H43A,H43B,H43C), C46(H46A,H46B,H46C), C19(H19A,H19B,H19C),
  C100(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Na1 Na 0.46756(17) 0.01755(14) 0.12918(13) 0.0343(5) Uani 1 d . . .
Na2 Na 0.54388(16) -0.13020(14) 0.01632(13) 0.0343(5) Uani 1 d . . .
Na3 Na 0.68873(16) 0.16528(14) 0.12547(13) 0.0336(5) Uani 1 d . . .
C37 C 0.9046(5) 0.5557(4) 0.2443(5) 0.0552(17) Uani 1 d . . .
H37 H 0.8879 0.6021 0.2766 0.066 Uiso 1 calc . . R
C38 C 0.9536(5) 0.5694(4) 0.1879(5) 0.0556(18) Uani 1 d . . .
H38 H 0.9708 0.6247 0.1819 0.067 Uiso 1 calc . . R
C41 C 0.9768(5) 0.3447(5) 0.0938(5) 0.0548(17) Uani 1 d . . .
H41 H 0.9226 0.2841 0.0851 0.066 Uiso 1 calc . . R
C15 C 0.6323(7) 0.3736(5) 0.6090(4) 0.0595(19) Uani 1 d . . .
H15 H 0.6621 0.4375 0.6518 0.071 Uiso 1 calc . . R
C14 C 0.5224(6) 0.3142(5) 0.5731(4) 0.0586(18) Uani 1 d . . .
H14 H 0.4768 0.3388 0.5902 0.070 Uiso 1 calc . . R
C39 C 0.9772(5) 0.5021(4) 0.1403(5) 0.0566(18) Uani 1 d . . .
H39 H 1.0105 0.5119 0.1014 0.068 Uiso 1 calc . . R
C21 C 0.3563(5) 0.1541(6) 0.4743(5) 0.068(2) Uani 1 d . . .
H21 H 0.3353 0.1028 0.4135 0.081 Uiso 1 calc . . R
C68 C 0.0142(6) 0.0681(5) -0.2029(5) 0.067(2) Uani 1 d . . .
H68A H -0.0270 0.0422 -0.1730 0.101 Uiso 1 calc . . GR
H68B H 0.0894 0.0797 -0.1758 0.101 Uiso 1 calc . . GR
H68C H -0.0196 0.0235 -0.2677 0.101 Uiso 1 calc . . GR
C40 C 0.9540(5) 0.4206(4) 0.1473(4) 0.0412(14) Uani 1 d . . .
C69 C -0.1016(5) 0.1449(5) -0.2316(5) 0.066(2) Uani 1 d . . .
H69A H -0.1383 0.0971 -0.2955 0.099 Uiso 1 calc . . GR
H69B H -0.0996 0.2037 -0.2272 0.099 Uiso 1 calc . . GR
H69C H -0.1414 0.1239 -0.1985 0.099 Uiso 1 calc . . GR
C65 C 0.4621(7) 0.3903(8) -0.1961(7) 0.136(5) Uani 1 d . . .
H65A H 0.4392 0.4140 -0.2374 0.204 Uiso 1 calc . . GR
H65B H 0.4566 0.3293 -0.2308 0.204 Uiso 1 calc . . GR
H65C H 0.5378 0.4344 -0.1518 0.204 Uiso 1 calc . . GR
C66 C 0.3945(6) 0.4743(5) -0.0983(6) 0.095(3) Uani 1 d . . .
H66A H 0.4708 0.5232 -0.0655 0.143 Uiso 1 calc . . GR
H66B H 0.3620 0.4733 -0.0552 0.143 Uiso 1 calc . . GR
H66C H 0.3544 0.4874 -0.1428 0.143 Uiso 1 calc . . GR
C64 C 0.3890(5) 0.3799(5) -0.1468(4) 0.0535(17) Uani 1 d . . .
H64 H 0.4181 0.3621 -0.1003 0.064 Uiso 1 calc . . R
C45 C 0.8985(7) 0.5107(8) 0.4127(5) 0.123(4) Uani 1 d . . .
H45A H 0.9555 0.4916 0.4203 0.185 Uiso 1 calc . . GR
H45B H 0.8595 0.4963 0.4487 0.185 Uiso 1 calc . . GR
H45C H 0.9317 0.5782 0.4330 0.185 Uiso 1 calc . . GR
C22 C 0.3333(8) 0.1105(8) 0.5321(8) 0.143(5) Uani 1 d . . .
H22A H 0.3578 0.1595 0.5935 0.215 Uiso 1 calc . . GR
H22B H 0.3722 0.0739 0.5341 0.215 Uiso 1 calc . . GR
H22C H 0.2549 0.0692 0.5067 0.215 Uiso 1 calc . . GR
C20 C 0.8256(7) 0.2806(6) 0.4865(7) 0.106(3) Uani 1 d . . .
H20A H 0.7979 0.3071 0.4500 0.160 Uiso 1 calc . . GR
H20B H 0.8655 0.2516 0.4603 0.160 Uiso 1 calc . . GR
H20C H 0.8745 0.3306 0.5487 0.160 Uiso 1 calc . . GR
C23 C 0.2834(8) 0.2004(9) 0.4609(8) 0.151(5) Uani 1 d . . .
H23A H 0.2096 0.1523 0.4153 0.227 Uiso 1 calc . . GR
H23B H 0.3134 0.2457 0.4405 0.227 Uiso 1 calc . . GR
H23C H 0.2807 0.2327 0.5185 0.227 Uiso 1 calc . . GR
C48 C 0.5538(5) 0.2433(4) 0.2774(4) 0.0403(14) Uani 1 d . . .
H48 H 0.5974 0.2173 0.2975 0.048 Uiso 1 calc . . R
C54 C 0.3692(5) 0.3676(4) 0.1953(4) 0.0449(15) Uani 1 d . . .
H54 H 0.3564 0.4106 0.2370 0.054 Uiso 1 calc . . R
O2 O 0.6302(3) 0.0211(2) 0.1332(2) 0.0315(8) Uani 1 d . . .
O3 O 0.5236(3) 0.1575(2) 0.1262(2) 0.0312(8) Uani 1 d . . .
O1 O 0.3780(3) -0.1355(2) 0.0241(2) 0.0339(9) Uani 1 d . . .
C30 C 0.8048(4) 0.0952(3) 0.2558(3) 0.0273(11) Uani 1 d . . .
C24 C 0.6959(4) 0.0176(3) 0.1984(3) 0.0284(12) Uani 1 d . . .
N1 N 0.4089(3) -0.0764(3) 0.2032(3) 0.0304(10) Uani 1 d . . .
C1 C 0.3566(4) -0.1977(4) 0.0536(3) 0.0322(12) Uani 1 d . . .
C2 C 0.3230(5) -0.2915(4) 0.0000(4) 0.0400(14) Uani 1 d . . .
H2 H 0.3175 -0.3120 -0.0601 0.048 Uiso 1 calc . . R
C31 C 0.9854(4) 0.1713(4) 0.3767(4) 0.0369(13) Uani 1 d . . .
H31 H 1.0395 0.1724 0.4224 0.044 Uiso 1 calc . . R
N4 N 0.8791(3) 0.3259(3) 0.2162(3) 0.0352(11) Uani 1 d . . .
N5 N 0.4054(3) 0.2414(3) 0.0708(3) 0.0275(9) Uani 1 d . . .
C55 C 0.3273(5) 0.3457(4) 0.1064(4) 0.0417(14) Uani 1 d . . .
H55 H 0.2859 0.3729 0.0856 0.050 Uiso 1 calc . . R
C32 C 1.0102(4) 0.2462(4) 0.3607(4) 0.0417(14) Uani 1 d . . .
H32 H 1.0809 0.2988 0.3943 0.050 Uiso 1 calc . . R
C6 C 0.3442(4) -0.2386(4) 0.1771(4) 0.0332(12) Uani 1 d . . .
C4 C 0.3056(5) -0.3336(4) 0.1185(4) 0.0422(14) Uani 1 d . . .
N3 N 0.8310(3) 0.1710(3) 0.2424(3) 0.0308(10) Uani 1 d . . .
C49 C 0.5355(5) 0.3053(4) 0.3412(4) 0.0501(16) Uani 1 d . . .
H49 H 0.5660 0.3182 0.4025 0.060 Uiso 1 calc . . R
C34 C 0.9501(4) 0.3257(4) 0.2772(4) 0.0411(14) Uani 1 d . . .
H34 H 1.0192 0.3800 0.3137 0.049 Uiso 1 calc . . R
C53 C 0.4478(4) 0.2637(3) 0.1613(3) 0.0276(11) Uani 1 d . . .
C8 C 0.3640(5) -0.2048(4) 0.2697(4) 0.0416(14) Uani 1 d . . .
H8 H 0.3481 -0.2478 0.2929 0.050 Uiso 1 calc . . R
C58 C 0.2008(4) 0.2649(4) -0.1752(4) 0.0353(13) Uani 1 d . . .
N6 N 0.2409(4) 0.2878(3) -0.0811(3) 0.0355(11) Uani 1 d . . .
C50 C 0.4763(5) 0.3483(4) 0.3202(4) 0.0484(16) Uani 1 d . . .
N2 N 0.5028(3) 0.0879(3) 0.4333(3) 0.0352(11) Uani 1 d . . .
C59 C 0.0881(5) 0.2068(4) -0.2285(4) 0.0362(13) Uani 1 d . . .
C9 C 0.4053(5) -0.1116(4) 0.3264(4) 0.0416(14) Uani 1 d . . .
H9 H 0.4199 -0.0894 0.3887 0.050 Uiso 1 calc . . R
C3 C 0.2965(5) -0.3576(4) 0.0315(4) 0.0440(15) Uani 1 d . . .
H3 H 0.2713 -0.4215 -0.0089 0.053 Uiso 1 calc . . R
C47 C 0.5102(4) 0.2184(4) 0.1853(3) 0.0305(12) Uani 1 d . . .
C60 C 0.0483(5) 0.1905(4) -0.3173(4) 0.0445(15) Uani 1 d . . .
H60 H -0.0274 0.1514 -0.3549 0.053 Uiso 1 calc . . R
C57 C 0.3008(4) 0.2553(4) -0.0513(4) 0.0348(13) Uani 1 d . . .
H57 H 0.3158 0.2137 -0.0923 0.042 Uiso 1 calc . . R
C27 C 0.8474(4) 0.0138(4) 0.3419(3) 0.0345(13) Uani 1 d . . .
C36 C 0.8792(4) 0.4761(4) 0.2551(4) 0.0394(14) Uani 1 d . . .
C62 C 0.2247(5) 0.2862(4) -0.2992(4) 0.0460(15) Uani 1 d . . .
H62 H 0.2704 0.3123 -0.3242 0.055 Uiso 1 calc . . R
C56 C 0.3473(4) 0.2815(4) 0.0462(3) 0.0315(12) Uani 1 d . . .
C29 C 0.8811(4) 0.0923(4) 0.3269(3) 0.0340(13) Uani 1 d . . .
C35 C 0.9078(5) 0.4109(4) 0.2083(4) 0.0407(14) Uani 1 d . . .
C17 C 0.6576(5) 0.2453(4) 0.5210(4) 0.0397(14) Uani 1 d . . .
C7 C 0.3699(4) -0.1695(4) 0.1471(3) 0.0291(12) Uani 1 d . . .
C10 C 0.4256(4) -0.0494(4) 0.2900(3) 0.0314(12) Uani 1 d . . .
C11 C 0.4703(4) 0.0513(4) 0.3474(4) 0.0378(13) Uani 1 d . . .
H11 H 0.4753 0.0907 0.3199 0.045 Uiso 1 calc . . R
C26 C 0.7434(5) -0.0577(4) 0.2873(4) 0.0377(13) Uani 1 d . . .
H26 H 0.7205 -0.1099 0.2981 0.045 Uiso 1 calc . . R
C52 C 0.4318(5) 0.3278(4) 0.2275(4) 0.0365(13) Uani 1 d . . .
C33 C 0.9286(4) 0.2434(4) 0.2933(4) 0.0357(13) Uani 1 d . . .
C25 C 0.6678(4) -0.0587(4) 0.2154(4) 0.0352(13) Uani 1 d . . .
H25 H 0.6118 -0.0548 0.2385 0.042 Uiso 1 calc . . R
C42 C 0.9625(6) 0.3337(6) -0.0004(5) 0.075(2) Uani 1 d . . .
H42A H 0.8928 0.3306 -0.0309 0.112 Uiso 1 calc . . GR
H42B H 0.9632 0.2761 -0.0361 0.112 Uiso 1 calc . . GR
H42C H 1.0222 0.3875 0.0053 0.112 Uiso 1 calc . . GR
C61 C 0.1152(5) 0.2290(4) -0.3531(4) 0.0476(16) Uani 1 d . . .
H61 H 0.0857 0.2161 -0.4145 0.057 Uiso 1 calc . . R
C63 C 0.2710(5) 0.3071(4) -0.2081(4) 0.0396(14) Uani 1 d . . .
C51 C 0.4590(7) 0.4158(5) 0.3906(4) 0.077(2) Uani 1 d . . .
H51A H 0.4928 0.4198 0.4496 0.115 Uiso 1 calc . . GR
H51B H 0.3808 0.3936 0.3730 0.115 Uiso 1 calc . . GR
H51C H 0.4923 0.4779 0.3948 0.115 Uiso 1 calc . . GR
C12 C 0.5463(5) 0.1861(4) 0.4872(4) 0.0378(13) Uani 1 d . . .
C28 C 0.9228(5) 0.0102(4) 0.4178(4) 0.0456(15) Uani 1 d . . .
H28A H 0.9897 0.0171 0.4101 0.068 Uiso 1 calc . . GR
H28B H 0.8866 -0.0501 0.4165 0.068 Uiso 1 calc . . GR
H28C H 0.9409 0.0611 0.4762 0.068 Uiso 1 calc . . GR
C5 C 0.2708(5) -0.4082(4) 0.1471(5) 0.0559(17) Uani 1 d . . .
H5A H 0.3336 -0.3971 0.1965 0.084 Uiso 1 calc . . GR
H5B H 0.2419 -0.4699 0.0955 0.084 Uiso 1 calc . . GR
H5C H 0.2141 -0.4061 0.1679 0.084 Uiso 1 calc . . GR
C44 C 0.8204(5) 0.4590(4) 0.3150(4) 0.0489(16) Uani 1 d . . .
H44 H 0.7889 0.3907 0.2965 0.059 Uiso 1 calc . . R
C13 C 0.4757(5) 0.2194(4) 0.5124(4) 0.0448(15) Uani 1 d . . .
C18 C 0.7308(5) 0.2073(4) 0.4870(5) 0.0552(18) Uani 1 d . . .
H18 H 0.6845 0.1558 0.4232 0.066 Uiso 1 calc . . R
C16 C 0.6990(5) 0.3397(4) 0.5823(4) 0.0510(16) Uani 1 d . . .
H16 H 0.7744 0.3812 0.6060 0.061 Uiso 1 calc . . R
C67 C 0.0141(5) 0.1604(4) -0.1909(4) 0.0453(15) Uani 1 d . . .
H67 H 0.0460 0.2032 -0.1243 0.054 Uiso 1 calc . . R
C43 C 1.0901(6) 0.3601(6) 0.1461(5) 0.072(2) Uani 1 d . . .
H43A H 1.1452 0.4213 0.1599 0.109 Uiso 1 calc . . GR
H43B H 1.1029 0.3108 0.1092 0.109 Uiso 1 calc . . GR
H43C H 1.0948 0.3580 0.2027 0.109 Uiso 1 calc . . GR
C46 C 0.7269(7) 0.4813(6) 0.2999(7) 0.092(3) Uani 1 d . . .
H46A H 0.6877 0.4640 0.3349 0.138 Uiso 1 calc . . GR
H46B H 0.6772 0.4458 0.2353 0.138 Uiso 1 calc . . GR
H46C H 0.7551 0.5484 0.3198 0.138 Uiso 1 calc . . GR
C19 C 0.7691(9) 0.1658(9) 0.5426(7) 0.136(5) Uani 1 d . . .
H19A H 0.8131 0.1396 0.5200 0.205 Uiso 1 calc . . GR
H19B H 0.7061 0.1160 0.5384 0.205 Uiso 1 calc . . GR
H19C H 0.8133 0.2144 0.6060 0.205 Uiso 1 calc . . GR
C100 C 0.1694(13) 0.1680(8) 0.2010(10) 0.207(8) Uani 1 d . . .
H10A H 0.0942 0.1447 0.1948 0.311 Uiso 1 calc . . GR
H10B H 0.1928 0.2269 0.1980 0.311 Uiso 1 calc . . GR
H10C H 0.2172 0.1787 0.2594 0.311 Uiso 1 calc . . GR
C106 C 0.2164(8) 0.0406(10) 0.1445(9) 0.118(4) Uani 1 d . . .
H106 H 0.2418 0.0495 0.2047 0.142 Uiso 1 calc . . R
C102 C 0.1415(8) 0.0817(8) 0.0369(9) 0.113(4) Uani 1 d . . .
H102 H 0.1137 0.1192 0.0206 0.136 Uiso 1 calc . . R
C103 C 0.1487(8) 0.0073(9) -0.0315(8) 0.117(4) Uani 1 d . . .
H103 H 0.1260 -0.0033 -0.0924 0.141 Uiso 1 calc . . R
C104 C 0.1858(9) -0.0433(9) -0.0085(8) 0.116(4) Uani 1 d . . .
H104 H 0.1886 -0.0925 -0.0527 0.140 Uiso 1 calc . . R
C105 C 0.2207(9) -0.0264(11) 0.0787(10) 0.131(5) Uani 1 d . . .
H105 H 0.2497 -0.0635 0.0944 0.157 Uiso 1 calc . . R
C101 C 0.1756(8) 0.0960(7) 0.1246(7) 0.092(3) Uani 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Na1 Na2 3.679(3) 2_655 ?
Na1 Na2 3.336(3) . ?
Na1 Na3 3.873(4) 2_655 ?
Na1 Na3 3.368(3) . ?
Na1 O2 2.306(4) . ?
Na1 O3 2.294(4) . ?
Na1 O1 2.264(4) . ?
Na1 N1 2.457(4) . ?
Na1 C1 3.099(6) . ?
Na1 C47 3.043(5) . ?
Na2 Na1 3.679(3) 2_655 ?
Na2 Na3 3.318(3) 2_655 ?
Na2 O2 2.308(4) . ?
Na2 O3 2.220(4) 2_655 ?
Na2 O1 2.401(4) . ?
Na2 C24 2.895(6) . ?
Na2 C1 2.885(6) . ?
Na2 N5 2.456(4) 2_655 ?
Na2 C47 3.046(5) 2_655 ?
Na2 C25 3.006(6) . ?
Na3 Na1 3.873(4) 2_655 ?
Na3 Na2 3.318(3) 2_655 ?
Na3 O2 2.403(4) . ?
Na3 O3 2.340(4) . ?
Na3 O1 2.320(4) 2_655 ?
Na3 N4 2.700(5) . ?
Na3 N3 2.432(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.383(9) . ?
C37 C36 1.387(8) . ?
C38 H38 0.9500 . ?
C38 C39 1.379(9) . ?
C41 H41 1.0000 . ?
C41 C40 1.516(8) . ?
C41 C42 1.527(9) . ?
C41 C43 1.529(9) . ?
C15 H15 0.9500 . ?
C15 C14 1.377(9) . ?
C15 C16 1.379(9) . ?
C14 H14 0.9500 . ?
C14 C13 1.393(9) . ?
C39 H39 0.9500 . ?
C39 C40 1.386(8) . ?
C21 H21 1.0000 . ?
C21 C22 1.482(11) . ?
C21 C23 1.539(11) . ?
C21 C13 1.501(9) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C68 C67 1.533(8) . ?
C40 C35 1.413(8) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C69 C67 1.521(8) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C65 C64 1.520(10) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C66 C64 1.518(9) . ?
C64 H64 1.0000 . ?
C64 C63 1.516(8) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C45 C44 1.493(9) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 C18 1.518(10) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C48 H48 0.9500 . ?
C48 C49 1.402(8) . ?
C48 C47 1.400(7) . ?
C54 H54 0.9500 . ?
C54 C55 1.360(8) . ?
C54 C52 1.423(7) . ?
O2 C24 1.311(5) . ?
O3 Na2 2.220(4) 2_655 ?
O3 C47 1.301(6) . ?
O1 Na3 2.320(4) 2_655 ?
O1 C1 1.318(6) . ?
C30 C24 1.448(7) . ?
C30 N3 1.350(6) . ?
C30 C29 1.455(6) . ?
C24 C25 1.395(7) . ?
N1 C7 1.370(6) . ?
N1 C10 1.339(6) . ?
C1 C2 1.386(7) . ?
C1 C7 1.462(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.409(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.361(7) . ?
C31 C29 1.411(7) . ?
N4 C34 1.271(7) . ?
N4 C35 1.447(6) . ?
N5 Na2 2.456(4) 2_655 ?
N5 C53 1.384(6) . ?
N5 C56 1.332(6) . ?
C55 H55 0.9500 . ?
C55 C56 1.406(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.403(7) . ?
C6 C4 1.405(7) . ?
C6 C8 1.417(7) . ?
C6 C7 1.433(7) . ?
C4 C3 1.376(8) . ?
C4 C5 1.511(7) . ?
N3 C33 1.314(6) . ?
C49 H49 0.9500 . ?
C49 C50 1.366(8) . ?
C34 H34 0.9500 . ?
C34 C33 1.486(7) . ?
C53 C47 1.451(7) . ?
C53 C52 1.425(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.366(8) . ?
C58 N6 1.438(6) . ?
C58 C59 1.407(7) . ?
C58 C63 1.400(8) . ?
N6 C57 1.274(6) . ?
C50 C52 1.430(7) . ?
C50 C51 1.512(8) . ?
N2 C11 1.277(6) . ?
N2 C12 1.423(7) . ?
C59 C60 1.383(7) . ?
C59 C67 1.528(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.408(7) . ?
C3 H3 0.9500 . ?
C47 Na2 3.046(5) 2_655 ?
C60 H60 0.9500 . ?
C60 C61 1.383(8) . ?
C57 H57 0.9500 . ?
C57 C56 1.483(7) . ?
C27 C29 1.413(7) . ?
C27 C26 1.368(7) . ?
C27 C28 1.512(7) . ?
C36 C35 1.399(8) . ?
C36 C44 1.541(8) . ?
C62 H62 0.9500 . ?
C62 C61 1.373(8) . ?
C62 C63 1.405(8) . ?
C17 C12 1.396(8) . ?
C17 C18 1.555(8) . ?
C17 C16 1.400(8) . ?
C10 C11 1.465(7) . ?
C11 H11 0.9500 . ?
C26 H26 0.9500 . ?
C26 C25 1.419(7) . ?
C25 H25 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C61 H61 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C12 C13 1.418(8) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C44 H44 1.0000 . ?
C44 C46 1.506(9) . ?
C18 H18 1.0000 . ?
C18 C19 1.488(10) . ?
C16 H16 0.9500 . ?
C67 H67 1.0000 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C100 C101 1.520(14) . ?
C106 H106 0.9500 . ?
C106 C105 1.349(15) . ?
C106 C101 1.373(13) . ?
C102 H102 0.9500 . ?
C102 C103 1.474(14) . ?
C102 C101 1.375(13) . ?
C103 H103 0.9500 . ?
C103 C104 1.286(12) . ?
C104 H104 0.9500 . ?
C104 C105 1.353(14) . ?
C105 H105 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
Na2 Na1 Na2 96.29(6) . 2_655 ?
Na2 Na1 Na3 54.18(6) . 2_655 ?
Na2 Na1 Na3 68.36(6) 2_655 2_655 ?
Na2 Na1 Na3 78.60(7) . . ?
Na3 Na1 Na2 55.96(6) . 2_655 ?
Na3 Na1 Na3 99.64(8) . 2_655 ?
O2 Na1 Na2 43.73(10) . . ?
O2 Na1 Na2 93.11(11) . 2_655 ?
O2 Na1 Na3 92.22(11) . 2_655 ?
O2 Na1 Na3 45.50(10) . . ?
O2 Na1 N1 104.60(15) . . ?
O2 Na1 C1 91.07(14) . . ?
O2 Na1 C47 104.50(15) . . ?
O3 Na1 Na2 34.73(10) . 2_655 ?
O3 Na1 Na2 116.14(11) . . ?
O3 Na1 Na3 103.00(11) . 2_655 ?
O3 Na1 Na3 43.93(10) . . ?
O3 Na1 O2 89.40(14) . . ?
O3 Na1 N1 150.16(16) . . ?
O3 Na1 C1 157.81(15) . . ?
O3 Na1 C47 23.22(12) . . ?
O1 Na1 Na2 101.11(11) . 2_655 ?
O1 Na1 Na2 46.02(10) . . ?
O1 Na1 Na3 119.32(12) . . ?
O1 Na1 Na3 32.77(9) . 2_655 ?
O1 Na1 O2 89.52(14) . . ?
O1 Na1 O3 135.64(15) . . ?
O1 Na1 N1 71.77(14) . . ?
O1 Na1 C1 22.21(12) . . ?
O1 Na1 C47 150.27(15) . . ?
N1 Na1 Na2 160.64(13) . 2_655 ?
N1 Na1 Na2 91.33(12) . . ?
N1 Na1 Na3 143.33(13) . . ?
N1 Na1 Na3 102.64(12) . 2_655 ?
N1 Na1 C1 50.10(14) . . ?
N1 Na1 C47 127.24(16) . . ?
C1 Na1 Na2 123.13(12) . 2_655 ?
C1 Na1 Na2 53.12(11) . . ?
C1 Na1 Na3 54.81(11) . 2_655 ?
C1 Na1 Na3 131.72(12) . . ?
C47 Na1 Na2 138.59(12) . . ?
C47 Na1 Na2 52.86(11) . 2_655 ?
C47 Na1 Na3 61.61(11) . . ?
C47 Na1 Na3 119.07(12) . 2_655 ?
C47 Na1 C1 163.84(15) . . ?
Na1 Na2 Na1 83.71(6) . 2_655 ?
Na3 Na2 Na1 71.20(7) 2_655 . ?
Na3 Na2 Na1 57.26(6) 2_655 2_655 ?
O2 Na2 Na1 84.02(10) . 2_655 ?
O2 Na2 Na1 43.67(10) . . ?
O2 Na2 Na3 107.77(12) . 2_655 ?
O2 Na2 O1 86.17(14) . . ?
O2 Na2 C24 26.21(12) . . ?
O2 Na2 C1 96.61(16) . . ?
O2 Na2 N5 137.90(16) . 2_655 ?
O2 Na2 C47 134.97(15) . 2_655 ?
O2 Na2 C25 51.29(13) . . ?
O3 Na2 Na1 36.08(10) 2_655 2_655 ?
O3 Na2 Na1 105.88(11) 2_655 . ?
O3 Na2 Na3 44.76(10) 2_655 2_655 ?
O3 Na2 O2 119.73(15) 2_655 . ?
O3 Na2 O1 89.12(14) 2_655 . ?
O3 Na2 C24 142.28(16) 2_655 . ?
O3 Na2 C1 105.16(16) 2_655 . ?
O3 Na2 N5 72.72(14) 2_655 2_655 ?
O3 Na2 C47 22.27(12) 2_655 2_655 ?
O3 Na2 C25 169.09(16) 2_655 . ?
O1 Na2 Na1 91.69(10) . 2_655 ?
O1 Na2 Na1 42.72(10) . . ?
O1 Na2 Na3 44.36(9) . 2_655 ?
O1 Na2 C24 98.74(15) . . ?
O1 Na2 C1 26.94(13) . . ?
O1 Na2 N5 135.80(16) . 2_655 ?
O1 Na2 C47 104.98(15) . 2_655 ?
O1 Na2 C25 95.93(15) . . ?
C24 Na2 Na1 106.48(12) . 2_655 ?
C24 Na2 Na1 61.33(11) . . ?
C24 Na2 Na3 131.59(12) . 2_655 ?
C24 Na2 C47 148.27(16) . 2_655 ?
C24 Na2 C25 27.28(14) . . ?
C1 Na2 Na1 117.40(12) . 2_655 ?
C1 Na2 Na1 59.22(12) . . ?
C1 Na2 Na3 63.44(12) . 2_655 ?
C1 Na2 C24 97.63(16) . . ?
C1 Na2 C47 113.06(16) . 2_655 ?
C1 Na2 C25 83.25(16) . . ?
N5 Na2 Na1 178.24(13) 2_655 . ?
N5 Na2 Na1 95.57(11) 2_655 2_655 ?
N5 Na2 Na3 107.06(12) 2_655 2_655 ?
N5 Na2 C24 120.43(15) 2_655 . ?
N5 Na2 C1 119.92(16) 2_655 . ?
N5 Na2 C47 50.49(14) 2_655 2_655 ?
N5 Na2 C25 109.44(15) 2_655 . ?
C47 Na2 Na1 128.07(12) 2_655 . ?
C47 Na2 Na1 52.78(10) 2_655 2_655 ?
C47 Na2 Na3 62.18(11) 2_655 2_655 ?
C25 Na2 Na1 133.75(12) . 2_655 ?
C25 Na2 Na1 72.15(12) . . ?
C25 Na2 Na3 139.49(13) . 2_655 ?
C25 Na2 C47 158.23(16) . 2_655 ?
Na1 Na3 Na1 80.36(8) . 2_655 ?
Na2 Na3 Na1 54.62(6) 2_655 2_655 ?
Na2 Na3 Na1 66.78(7) 2_655 . ?
O2 Na3 Na1 78.61(10) . 2_655 ?
O2 Na3 Na1 43.19(10) . . ?
O2 Na3 Na2 100.83(11) . 2_655 ?
O2 Na3 N4 132.89(14) . . ?
O2 Na3 N3 68.34(14) . . ?
O3 Na3 Na1 88.83(11) . 2_655 ?
O3 Na3 Na1 42.85(9) . . ?
O3 Na3 Na2 41.91(9) . 2_655 ?
O3 Na3 O2 86.02(14) . . ?
O3 Na3 N4 123.58(15) . . ?
O3 Na3 N3 126.26(15) . . ?
O1 Na3 Na1 31.89(9) 2_655 2_655 ?
O1 Na3 Na1 101.44(12) 2_655 . ?
O1 Na3 Na2 46.35(10) 2_655 2_655 ?
O1 Na3 O2 110.36(15) 2_655 . ?
O1 Na3 O3 88.26(14) 2_655 . ?
O1 Na3 N4 106.61(15) 2_655 . ?
O1 Na3 N3 144.24(16) 2_655 . ?
N4 Na3 Na1 131.02(13) . 2_655 ?
N4 Na3 Na1 148.57(12) . . ?
N4 Na3 Na2 125.92(12) . 2_655 ?
N3 Na3 Na1 127.69(13) . 2_655 ?
N3 Na3 Na1 99.63(13) . . ?
N3 Na3 Na2 166.22(13) . 2_655 ?
N3 Na3 N4 64.58(15) . . ?
C38 C37 H37 119.2 . . ?
C38 C37 C36 121.7(6) . . ?
C36 C37 H37 119.2 . . ?
C37 C38 H38 120.3 . . ?
C39 C38 C37 119.5(6) . . ?
C39 C38 H38 120.3 . . ?
C40 C41 H41 107.2 . . ?
C40 C41 C42 113.3(5) . . ?
C40 C41 C43 111.5(6) . . ?
C42 C41 H41 107.2 . . ?
C42 C41 C43 110.1(5) . . ?
C43 C41 H41 107.2 . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.5(6) . . ?
C16 C15 H15 120.2 . . ?
C15 C14 H14 118.9 . . ?
C15 C14 C13 122.2(6) . . ?
C13 C14 H14 118.9 . . ?
C38 C39 H39 118.9 . . ?
C38 C39 C40 122.2(6) . . ?
C40 C39 H39 118.9 . . ?
C22 C21 H21 107.6 . . ?
C22 C21 C23 109.2(8) . . ?
C22 C21 C13 110.8(7) . . ?
C23 C21 H21 107.6 . . ?
C13 C21 H21 107.6 . . ?
C13 C21 C23 114.0(7) . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
C39 C40 C41 123.0(5) . . ?
C39 C40 C35 116.6(5) . . ?
C35 C40 C41 120.4(5) . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
C65 C64 H64 108.5 . . ?
C66 C64 C65 108.0(7) . . ?
C66 C64 H64 108.5 . . ?
C63 C64 C65 114.1(6) . . ?
C63 C64 C66 109.0(5) . . ?
C63 C64 H64 108.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C49 C48 H48 118.8 . . ?
C47 C48 H48 118.8 . . ?
C47 C48 C49 122.3(5) . . ?
C55 C54 H54 119.1 . . ?
C55 C54 C52 121.8(5) . . ?
C52 C54 H54 119.1 . . ?
Na1 O2 Na2 92.60(14) . . ?
Na1 O2 Na3 91.31(13) . . ?
Na2 O2 Na3 128.64(16) . . ?
C24 O2 Na1 122.0(3) . . ?
C24 O2 Na2 102.7(3) . . ?
C24 O2 Na3 117.9(3) . . ?
Na1 O3 Na3 93.22(14) . . ?
Na2 O3 Na1 109.19(16) 2_655 . ?
Na2 O3 Na3 93.33(15) 2_655 . ?
C47 O3 Na1 112.7(3) . . ?
C47 O3 Na2 117.4(3) . 2_655 ?
C47 O3 Na3 127.3(3) . . ?
Na1 O1 Na2 91.26(15) . . ?
Na1 O1 Na3 115.34(16) . 2_655 ?
Na3 O1 Na2 89.29(14) 2_655 . ?
C1 O1 Na1 117.3(3) . . ?
C1 O1 Na2 97.5(3) . . ?
C1 O1 Na3 126.7(3) . 2_655 ?
C24 C30 C29 120.9(4) . . ?
N3 C30 C24 117.4(4) . . ?
N3 C30 C29 121.7(5) . . ?
O2 C24 Na2 51.1(2) . . ?
O2 C24 C30 119.4(4) . . ?
O2 C24 C25 123.5(5) . . ?
C30 C24 Na2 146.0(3) . . ?
C25 C24 Na2 80.8(3) . . ?
C25 C24 C30 117.1(4) . . ?
C7 N1 Na1 110.9(3) . . ?
C10 N1 Na1 130.1(3) . . ?
C10 N1 C7 118.0(4) . . ?
Na2 C1 Na1 67.66(13) . . ?
O1 C1 Na1 40.5(2) . . ?
O1 C1 Na2 55.6(2) . . ?
O1 C1 C2 123.0(5) . . ?
O1 C1 C7 120.7(5) . . ?
C2 C1 Na1 160.7(4) . . ?
C2 C1 Na2 94.8(3) . . ?
C2 C1 C7 116.3(5) . . ?
C7 C1 Na1 80.9(3) . . ?
C7 C1 Na2 120.2(3) . . ?
C1 C2 H2 118.9 . . ?
C1 C2 C3 122.3(5) . . ?
C3 C2 H2 118.9 . . ?
C32 C31 H31 119.2 . . ?
C32 C31 C29 121.7(5) . . ?
C29 C31 H31 119.2 . . ?
C34 N4 Na3 112.9(4) . . ?
C34 N4 C35 117.4(5) . . ?
C35 N4 Na3 129.6(3) . . ?
C53 N5 Na2 110.3(3) . 2_655 ?
C56 N5 Na2 131.8(3) . 2_655 ?
C56 N5 C53 117.8(4) . . ?
C54 C55 H55 121.1 . . ?
C54 C55 C56 117.8(5) . . ?
C56 C55 H55 121.1 . . ?
C31 C32 H32 120.9 . . ?
C31 C32 C33 118.1(5) . . ?
C33 C32 H32 120.9 . . ?
C4 C6 C8 122.4(5) . . ?
C4 C6 C7 121.6(5) . . ?
C8 C6 C7 116.0(5) . . ?
C6 C4 C5 122.2(5) . . ?
C3 C4 C6 117.4(5) . . ?
C3 C4 C5 120.3(5) . . ?
C30 N3 Na3 116.6(3) . . ?
C33 N3 Na3 123.9(3) . . ?
C33 N3 C30 119.5(4) . . ?
C48 C49 H49 118.1 . . ?
C50 C49 C48 123.7(5) . . ?
C50 C49 H49 118.1 . . ?
N4 C34 H34 118.9 . . ?
N4 C34 C33 122.2(5) . . ?
C33 C34 H34 118.9 . . ?
N5 C53 C47 116.1(4) . . ?
N5 C53 C52 122.2(4) . . ?
C52 C53 C47 121.7(4) . . ?
C6 C8 H8 119.3 . . ?
C9 C8 C6 121.5(5) . . ?
C9 C8 H8 119.3 . . ?
C59 C58 N6 117.1(5) . . ?
C63 C58 N6 120.0(5) . . ?
C63 C58 C59 122.6(5) . . ?
C57 N6 C58 120.2(5) . . ?
C49 C50 C52 116.9(5) . . ?
C49 C50 C51 122.6(5) . . ?
C52 C50 C51 120.5(5) . . ?
C11 N2 C12 120.7(5) . . ?
C58 C59 C67 121.1(5) . . ?
C60 C59 C58 117.1(5) . . ?
C60 C59 C67 121.7(5) . . ?
C8 C9 H9 120.9 . . ?
C8 C9 C10 118.2(5) . . ?
C10 C9 H9 120.9 . . ?
C2 C3 H3 118.6 . . ?
C4 C3 C2 122.7(5) . . ?
C4 C3 H3 118.6 . . ?
Na1 C47 Na2 74.36(13) . 2_655 ?
C48 C47 Na1 92.0(3) . . ?
C48 C47 Na2 161.9(4) . 2_655 ?
C48 C47 C53 115.0(5) . . ?
O3 C47 Na1 44.1(2) . . ?
O3 C47 Na2 40.3(2) . 2_655 ?
O3 C47 C48 121.7(5) . . ?
O3 C47 C53 123.2(4) . . ?
C53 C47 Na1 136.0(3) . . ?
C53 C47 Na2 83.0(3) . 2_655 ?
C59 C60 H60 118.9 . . ?
C61 C60 C59 122.2(6) . . ?
C61 C60 H60 118.9 . . ?
N6 C57 H57 119.5 . . ?
N6 C57 C56 121.1(5) . . ?
C56 C57 H57 119.5 . . ?
C29 C27 C28 121.0(5) . . ?
C26 C27 C29 118.0(5) . . ?
C26 C27 C28 121.0(5) . . ?
C37 C36 C35 117.3(6) . . ?
C37 C36 C44 121.7(5) . . ?
C35 C36 C44 121.0(5) . . ?
C61 C62 H62 119.1 . . ?
C61 C62 C63 121.7(6) . . ?
C63 C62 H62 119.1 . . ?
N5 C56 C55 124.2(5) . . ?
N5 C56 C57 117.0(5) . . ?
C55 C56 C57 118.8(5) . . ?
C31 C29 C30 115.3(5) . . ?
C31 C29 C27 125.2(5) . . ?
C27 C29 C30 119.5(5) . . ?
C40 C35 N4 118.8(5) . . ?
C36 C35 C40 122.6(5) . . ?
C36 C35 N4 118.3(5) . . ?
C12 C17 C18 120.1(5) . . ?
C12 C17 C16 118.0(6) . . ?
C16 C17 C18 121.8(6) . . ?
N1 C7 C1 117.6(4) . . ?
N1 C7 C6 122.6(4) . . ?
C6 C7 C1 119.7(5) . . ?
N1 C10 C9 123.5(5) . . ?
N1 C10 C11 115.7(5) . . ?
C9 C10 C11 120.8(5) . . ?
N2 C11 C10 122.1(5) . . ?
N2 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?
C27 C26 H26 117.9 . . ?
C27 C26 C25 124.2(5) . . ?
C25 C26 H26 117.9 . . ?
C54 C52 C53 116.1(5) . . ?
C54 C52 C50 123.5(5) . . ?
C53 C52 C50 120.4(5) . . ?
C32 C33 C34 120.0(5) . . ?
N3 C33 C32 123.5(5) . . ?
N3 C33 C34 116.5(5) . . ?
Na2 C25 H25 101.6 . . ?
C24 C25 Na2 71.9(3) . . ?
C24 C25 C26 120.4(5) . . ?
C24 C25 H25 101.6 . . ?
C26 C25 Na2 150.5(4) . . ?
C26 C25 H25 101.6 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C60 C61 H61 120.3 . . ?
C62 C61 C60 119.5(5) . . ?
C62 C61 H61 120.3 . . ?
C58 C63 C64 122.1(5) . . ?
C58 C63 C62 116.9(5) . . ?
C62 C63 C64 120.7(5) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C17 C12 N2 120.0(5) . . ?
C17 C12 C13 121.8(5) . . ?
C13 C12 N2 117.9(5) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C45 C44 C36 111.3(6) . . ?
C45 C44 H44 107.1 . . ?
C45 C44 C46 111.8(7) . . ?
C36 C44 H44 107.1 . . ?
C46 C44 C36 112.1(5) . . ?
C46 C44 H44 107.1 . . ?
C14 C13 C21 122.4(6) . . ?
C14 C13 C12 117.0(6) . . ?
C12 C13 C21 120.5(6) . . ?
C20 C18 C17 113.2(6) . . ?
C20 C18 H18 107.6 . . ?
C17 C18 H18 107.6 . . ?
C19 C18 C20 111.4(7) . . ?
C19 C18 C17 109.2(6) . . ?
C19 C18 H18 107.6 . . ?
C15 C16 C17 121.3(6) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C68 C67 H67 107.4 . . ?
C69 C67 C68 110.8(5) . . ?
C69 C67 C59 113.6(5) . . ?
C69 C67 H67 107.4 . . ?
C59 C67 C68 110.0(5) . . ?
C59 C67 H67 107.4 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C101 C100 H10A 109.5 . . ?
C101 C100 H10B 109.5 . . ?
C101 C100 H10C 109.5 . . ?
C105 C106 H106 120.0 . . ?
C105 C106 C101 120.1(11) . . ?
C101 C106 H106 120.0 . . ?
C103 C102 H102 120.5 . . ?
C101 C102 H102 120.5 . . ?
C101 C102 C103 119.0(10) . . ?
C102 C103 H103 120.1 . . ?
C104 C103 C102 119.7(11) . . ?
C104 C103 H103 120.1 . . ?
C103 C104 H104 120.0 . . ?
C103 C104 C105 119.9(12) . . ?
C105 C104 H104 120.0 . . ?
C106 C105 C104 123.3(11) . . ?
C106 C105 H105 118.4 . . ?
C104 C105 H105 118.4 . . ?
C106 C101 C100 117.6(12) . . ?
C106 C101 C102 118.0(11) . . ?
C102 C101 C100 124.5(12) . . ?

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 Na2 O2 Na1 87.14(11) 2_655 . . . ?
Na1 Na2 O2 Na3 -6.61(19) 2_655 . . . ?
Na1 Na2 O2 Na3 -93.8(2) . . . . ?
Na1 Na2 O2 C24 123.7(3) . . . . ?
Na1 Na2 O2 C24 -149.2(3) 2_655 . . . ?
Na1 Na2 O1 Na1 -78.84(11) 2_655 . . . ?
Na1 Na2 O1 Na3 115.33(16) . . . 2_655 ?
Na1 Na2 O1 Na3 36.49(11) 2_655 . . 2_655 ?
Na1 Na2 O1 C1 -117.8(3) . . . . ?
Na1 Na2 O1 C1 163.4(3) 2_655 . . . ?
Na1 Na2 C24 O2 -40.9(3) . . . . ?
Na1 Na2 C24 O2 32.1(3) 2_655 . . . ?
Na1 Na2 C24 C30 -53.9(6) 2_655 . . . ?
Na1 Na2 C24 C30 -126.9(6) . . . . ?
Na1 Na2 C24 C25 107.3(3) . . . . ?
Na1 Na2 C24 C25 -179.6(3) 2_655 . . . ?
Na1 Na2 C1 Na1 -63.10(13) 2_655 . . . ?
Na1 Na2 C1 O1 44.3(3) . . . . ?
Na1 Na2 C1 O1 -18.8(3) 2_655 . . . ?
Na1 Na2 C1 C2 108.5(3) 2_655 . . . ?
Na1 Na2 C1 C2 171.6(4) . . . . ?
Na1 Na2 C1 C7 -64.2(4) . . . . ?
Na1 Na2 C1 C7 -127.3(4) 2_655 . . . ?
Na1 Na2 C25 C24 -61.6(3) . . . . ?
Na1 Na2 C25 C24 0.5(4) 2_655 . . . ?
Na1 Na2 C25 C26 178.2(8) . . . . ?
Na1 Na2 C25 C26 -119.7(8) 2_655 . . . ?
Na1 Na3 O2 Na1 -88.00(11) 2_655 . . . ?
Na1 Na3 O2 Na2 94.4(2) . . . . ?
Na1 Na3 O2 Na2 6.37(18) 2_655 . . . ?
Na1 Na3 O2 C24 -127.8(4) . . . . ?
Na1 Na3 O2 C24 144.2(3) 2_655 . . . ?
Na1 Na3 O3 Na1 77.05(12) 2_655 . . . ?
Na1 Na3 O3 Na2 -32.41(11) 2_655 . . 2_655 ?
Na1 Na3 O3 Na2 -109.46(17) . . . 2_655 ?
Na1 Na3 O3 C47 121.9(4) . . . . ?
Na1 Na3 O3 C47 -161.0(4) 2_655 . . . ?
Na1 Na3 N4 C34 -119.8(4) 2_655 . . . ?
Na1 Na3 N4 C34 64.2(5) . . . . ?
Na1 Na3 N4 C35 64.1(5) 2_655 . . . ?
Na1 Na3 N4 C35 -112.0(4) . . . . ?
Na1 Na3 N3 C30 -58.2(4) 2_655 . . . ?
Na1 Na3 N3 C30 27.0(4) . . . . ?
Na1 Na3 N3 C33 123.5(4) 2_655 . . . ?
Na1 Na3 N3 C33 -151.3(4) . . . . ?
Na1 O2 C24 Na2 101.3(3) . . . . ?
Na1 O2 C24 C30 -118.5(4) . . . . ?
Na1 O2 C24 C25 62.8(6) . . . . ?
Na1 O3 C47 Na2 -128.2(4) . . . 2_655 ?
Na1 O3 C47 C48 54.6(6) . . . . ?
Na1 O3 C47 C53 -124.0(4) . . . . ?
Na1 O1 C1 Na2 -95.3(3) . . . . ?
Na1 O1 C1 C2 -166.4(4) . . . . ?
Na1 O1 C1 C7 12.2(6) . . . . ?
Na1 N1 C7 C1 -7.7(5) . . . . ?
Na1 N1 C7 C6 171.2(4) . . . . ?
Na1 N1 C10 C9 -167.3(4) . . . . ?
Na1 N1 C10 C11 11.0(7) . . . . ?
Na1 C1 C2 C3 155.0(9) . . . . ?
Na1 C1 C7 N1 5.8(4) . . . . ?
Na1 C1 C7 C6 -173.2(4) . . . . ?
Na2 Na1 Na2 Na1 0.0 2_655 . . 2_655 ?
Na2 Na1 Na2 Na3 -57.51(6) 2_655 . . 2_655 ?
Na2 Na1 Na2 O2 87.92(14) 2_655 . . . ?
Na2 Na1 Na2 O3 -28.75(11) 2_655 . . 2_655 ?
Na2 Na1 Na2 O1 -99.39(14) 2_655 . . . ?
Na2 Na1 Na2 C24 112.68(13) 2_655 . . . ?
Na2 Na1 Na2 C1 -127.20(14) 2_655 . . . ?
Na2 Na1 Na2 N5 -66(4) 2_655 . . 2_655 ?
Na2 Na1 Na2 C47 -30.74(15) 2_655 . . 2_655 ?
Na2 Na1 Na2 C25 140.04(13) 2_655 . . . ?
Na2 Na1 Na3 Na1 -55.51(6) 2_655 . . 2_655 ?
Na2 Na1 Na3 Na1 50.22(5) . . . 2_655 ?
Na2 Na1 Na3 Na2 105.74(7) . . . 2_655 ?
Na2 Na1 Na3 O2 -139.09(14) 2_655 . . . ?
Na2 Na1 Na3 O2 -33.36(12) . . . . ?
Na2 Na1 Na3 O3 149.00(15) . . . . ?
Na2 Na1 Na3 O3 43.26(13) 2_655 . . . ?
Na2 Na1 Na3 O1 -31.45(11) 2_655 . . 2_655 ?
Na2 Na1 Na3 O1 74.29(12) . . . 2_655 ?
Na2 Na1 Na3 N4 121.5(2) 2_655 . . . ?
Na2 Na1 Na3 N4 -132.8(2) . . . . ?
Na2 Na1 Na3 N3 177.61(13) 2_655 . . . ?
Na2 Na1 Na3 N3 -76.66(12) . . . . ?
Na2 Na1 O2 Na2 -95.85(11) 2_655 . . . ?
Na2 Na1 O2 Na3 32.92(11) 2_655 . . . ?
Na2 Na1 O2 Na3 128.77(16) . . . . ?
Na2 Na1 O2 C24 -106.8(4) . . . . ?
Na2 Na1 O2 C24 157.4(3) 2_655 . . . ?
Na2 Na1 O3 Na2 60.43(18) . . . 2_655 ?
Na2 Na1 O3 Na3 -94.65(18) 2_655 . . . ?
Na2 Na1 O3 Na3 -34.22(15) . . . . ?
Na2 Na1 O3 C47 132.4(4) 2_655 . . . ?
Na2 Na1 O3 C47 -167.2(3) . . . . ?
Na2 Na1 O1 Na2 88.03(11) 2_655 . . . ?
Na2 Na1 O1 Na3 -1.78(18) 2_655 . . 2_655 ?
Na2 Na1 O1 Na3 -89.81(17) . . . 2_655 ?
Na2 Na1 O1 C1 -172.9(3) 2_655 . . . ?
Na2 Na1 O1 C1 99.1(4) . . . . ?
Na2 Na1 N1 C7 80.9(5) 2_655 . . . ?
Na2 Na1 N1 C7 -32.5(3) . . . . ?
Na2 Na1 N1 C10 135.4(4) . . . . ?
Na2 Na1 N1 C10 -111.2(5) 2_655 . . . ?
Na2 Na1 C1 Na2 70.98(14) 2_655 . . . ?
Na2 Na1 C1 O1 8.3(4) 2_655 . . . ?
Na2 Na1 C1 O1 -62.7(3) . . . . ?
Na2 Na1 C1 C2 44.8(12) 2_655 . . . ?
Na2 Na1 C1 C2 -26.2(11) . . . . ?
Na2 Na1 C1 C7 -161.0(2) 2_655 . . . ?
Na2 Na1 C1 C7 128.0(3) . . . . ?
Na2 Na1 C47 Na2 49.4(2) . . . 2_655 ?
Na2 Na1 C47 C48 -118.5(3) . . . . ?
Na2 Na1 C47 C48 -167.9(4) 2_655 . . . ?
Na2 Na1 C47 O3 -31.8(3) 2_655 . . . ?
Na2 Na1 C47 O3 17.6(4) . . . . ?
Na2 Na1 C47 C53 61.9(4) 2_655 . . . ?
Na2 Na1 C47 C53 111.3(5) . . . . ?
Na2 Na3 O2 Na1 -37.79(12) 2_655 . . . ?
Na2 Na3 O2 Na2 56.6(2) 2_655 . . . ?
Na2 Na3 O2 C24 -165.5(3) 2_655 . . . ?
Na2 Na3 O3 Na1 109.46(17) 2_655 . . . ?
Na2 Na3 O3 C47 -128.6(4) 2_655 . . . ?
Na2 Na3 N4 C34 168.8(4) 2_655 . . . ?
Na2 Na3 N4 C35 -7.4(5) 2_655 . . . ?
Na2 Na3 N3 C30 36.3(8) 2_655 . . . ?
Na2 Na3 N3 C33 -142.0(5) 2_655 . . . ?
Na2 O2 C24 C30 140.2(4) . . . . ?
Na2 O2 C24 C25 -38.5(5) . . . . ?
Na2 O3 C47 Na1 128.2(4) 2_655 . . . ?
Na2 O3 C47 C48 -177.2(4) 2_655 . . . ?
Na2 O3 C47 C53 4.2(6) 2_655 . . . ?
Na2 O1 C1 Na1 95.3(3) . . . . ?
Na2 O1 C1 C2 -71.1(5) . . . . ?
Na2 O1 C1 C7 107.6(4) . . . . ?
Na2 C24 C25 C26 150.4(5) . . . . ?
Na2 C1 C2 C3 130.9(5) . . . . ?
Na2 C1 C7 N1 63.2(5) . . . . ?
Na2 C1 C7 C6 -115.7(4) . . . . ?
Na2 N5 C53 C47 -0.5(5) 2_655 . . . ?
Na2 N5 C53 C52 179.3(4) 2_655 . . . ?
Na2 N5 C56 C55 -179.0(4) 2_655 . . . ?
Na2 N5 C56 C57 1.4(7) 2_655 . . . ?
Na3 Na1 Na2 Na1 57.51(6) 2_655 . . 2_655 ?
Na3 Na1 Na2 Na1 -53.36(6) . . . 2_655 ?
Na3 Na1 Na2 Na3 -110.87(7) . . . 2_655 ?
Na3 Na1 Na2 O2 145.43(14) 2_655 . . . ?
Na3 Na1 Na2 O2 34.56(13) . . . . ?
Na3 Na1 Na2 O3 -82.11(13) . . . 2_655 ?
Na3 Na1 Na2 O3 28.76(11) 2_655 . . 2_655 ?
Na3 Na1 Na2 O1 -152.75(14) . . . . ?
Na3 Na1 Na2 O1 -41.88(13) 2_655 . . . ?
Na3 Na1 Na2 C24 170.19(13) 2_655 . . . ?
Na3 Na1 Na2 C24 59.32(13) . . . . ?
Na3 Na1 Na2 C1 179.44(13) . . . . ?
Na3 Na1 Na2 C1 -69.70(14) 2_655 . . . ?
Na3 Na1 Na2 N5 -8(4) 2_655 . . 2_655 ?
Na3 Na1 Na2 N5 -119(4) . . . 2_655 ?
Na3 Na1 Na2 C47 26.76(14) 2_655 . . 2_655 ?
Na3 Na1 Na2 C47 -84.10(16) . . . 2_655 ?
Na3 Na1 Na2 C25 -162.45(13) 2_655 . . . ?
Na3 Na1 Na2 C25 86.68(13) . . . . ?
Na3 Na1 Na3 Na1 0.000(2) 2_655 . . 2_655 ?
Na3 Na1 Na3 Na2 55.51(6) 2_655 . . 2_655 ?
Na3 Na1 Na3 O2 -83.58(13) 2_655 . . . ?
Na3 Na1 Na3 O3 98.77(14) 2_655 . . . ?
Na3 Na1 Na3 O1 24.06(10) 2_655 . . 2_655 ?
Na3 Na1 Na3 N4 177.0(2) 2_655 . . . ?
Na3 Na1 Na3 N3 -126.88(13) 2_655 . . . ?
Na3 Na1 O2 Na2 -27.42(11) 2_655 . . . ?
Na3 Na1 O2 Na2 -128.77(16) . . . . ?
Na3 Na1 O2 Na3 101.35(10) 2_655 . . . ?
Na3 Na1 O2 C24 -134.2(3) 2_655 . . . ?
Na3 Na1 O2 C24 124.4(4) . . . . ?
Na3 Na1 O3 Na2 4.19(16) 2_655 . . 2_655 ?
Na3 Na1 O3 Na2 94.65(18) . . . 2_655 ?
Na3 Na1 O3 Na3 -90.46(12) 2_655 . . . ?
Na3 Na1 O3 C47 136.6(3) 2_655 . . . ?
Na3 Na1 O3 C47 -132.9(4) . . . . ?
Na3 Na1 O1 Na2 89.81(17) 2_655 . . . ?
Na3 Na1 O1 Na2 30.99(15) . . . . ?
Na3 Na1 O1 Na3 -58.8(2) . . . 2_655 ?
Na3 Na1 O1 C1 -171.1(4) 2_655 . . . ?
Na3 Na1 O1 C1 130.0(3) . . . . ?
Na3 Na1 N1 C7 21.0(3) 2_655 . . . ?
Na3 Na1 N1 C7 -105.1(3) . . . . ?
Na3 Na1 N1 C10 62.9(5) . . . . ?
Na3 Na1 N1 C10 -171.1(4) 2_655 . . . ?
Na3 Na1 C1 Na2 68.52(10) 2_655 . . . ?
Na3 Na1 C1 Na2 -0.74(18) . . . . ?
Na3 Na1 C1 O1 -63.4(4) . . . . ?
Na3 Na1 C1 O1 5.9(3) 2_655 . . . ?
Na3 Na1 C1 C2 -26.9(12) . . . . ?
Na3 Na1 C1 C2 42.3(11) 2_655 . . . ?
Na3 Na1 C1 C7 127.2(3) . . . . ?
Na3 Na1 C1 C7 -163.5(3) 2_655 . . . ?
Na3 Na1 C47 Na2 -18.14(14) 2_655 . . 2_655 ?
Na3 Na1 C47 Na2 67.12(10) . . . 2_655 ?
Na3 Na1 C47 C48 -100.8(3) . . . . ?
Na3 Na1 C47 C48 173.9(3) 2_655 . . . ?
Na3 Na1 C47 O3 -50.0(3) 2_655 . . . ?
Na3 Na1 C47 O3 35.3(3) . . . . ?
Na3 Na1 C47 C53 43.7(5) 2_655 . . . ?
Na3 Na1 C47 C53 129.0(5) . . . . ?
Na3 Na2 O2 Na1 34.34(14) 2_655 . . . ?
Na3 Na2 O2 Na3 -59.4(2) 2_655 . . . ?
Na3 Na2 O2 C24 158.0(3) 2_655 . . . ?
Na3 Na2 O1 Na1 -115.33(16) 2_655 . . . ?
Na3 Na2 O1 C1 126.9(3) 2_655 . . . ?
Na3 Na2 C24 O2 -28.4(4) 2_655 . . . ?
Na3 Na2 C24 C30 -114.5(6) 2_655 . . . ?
Na3 Na2 C24 C25 119.8(3) 2_655 . . . ?
Na3 Na2 C1 Na1 -83.01(11) 2_655 . . . ?
Na3 Na2 C1 O1 -38.7(3) 2_655 . . . ?
Na3 Na2 C1 C2 88.6(3) 2_655 . . . ?
Na3 Na2 C1 C7 -147.2(4) 2_655 . . . ?
Na3 Na2 C25 C24 -87.7(3) 2_655 . . . ?
Na3 Na2 C25 C26 152.1(7) 2_655 . . . ?
Na3 O2 C24 Na2 -147.5(3) . . . . ?
Na3 O2 C24 C30 -7.3(6) . . . . ?
Na3 O2 C24 C25 174.0(4) . . . . ?
Na3 O3 C47 Na1 -113.3(4) . . . . ?
Na3 O3 C47 Na2 118.5(4) . . . 2_655 ?
Na3 O3 C47 C48 -58.7(6) . . . . ?
Na3 O3 C47 C53 122.7(4) . . . . ?
Na3 O1 C1 Na1 -170.0(5) 2_655 . . . ?
Na3 O1 C1 Na2 94.7(3) 2_655 . . . ?
Na3 O1 C1 C2 23.6(7) 2_655 . . . ?
Na3 O1 C1 C7 -157.8(4) 2_655 . . . ?
Na3 N4 C34 C33 1.5(7) . . . . ?
Na3 N4 C35 C40 -91.5(6) . . . . ?
Na3 N4 C35 C36 82.7(6) . . . . ?
Na3 N3 C33 C32 180.0(4) . . . . ?
Na3 N3 C33 C34 0.6(7) . . . . ?
C37 C38 C39 C40 -0.3(11) . . . . ?
C37 C36 C35 C40 -4.2(9) . . . . ?
C37 C36 C35 N4 -178.1(5) . . . . ?
C37 C36 C44 C45 -81.9(8) . . . . ?
C37 C36 C44 C46 44.1(8) . . . . ?
C38 C37 C36 C35 1.7(9) . . . . ?
C38 C37 C36 C44 -177.5(6) . . . . ?
C38 C39 C40 C41 178.4(6) . . . . ?
C38 C39 C40 C35 -2.0(10) . . . . ?
C41 C40 C35 N4 -2.1(8) . . . . ?
C41 C40 C35 C36 -176.0(6) . . . . ?
C15 C14 C13 C21 179.0(6) . . . . ?
C15 C14 C13 C12 -1.2(9) . . . . ?
C14 C15 C16 C17 -1.6(9) . . . . ?
C39 C40 C35 N4 178.2(5) . . . . ?
C39 C40 C35 C36 4.3(9) . . . . ?
C65 C64 C63 C58 157.9(7) . . . . ?
C65 C64 C63 C62 -28.6(9) . . . . ?
C66 C64 C63 C58 -81.3(7) . . . . ?
C66 C64 C63 C62 92.3(7) . . . . ?
C22 C21 C13 C14 -91.0(9) . . . . ?
C22 C21 C13 C12 89.3(8) . . . . ?
C23 C21 C13 C14 32.6(10) . . . . ?
C23 C21 C13 C12 -147.1(7) . . . . ?
C48 C49 C50 C52 -0.2(10) . . . . ?
C48 C49 C50 C51 -179.2(7) . . . . ?
C54 C55 C56 N5 -0.6(8) . . . . ?
C54 C55 C56 C57 179.0(5) . . . . ?
O2 Na1 Na2 Na1 -87.92(14) . . . 2_655 ?
O2 Na1 Na2 Na3 -145.43(14) . . . 2_655 ?
O2 Na1 Na2 O3 -116.67(18) . . . 2_655 ?
O2 Na1 Na2 O1 172.70(19) . . . . ?
O2 Na1 Na2 C24 24.76(16) . . . . ?
O2 Na1 Na2 C1 144.88(18) . . . . ?
O2 Na1 Na2 N5 -154(4) . . . 2_655 ?
O2 Na1 Na2 C47 -118.7(2) . . . 2_655 ?
O2 Na1 Na2 C25 52.12(17) . . . . ?
O2 Na1 Na3 Na1 83.58(13) . . . 2_655 ?
O2 Na1 Na3 Na2 139.09(14) . . . 2_655 ?
O2 Na1 Na3 O3 -177.65(19) . . . . ?
O2 Na1 Na3 O1 107.64(17) . . . 2_655 ?
O2 Na1 Na3 N4 -99.4(3) . . . . ?
O2 Na1 Na3 N3 -43.30(16) . . . . ?
O2 Na1 O3 Na2 96.33(17) . . . 2_655 ?
O2 Na1 O3 Na3 1.68(14) . . . . ?
O2 Na1 O3 C47 -131.3(3) . . . . ?
O2 Na1 O1 Na2 -5.04(13) . . . . ?
O2 Na1 O1 Na3 -94.85(18) . . . 2_655 ?
O2 Na1 O1 C1 94.0(3) . . . . ?
O2 Na1 N1 C7 -74.7(3) . . . . ?
O2 Na1 N1 C10 93.2(4) . . . . ?
O2 Na1 C1 Na2 -23.44(12) . . . . ?
O2 Na1 C1 O1 -86.1(3) . . . . ?
O2 Na1 C1 C2 -49.6(12) . . . . ?
O2 Na1 C1 C7 104.5(3) . . . . ?
O2 Na1 C47 Na2 82.79(14) . . . 2_655 ?
O2 Na1 C47 C48 -85.1(3) . . . . ?
O2 Na1 C47 O3 50.9(3) . . . . ?
O2 Na1 C47 C53 144.7(5) . . . . ?
O2 Na2 O1 Na1 5.05(13) . . . . ?
O2 Na2 O1 Na3 120.38(14) . . . 2_655 ?
O2 Na2 O1 C1 -112.7(3) . . . . ?
O2 Na2 C24 C30 -86.0(6) . . . . ?
O2 Na2 C24 C25 148.2(5) . . . . ?
O2 Na2 C1 Na1 23.57(12) . . . . ?
O2 Na2 C1 O1 67.9(3) . . . . ?
O2 Na2 C1 C2 -164.8(3) . . . . ?
O2 Na2 C1 C7 -40.6(4) . . . . ?
O2 Na2 C25 C24 -17.3(3) . . . . ?
O2 Na2 C25 C26 -137.5(9) . . . . ?
O2 Na3 O3 Na1 -1.61(13) . . . . ?
O2 Na3 O3 Na2 -111.07(14) . . . 2_655 ?
O2 Na3 O3 C47 120.3(4) . . . . ?
O2 Na3 N4 C34 -3.0(5) . . . . ?
O2 Na3 N4 C35 -179.2(4) . . . . ?
O2 Na3 N3 C30 -3.3(3) . . . . ?
O2 Na3 N3 C33 178.4(4) . . . . ?
O2 C24 C25 Na2 29.4(4) . . . . ?
O2 C24 C25 C26 179.8(5) . . . . ?
O3 Na1 Na2 Na1 -29.90(11) . . . 2_655 ?
O3 Na1 Na2 Na3 -87.41(13) . . . 2_655 ?
O3 Na1 Na2 O2 58.01(17) . . . . ?
O3 Na1 Na2 O3 -58.7(2) . . . 2_655 ?
O3 Na1 Na2 O1 -129.29(18) . . . . ?
O3 Na1 Na2 C24 82.77(17) . . . . ?
O3 Na1 Na2 C1 -157.11(18) . . . . ?
O3 Na1 Na2 N5 -96(4) . . . 2_655 ?
O3 Na1 Na2 C47 -60.6(2) . . . 2_655 ?
O3 Na1 Na2 C25 110.14(17) . . . . ?
O3 Na1 Na3 Na1 -98.77(14) . . . 2_655 ?
O3 Na1 Na3 Na2 -43.26(13) . . . 2_655 ?
O3 Na1 Na3 O2 177.65(19) . . . . ?
O3 Na1 Na3 O1 -74.71(16) . . . 2_655 ?
O3 Na1 Na3 N4 78.2(3) . . . . ?
O3 Na1 Na3 N3 134.35(18) . . . . ?
O3 Na1 O2 Na2 -130.40(14) . . . . ?
O3 Na1 O2 Na3 -1.63(13) . . . . ?
O3 Na1 O2 C24 122.8(4) . . . . ?
O3 Na1 O1 Na2 83.6(2) . . . . ?
O3 Na1 O1 Na3 -6.2(3) . . . 2_655 ?
O3 Na1 O1 C1 -177.3(3) . . . . ?
O3 Na1 N1 C7 169.6(3) . . . . ?
O3 Na1 N1 C10 -22.4(6) . . . . ?
O3 Na1 C1 Na2 67.6(4) . . . . ?
O3 Na1 C1 O1 4.9(6) . . . . ?
O3 Na1 C1 C2 41.4(14) . . . . ?
O3 Na1 C1 C7 -164.4(4) . . . . ?
O3 Na1 C47 Na2 31.8(3) . . . 2_655 ?
O3 Na1 C47 C48 -136.1(5) . . . . ?
O3 Na1 C47 C53 93.7(6) . . . . ?
O3 Na2 O2 Na1 81.83(18) 2_655 . . . ?
O3 Na2 O2 Na3 -11.9(3) 2_655 . . . ?
O3 Na2 O2 C24 -154.5(3) 2_655 . . . ?
O3 Na2 O1 Na1 -114.83(14) 2_655 . . . ?
O3 Na2 O1 Na3 0.50(14) 2_655 . . 2_655 ?
O3 Na2 O1 C1 127.4(3) 2_655 . . . ?
O3 Na2 C24 O2 37.7(4) 2_655 . . . ?
O3 Na2 C24 C30 -48.3(7) 2_655 . . . ?
O3 Na2 C24 C25 -174.0(3) 2_655 . . . ?
O3 Na2 C1 Na1 -99.70(14) 2_655 . . . ?
O3 Na2 C1 O1 -55.4(3) 2_655 . . . ?
O3 Na2 C1 C2 71.9(3) 2_655 . . . ?
O3 Na2 C1 C7 -163.9(4) 2_655 . . . ?
O3 Na2 C25 C24 19.6(10) 2_655 . . . ?
O3 Na2 C25 C26 -100.6(11) 2_655 . . . ?
O3 Na3 O2 Na1 1.60(13) . . . . ?
O3 Na3 O2 Na2 96.0(2) . . . . ?
O3 Na3 O2 C24 -126.2(3) . . . . ?
O3 Na3 N4 C34 117.2(4) . . . . ?
O3 Na3 N4 C35 -59.0(5) . . . . ?
O3 Na3 N3 C30 64.1(4) . . . . ?
O3 Na3 N3 C33 -114.2(4) . . . . ?
O1 Na1 Na2 Na1 99.39(14) . . . 2_655 ?
O1 Na1 Na2 Na3 41.88(13) . . . 2_655 ?
O1 Na1 Na2 O2 -172.70(19) . . . . ?
O1 Na1 Na2 O3 70.64(17) . . . 2_655 ?
O1 Na1 Na2 C24 -147.94(18) . . . . ?
O1 Na1 Na2 C1 -27.82(16) . . . . ?
O1 Na1 Na2 N5 34(4) . . . 2_655 ?
O1 Na1 Na2 C47 68.64(19) . . . 2_655 ?
O1 Na1 Na2 C25 -120.57(17) . . . . ?
O1 Na1 Na3 Na1 28.02(12) . . . 2_655 ?
O1 Na1 Na3 Na2 83.53(13) . . . 2_655 ?
O1 Na1 Na3 O2 -55.56(17) . . . . ?
O1 Na1 Na3 O3 126.79(19) . . . . ?
O1 Na1 Na3 O1 52.1(2) . . . 2_655 ?
O1 Na1 Na3 N4 -155.0(2) . . . . ?
O1 Na1 Na3 N3 -98.86(17) . . . . ?
O1 Na1 O2 Na2 5.25(14) . . . . ?
O1 Na1 O2 Na3 134.02(13) . . . . ?
O1 Na1 O2 C24 -101.5(4) . . . . ?
O1 Na1 O3 Na2 7.6(3) . . . 2_655 ?
O1 Na1 O3 Na3 -87.0(2) . . . . ?
O1 Na1 O3 C47 140.0(3) . . . . ?
O1 Na1 N1 C7 9.8(3) . . . . ?
O1 Na1 N1 C10 177.8(4) . . . . ?
O1 Na1 C1 Na2 62.7(3) . . . . ?
O1 Na1 C1 C2 36.5(11) . . . . ?
O1 Na1 C1 C7 -169.4(5) . . . . ?
O1 Na1 C47 Na2 -33.0(3) . . . 2_655 ?
O1 Na1 C47 C48 159.0(4) . . . . ?
O1 Na1 C47 O3 -64.9(5) . . . . ?
O1 Na1 C47 C53 28.8(6) . . . . ?
O1 Na2 O2 Na1 -4.96(13) . . . . ?
O1 Na2 O2 Na3 -98.7(2) . . . . ?
O1 Na2 O2 C24 118.7(3) . . . . ?
O1 Na2 C24 O2 -62.3(3) . . . . ?
O1 Na2 C24 C30 -148.3(6) . . . . ?
O1 Na2 C24 C25 86.0(3) . . . . ?
O1 Na2 C1 Na1 -44.3(3) . . . . ?
O1 Na2 C1 C2 127.2(5) . . . . ?
O1 Na2 C1 C7 -108.5(5) . . . . ?
O1 Na2 C25 C24 -97.6(3) . . . . ?
O1 Na2 C25 C26 142.2(8) . . . . ?
O1 Na3 O2 Na1 -85.06(16) 2_655 . . . ?
O1 Na3 O2 Na2 9.3(3) 2_655 . . . ?
O1 Na3 O2 C24 147.2(3) 2_655 . . . ?
O1 Na3 O3 Na1 108.94(15) 2_655 . . . ?
O1 Na3 O3 Na2 -0.52(14) 2_655 . . 2_655 ?
O1 Na3 O3 C47 -129.1(4) 2_655 . . . ?
O1 Na3 N4 C34 -143.6(4) 2_655 . . . ?
O1 Na3 N4 C35 40.2(5) 2_655 . . . ?
O1 Na3 N3 C30 -98.4(4) 2_655 . . . ?
O1 Na3 N3 C33 83.3(5) 2_655 . . . ?
O1 C1 C2 C3 -177.5(5) . . . . ?
O1 C1 C7 N1 -2.3(7) . . . . ?
O1 C1 C7 C6 178.8(4) . . . . ?
C30 C24 C25 Na2 -149.3(4) . . . . ?
C30 C24 C25 C26 1.1(7) . . . . ?
C30 N3 C33 C32 1.7(8) . . . . ?
C30 N3 C33 C34 -177.7(5) . . . . ?
C24 Na2 O2 Na1 -123.7(3) . . . . ?
C24 Na2 O2 Na3 142.6(4) . . . . ?
C24 Na2 O1 Na1 28.12(15) . . . . ?
C24 Na2 O1 Na3 143.45(14) . . . 2_655 ?
C24 Na2 O1 C1 -89.6(3) . . . . ?
C24 Na2 C1 Na1 49.97(13) . . . . ?
C24 Na2 C1 O1 94.3(3) . . . . ?
C24 Na2 C1 C2 -138.5(3) . . . . ?
C24 Na2 C1 C7 -14.2(4) . . . . ?
C24 Na2 C25 C26 -120.2(9) . . . . ?
C24 C30 N3 Na3 1.1(6) . . . . ?
C24 C30 N3 C33 179.5(5) . . . . ?
C24 C30 C29 C31 178.6(5) . . . . ?
C24 C30 C29 C27 -1.9(7) . . . . ?
N1 Na1 Na2 Na1 162.17(13) . . . 2_655 ?
N1 Na1 Na2 Na3 104.67(12) . . . 2_655 ?
N1 Na1 Na2 O2 -109.91(17) . . . . ?
N1 Na1 Na2 O3 133.43(16) . . . 2_655 ?
N1 Na1 Na2 O1 62.79(16) . . . . ?
N1 Na1 Na2 C24 -85.15(16) . . . . ?
N1 Na1 Na2 C1 34.97(16) . . . . ?
N1 Na1 Na2 N5 96(4) . . . 2_655 ?
N1 Na1 Na2 C47 131.43(18) . . . 2_655 ?
N1 Na1 Na2 C25 -57.79(16) . . . . ?
N1 Na1 Na3 Na1 126.9(2) . . . 2_655 ?
N1 Na1 Na3 Na2 -177.6(2) . . . 2_655 ?
N1 Na1 Na3 O2 43.3(2) . . . . ?
N1 Na1 Na3 O3 -134.4(3) . . . . ?
N1 Na1 Na3 O1 150.9(2) . . . 2_655 ?
N1 Na1 Na3 N4 -56.2(3) . . . . ?
N1 Na1 Na3 N3 0.0(2) . . . . ?
N1 Na1 O2 Na2 76.26(16) . . . . ?
N1 Na1 O2 Na3 -154.97(14) . . . . ?
N1 Na1 O2 C24 -30.5(4) . . . . ?
N1 Na1 O3 Na2 -144.4(3) . . . 2_655 ?
N1 Na1 O3 Na3 120.9(3) . . . . ?
N1 Na1 O3 C47 -12.0(5) . . . . ?
N1 Na1 O1 Na2 -110.60(15) . . . . ?
N1 Na1 O1 Na3 159.6(2) . . . 2_655 ?
N1 Na1 O1 C1 -11.5(3) . . . . ?
N1 Na1 C1 Na2 -131.68(19) . . . . ?
N1 Na1 C1 O1 165.7(4) . . . . ?
N1 Na1 C1 C2 -157.9(12) . . . . ?
N1 Na1 C1 C7 -3.7(3) . . . . ?
N1 Na1 C47 Na2 -155.63(16) . . . 2_655 ?
N1 Na1 C47 C48 36.4(4) . . . . ?
N1 Na1 C47 O3 172.5(3) . . . . ?
N1 Na1 C47 C53 -93.8(5) . . . . ?
N1 C10 C11 N2 -171.2(5) . . . . ?
C1 Na1 Na2 Na1 127.20(14) . . . 2_655 ?
C1 Na1 Na2 Na3 69.70(13) . . . 2_655 ?
C1 Na1 Na2 O2 -144.88(18) . . . . ?
C1 Na1 Na2 O3 98.46(17) . . . 2_655 ?
C1 Na1 Na2 O1 27.82(16) . . . . ?
C1 Na1 Na2 C24 -120.12(17) . . . . ?
C1 Na1 Na2 N5 61(4) . . . 2_655 ?
C1 Na1 Na2 C47 96.5(2) . . . 2_655 ?
C1 Na1 Na2 C25 -92.76(17) . . . . ?
C1 Na1 Na3 Na1 50.83(15) . . . 2_655 ?
C1 Na1 Na3 Na2 106.34(16) . . . 2_655 ?
C1 Na1 Na3 O2 -32.75(19) . . . . ?
C1 Na1 Na3 O3 149.6(2) . . . . ?
C1 Na1 Na3 O1 74.89(19) . . . 2_655 ?
C1 Na1 Na3 N4 -132.2(2) . . . . ?
C1 Na1 Na3 N3 -76.05(19) . . . . ?
C1 Na1 O2 Na2 27.41(14) . . . . ?
C1 Na1 O2 Na3 156.18(14) . . . . ?
C1 Na1 O2 C24 -79.4(4) . . . . ?
C1 Na1 O3 Na2 5.0(5) . . . 2_655 ?
C1 Na1 O3 Na3 -89.7(4) . . . . ?
C1 Na1 O3 C47 137.4(4) . . . . ?
C1 Na1 O1 Na2 -99.1(4) . . . . ?
C1 Na1 O1 Na3 171.1(4) . . . 2_655 ?
C1 Na1 N1 C7 4.2(3) . . . . ?
C1 Na1 N1 C10 172.1(5) . . . . ?
C1 Na1 C47 Na2 -81.4(6) . . . 2_655 ?
C1 Na1 C47 C48 110.7(6) . . . . ?
C1 Na1 C47 O3 -113.2(6) . . . . ?
C1 Na1 C47 C53 -19.5(9) . . . . ?
C1 Na2 O2 Na1 -29.84(15) . . . . ?
C1 Na2 O2 Na3 -123.6(2) . . . . ?
C1 Na2 O2 C24 93.9(3) . . . . ?
C1 Na2 O1 Na1 117.8(3) . . . . ?
C1 Na2 O1 Na3 -126.9(3) . . . 2_655 ?
C1 Na2 C24 O2 -89.5(3) . . . . ?
C1 Na2 C24 C30 -175.5(6) . . . . ?
C1 Na2 C24 C25 58.8(3) . . . . ?
C1 Na2 C25 C24 -121.4(3) . . . . ?
C1 Na2 C25 C26 118.4(8) . . . . ?
C1 C2 C3 C4 -2.3(9) . . . . ?
C2 C1 C7 N1 176.5(5) . . . . ?
C2 C1 C7 C6 -2.4(7) . . . . ?
C31 C32 C33 N3 -2.8(9) . . . . ?
C31 C32 C33 C34 176.5(5) . . . . ?
N4 Na3 O2 Na1 135.40(18) . . . . ?
N4 Na3 O2 Na2 -130.2(2) . . . . ?
N4 Na3 O2 C24 7.6(4) . . . . ?
N4 Na3 O3 Na1 -142.21(15) . . . . ?
N4 Na3 O3 Na2 108.33(17) . . . 2_655 ?
N4 Na3 O3 C47 -20.3(4) . . . . ?
N4 Na3 N3 C30 178.4(4) . . . . ?
N4 Na3 N3 C33 0.1(4) . . . . ?
N4 C34 C33 C32 179.1(6) . . . . ?
N4 C34 C33 N3 -1.5(8) . . . . ?
N5 Na2 O2 Na1 178.84(18) 2_655 . . . ?
N5 Na2 O2 Na3 85.1(3) 2_655 . . . ?
N5 Na2 O2 C24 -57.5(4) 2_655 . . . ?
N5 Na2 O1 Na1 -178.60(18) 2_655 . . . ?
N5 Na2 O1 Na3 -63.3(2) 2_655 . . 2_655 ?
N5 Na2 O1 C1 63.6(4) 2_655 . . . ?
N5 Na2 C24 O2 139.0(3) 2_655 . . . ?
N5 Na2 C24 C30 53.0(6) 2_655 . . . ?
N5 Na2 C24 C25 -72.7(3) 2_655 . . . ?
N5 Na2 C1 Na1 -178.21(14) 2_655 . . . ?
N5 Na2 C1 O1 -133.9(3) 2_655 . . . ?
N5 Na2 C1 C2 -6.6(4) 2_655 . . . ?
N5 Na2 C1 C7 117.6(4) 2_655 . . . ?
N5 Na2 C25 C24 119.2(3) 2_655 . . . ?
N5 Na2 C25 C26 -1.0(8) 2_655 . . . ?
N5 C53 C47 Na1 -58.5(6) . . . . ?
N5 C53 C47 Na2 0.4(4) . . . 2_655 ?
N5 C53 C47 C48 179.0(5) . . . . ?
N5 C53 C47 O3 -2.4(7) . . . . ?
N5 C53 C52 C54 0.1(8) . . . . ?
N5 C53 C52 C50 179.5(5) . . . . ?
C55 C54 C52 C53 -0.1(9) . . . . ?
C55 C54 C52 C50 -179.4(6) . . . . ?
C32 C31 C29 C30 2.4(8) . . . . ?
C32 C31 C29 C27 -177.0(5) . . . . ?
C6 C4 C3 C2 -0.7(9) . . . . ?
C6 C8 C9 C10 1.5(9) . . . . ?
C4 C6 C8 C9 177.6(6) . . . . ?
C4 C6 C7 N1 -179.2(5) . . . . ?
C4 C6 C7 C1 -0.4(8) . . . . ?
N3 Na3 O2 Na1 133.32(16) . . . . ?
N3 Na3 O2 Na2 -132.3(2) . . . . ?
N3 Na3 O2 C24 5.6(3) . . . . ?
N3 Na3 O3 Na1 -61.0(2) . . . . ?
N3 Na3 O3 Na2 -170.42(16) . . . 2_655 ?
N3 Na3 O3 C47 61.0(4) . . . . ?
N3 Na3 N4 C34 -0.8(4) . . . . ?
N3 Na3 N4 C35 -177.0(5) . . . . ?
N3 C30 C24 Na2 67.1(7) . . . . ?
N3 C30 C24 O2 4.1(7) . . . . ?
N3 C30 C24 C25 -177.1(5) . . . . ?
N3 C30 C29 C31 -3.6(7) . . . . ?
N3 C30 C29 C27 175.9(5) . . . . ?
C49 C48 C47 Na1 -142.2(5) . . . . ?
C49 C48 C47 Na2 177.4(9) . . . 2_655 ?
C49 C48 C47 O3 -176.8(5) . . . . ?
C49 C48 C47 C53 1.9(8) . . . . ?
C49 C50 C52 C54 -179.4(6) . . . . ?
C49 C50 C52 C53 1.3(9) . . . . ?
C34 N4 C35 C40 92.5(7) . . . . ?
C34 N4 C35 C36 -93.3(6) . . . . ?
C53 N5 C56 C55 0.7(7) . . . . ?
C53 N5 C56 C57 -178.9(4) . . . . ?
C8 C6 C4 C3 -175.6(5) . . . . ?
C8 C6 C4 C5 6.8(9) . . . . ?
C8 C6 C7 N1 -1.5(7) . . . . ?
C8 C6 C7 C1 177.3(5) . . . . ?
C8 C9 C10 N1 -1.5(8) . . . . ?
C8 C9 C10 C11 -179.8(5) . . . . ?
C58 N6 C57 C56 177.1(5) . . . . ?
C58 C59 C60 C61 -0.1(8) . . . . ?
C58 C59 C67 C68 -85.4(7) . . . . ?
C58 C59 C67 C69 149.8(5) . . . . ?
N6 C58 C59 C60 175.3(5) . . . . ?
N6 C58 C59 C67 -7.4(7) . . . . ?
N6 C58 C63 C64 -2.2(8) . . . . ?
N6 C58 C63 C62 -175.9(5) . . . . ?
N6 C57 C56 N5 177.4(5) . . . . ?
N6 C57 C56 C55 -2.2(8) . . . . ?
N2 C12 C13 C14 173.3(5) . . . . ?
N2 C12 C13 C21 -6.9(8) . . . . ?
C59 C58 N6 C57 111.3(6) . . . . ?
C59 C58 C63 C64 171.4(5) . . . . ?
C59 C58 C63 C62 -2.4(8) . . . . ?
C59 C60 C61 C62 -0.6(9) . . . . ?
C9 C10 C11 N2 7.3(8) . . . . ?
C47 Na1 Na2 Na1 -37.52(17) . . . 2_655 ?
C47 Na1 Na2 Na3 -95.03(19) . . . 2_655 ?
C47 Na1 Na2 O2 50.4(2) . . . . ?
C47 Na1 Na2 O3 -66.3(2) . . . 2_655 ?
C47 Na1 Na2 O1 -136.9(2) . . . . ?
C47 Na1 Na2 C24 75.2(2) . . . . ?
C47 Na1 Na2 C1 -164.7(2) . . . . ?
C47 Na1 Na2 N5 -103(4) . . . 2_655 ?
C47 Na1 Na2 C47 -68.3(3) . . . 2_655 ?
C47 Na1 Na2 C25 102.5(2) . . . . ?
C47 Na1 Na3 Na1 -117.93(13) . . . 2_655 ?
C47 Na1 Na3 Na2 -62.42(12) . . . 2_655 ?
C47 Na1 Na3 O2 158.49(17) . . . . ?
C47 Na1 Na3 O3 -19.16(16) . . . . ?
C47 Na1 Na3 O1 -93.87(16) . . . 2_655 ?
C47 Na1 Na3 N4 59.1(2) . . . . ?
C47 Na1 Na3 N3 115.19(16) . . . . ?
C47 Na1 O2 Na2 -148.23(14) . . . . ?
C47 Na1 O2 Na3 -19.46(15) . . . . ?
C47 Na1 O2 C24 105.0(4) . . . . ?
C47 Na1 O3 Na2 -132.4(4) . . . 2_655 ?
C47 Na1 O3 Na3 132.9(4) . . . . ?
C47 Na1 O1 Na2 114.3(3) . . . . ?
C47 Na1 O1 Na3 24.5(4) . . . 2_655 ?
C47 Na1 O1 C1 -146.6(4) . . . . ?
C47 Na1 N1 C7 163.7(3) . . . . ?
C47 Na1 N1 C10 -28.3(5) . . . . ?
C47 Na1 C1 Na2 141.2(5) . . . . ?
C47 Na1 C1 O1 78.6(7) . . . . ?
C47 Na1 C1 C2 115.0(12) . . . . ?
C47 Na1 C1 C7 -90.8(6) . . . . ?
C47 Na2 O2 Na1 102.5(2) 2_655 . . . ?
C47 Na2 O2 Na3 8.7(3) 2_655 . . . ?
C47 Na2 O2 C24 -133.8(3) 2_655 . . . ?
C47 Na2 O1 Na1 -130.63(14) 2_655 . . . ?
C47 Na2 O1 Na3 -15.29(16) 2_655 . . 2_655 ?
C47 Na2 O1 C1 111.6(3) 2_655 . . . ?
C47 Na2 C24 O2 76.0(4) 2_655 . . . ?
C47 Na2 C24 C30 -10.1(7) 2_655 . . . ?
C47 Na2 C24 C25 -135.8(3) 2_655 . . . ?
C47 Na2 C1 Na1 -121.77(14) 2_655 . . . ?
C47 Na2 C1 O1 -77.4(3) 2_655 . . . ?
C47 Na2 C1 C2 49.8(4) 2_655 . . . ?
C47 Na2 C1 C7 174.1(4) 2_655 . . . ?
C47 Na2 C25 C24 98.5(5) 2_655 . . . ?
C47 Na2 C25 C26 -21.7(11) 2_655 . . . ?
C47 C48 C49 C50 -1.5(10) . . . . ?
C47 C53 C52 C54 179.9(5) . . . . ?
C47 C53 C52 C50 -0.8(8) . . . . ?
C60 C59 C67 C68 91.7(7) . . . . ?
C60 C59 C67 C69 -33.1(8) . . . . ?
C27 C26 C25 Na2 105.6(8) . . . . ?
C27 C26 C25 C24 -2.2(9) . . . . ?
C36 C37 C38 C39 0.5(10) . . . . ?
C56 N5 C53 C47 179.8(4) . . . . ?
C56 N5 C53 C52 -0.4(7) . . . . ?
C29 C30 C24 Na2 -115.0(6) . . . . ?
C29 C30 C24 O2 -178.0(4) . . . . ?
C29 C30 C24 C25 0.8(7) . . . . ?
C29 C30 N3 Na3 -176.8(4) . . . . ?
C29 C30 N3 C33 1.6(7) . . . . ?
C29 C31 C32 C33 0.5(9) . . . . ?
C29 C27 C26 C25 1.1(8) . . . . ?
C35 N4 C34 C33 178.2(5) . . . . ?
C35 C36 C44 C45 98.9(8) . . . . ?
C35 C36 C44 C46 -135.1(6) . . . . ?
C17 C12 C13 C14 -0.4(8) . . . . ?
C17 C12 C13 C21 179.4(6) . . . . ?
C7 N1 C10 C9 -0.1(7) . . . . ?
C7 N1 C10 C11 178.3(4) . . . . ?
C7 C1 C2 C3 3.7(8) . . . . ?
C7 C6 C4 C3 1.9(8) . . . . ?
C7 C6 C4 C5 -175.7(5) . . . . ?
C7 C6 C8 C9 -0.1(8) . . . . ?
C10 N1 C7 C1 -177.2(4) . . . . ?
C10 N1 C7 C6 1.6(7) . . . . ?
C11 N2 C12 C17 -88.7(7) . . . . ?
C11 N2 C12 C13 97.5(6) . . . . ?
C26 C27 C29 C30 0.9(8) . . . . ?
C26 C27 C29 C31 -179.6(5) . . . . ?
C52 C54 C55 C56 0.3(9) . . . . ?
C52 C53 C47 Na1 121.8(5) . . . . ?
C52 C53 C47 Na2 -179.4(5) . . . 2_655 ?
C52 C53 C47 C48 -0.8(7) . . . . ?
C52 C53 C47 O3 177.8(5) . . . . ?
C25 Na2 O2 Na1 -105.69(19) . . . . ?
C25 Na2 O2 Na3 160.6(3) . . . . ?
C25 Na2 O2 C24 18.0(3) . . . . ?
C25 Na2 O1 Na1 55.48(15) . . . . ?
C25 Na2 O1 Na3 170.81(14) . . . 2_655 ?
C25 Na2 O1 C1 -62.3(3) . . . . ?
C25 Na2 C24 O2 -148.2(5) . . . . ?
C25 Na2 C24 C30 125.7(7) . . . . ?
C25 Na2 C1 Na1 73.21(13) . . . . ?
C25 Na2 C1 O1 117.5(3) . . . . ?
C25 Na2 C1 C2 -115.2(3) . . . . ?
C25 Na2 C1 C7 9.0(4) . . . . ?
C42 C41 C40 C39 -33.8(9) . . . . ?
C42 C41 C40 C35 146.6(6) . . . . ?
C61 C62 C63 C64 -172.2(6) . . . . ?
C61 C62 C63 C58 1.7(8) . . . . ?
C63 C58 N6 C57 -74.8(7) . . . . ?
C63 C58 C59 C60 1.6(8) . . . . ?
C63 C58 C59 C67 178.9(5) . . . . ?
C63 C62 C61 C60 -0.2(9) . . . . ?
C51 C50 C52 C54 -0.4(10) . . . . ?
C51 C50 C52 C53 -179.7(6) . . . . ?
C12 N2 C11 C10 179.7(5) . . . . ?
C12 C17 C18 C20 148.8(6) . . . . ?
C12 C17 C18 C19 -86.5(8) . . . . ?
C12 C17 C16 C15 0.0(9) . . . . ?
C28 C27 C29 C30 -177.3(5) . . . . ?
C28 C27 C29 C31 2.2(9) . . . . ?
C28 C27 C26 C25 179.3(5) . . . . ?
C5 C4 C3 C2 176.9(5) . . . . ?
C44 C36 C35 C40 175.0(5) . . . . ?
C44 C36 C35 N4 1.1(8) . . . . ?
C18 C17 C12 N2 10.3(8) . . . . ?
C18 C17 C12 C13 -176.2(5) . . . . ?
C18 C17 C16 C15 177.1(6) . . . . ?
C16 C15 C14 C13 2.2(10) . . . . ?
C16 C17 C12 N2 -172.6(5) . . . . ?
C16 C17 C12 C13 1.0(8) . . . . ?
C16 C17 C18 C20 -28.3(9) . . . . ?
C16 C17 C18 C19 96.4(8) . . . . ?
C67 C59 C60 C61 -177.3(5) . . . . ?
C43 C41 C40 C39 91.2(7) . . . . ?
C43 C41 C40 C35 -88.4(7) . . . . ?
C102 C103 C104 C105 -1.8(17) . . . . ?
C103 C102 C101 C100 -178.0(10) . . . . ?
C103 C102 C101 C106 0.9(14) . . . . ?
C103 C104 C105 C106 1.8(19) . . . . ?
C105 C106 C101 C100 178.0(10) . . . . ?
C105 C106 C101 C102 -1.0(15) . . . . ?
C101 C106 C105 C104 -0.3(18) . . . . ?
C101 C102 C103 C104 0.5(16) . . . . ?

_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_C7
_database_code_depnum_ccdc_archive 'CCDC 1482018'
_audit_update_record             
;
2016-05-26 deposited with the CCDC.
2016-07-18 downloaded from the CCDC.
;
_audit_creation_date             2016-03-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C160 H156 N16 Na4 O8'
_chemical_formula_sum            'C160 H156 N16 Na4 O8'
_chemical_formula_weight         2522.96
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.0814(14)
_cell_length_b                   19.4781(16)
_cell_length_c                   25.689(2)
_cell_angle_alpha                70.678(3)
_cell_angle_beta                 89.763(4)
_cell_angle_gamma                79.664(4)
_cell_volume                     7457.0(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17756
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4787
_cell_measurement_theta_min      1.1281
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7390
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2672
_exptl_crystal_size_max          0.327
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.037
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_av_unetI/netI     0.0784
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            59409
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.199
_diffrn_reflns_theta_max         25.199
_diffrn_reflns_theta_min         1.545
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 7.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 45.0272
	          2theta: -20.1580
scan:
	Number of images: 270
	           Slice: -110.0000 - 25.0000
	     Image width: 0.5000
	        Exp time: 7.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 270.0000
	             XTD: 45.0272
	          2theta: -20.1580
scan:
	Number of images: 186
	           Slice: -109.2500 - -16.2500
	     Image width: 0.5000
	        Exp time: 7.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 45.0272
	          2theta: -20.1580
;
_diffrn_measurement_device       
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details 
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                21759
_reflns_number_total             26701
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1725
_refine_ls_number_reflns         26701
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1065
_refine_ls_R_factor_gt           0.0898
_refine_ls_restrained_S_all      1.130
_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)+(0.1140P)²+3.9114P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2424
_refine_ls_wR_factor_ref         0.2578
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Riding coordinates:
 O1(H1), O4(H4), O8(H8), O5(H5)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C11(H11), C14(H14), C16(H16), C22(H22),
 C23(H23), C26(H26), C27(H27), C31(H31), C34(H34), C36(H36), C42(H42), C43(H43),
  C46(H46), C47(H47), C51(H51), C54(H54), C56(H56), C62(H62), C63(H63),
 C66(H66), C67(H67), C71(H71), C74(H74), C76(H76), C82(H82), C83(H83), C86(H86),
  C87(H87), C91(H91), C94(H94), C96(H96), C102(H102), C103(H103), C106(H106),
 C107(H107), C111(H111), C114(H114), C116(H116), C122(H122), C123(H123),
 C126(H126), C127(H127), C131(H131), C134(H134), C136(H136), C142(H142),
 C143(H143), C146(H146), C147(H147), C151(H151), C154(H154), C156(H156)
2.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C30(H30A,H30B,H30C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,
 H40B,H40C), C50(H50A,H50B,H50C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C),
 C60(H60A,H60B,H60C), C70(H70A,H70B,H70C), C78(H78A,H78B,H78C), C79(H79A,H79B,
 H79C), C80(H80A,H80B,H80C), C90(H90A,H90B,H90C), C98(H98A,H98B,H98C), C99(H99A,
 H99B,H99C), C100(H10D,H10E,H10F), C110(H11A,H11B,H11C), C118(H11D,H11E,H11F),
 C119(H11G,H11H,H11I), C120(H12A,H12B,H12C), C130(H13A,H13B,H13C), C138(H13D,
 H13E,H13F), C139(H13G,H13H,H13I), C140(H14A,H14B,H14C), C150(H15A,H15B,H15C),
 C158(H15D,H15E,H15F), C159(H15G,H15H,H15I), C160(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.45508(8) 0.66443(7) 0.84665(5) 0.0443(3) Uani 1 1 d . . . . .
Na2 Na 0.34551(8) 0.60396(6) 0.75662(5) 0.0393(3) Uani 1 1 d . . . . .
Na3 Na 0.18442(9) 0.71727(7) 0.84747(6) 0.0510(3) Uani 1 1 d . . . . .
Na4 Na 0.32365(8) 0.85720(7) 0.75782(5) 0.0416(3) Uani 1 1 d . . . . .
O1 O 0.40546(14) 0.73050(12) 0.90114(9) 0.0442(5) Uani 1 1 d . . . . .
H1 H 0.3639 0.7636 0.8967 0.066 Uiso 1 1 d R . . . .
O2 O 0.38912(13) 0.57072(11) 0.85271(9) 0.0404(5) Uani 1 1 d . . . . .
O3 O 0.22155(14) 0.67874(12) 0.76470(9) 0.0425(5) Uani 1 1 d . . . . .
O4 O 0.42225(15) 0.69526(12) 0.71439(9) 0.0453(5) Uani 1 1 d . . . . .
H4 H 0.4548 0.7101 0.7309 0.068 Uiso 1 1 d R . . . .
O6 O 0.27085(14) 0.80384(11) 0.84712(9) 0.0423(5) Uani 1 1 d . . . . .
O7 O 0.44984(14) 0.77307(12) 0.77200(9) 0.0416(5) Uani 1 1 d . . . . .
O8 O 0.23946(15) 0.80717(12) 0.71150(9) 0.0469(5) Uani 1 1 d . . . . .
H8 H 0.2206 0.7687 0.7208 0.070 Uiso 1 1 d R . . . .
N1 N 0.56873(16) 0.66122(14) 0.91087(10) 0.0388(6) Uani 1 1 d . . . . .
N2 N 0.74244(17) 0.52397(16) 0.90623(12) 0.0484(7) Uani 1 1 d . . . . .
N3 N 0.48330(16) 0.50782(14) 0.78697(10) 0.0364(6) Uani 1 1 d . . . . .
N4 N 0.5735(2) 0.50516(18) 0.66201(12) 0.0571(8) Uani 1 1 d . . . . .
N5 N 0.23031(17) 0.53026(14) 0.77681(11) 0.0395(6) Uani 1 1 d . . . . .
N6 N 0.3246(2) 0.34312(16) 0.79939(14) 0.0544(8) Uani 1 1 d . . . . .
N7 N 0.32932(17) 0.65731(14) 0.64365(11) 0.0417(6) Uani 1 1 d . . . . .
N8 N 0.1691(2) 0.58013(19) 0.60196(13) 0.0601(8) Uani 1 1 d . . . . .
N9 N 0.08459(17) 0.63877(16) 0.89271(11) 0.0464(7) Uani 1 1 d . . . . .
N10 N 0.01925(19) 0.78870(17) 0.86463(14) 0.0555(8) Uani 1 1 d . . . . .
N11 N 0.20002(16) 0.94377(14) 0.77924(11) 0.0392(6) Uani 1 1 d . . . . .
N12 N 0.1387(2) 1.08746(17) 0.65047(13) 0.0571(8) Uani 1 1 d . . . . .
N13 N 0.45652(17) 0.90742(14) 0.78559(10) 0.0402(6) Uani 1 1 d . . . . .
N14 N 0.3852(2) 1.07010(19) 0.81859(17) 0.0708(10) Uani 1 1 d . . . . .
N15 N 0.32427(17) 0.90816(14) 0.64625(11) 0.0403(6) Uani 1 1 d . . . . .
N16 N 0.4900(2) 1.00900(18) 0.61216(12) 0.0569(8) Uani 1 1 d . . . . .
C1 C 0.4645(2) 0.76620(17) 0.91182(12) 0.0398(7) Uani 1 1 d . . . . .
C2 C 0.4473(2) 0.83434(18) 0.91772(14) 0.0469(8) Uani 1 1 d . . . . .
H2 H 0.3913 0.8586 0.9147 0.056 Uiso 1 1 calc R . . . .
C3 C 0.5116(2) 0.86891(19) 0.92814(14) 0.0519(9) Uani 1 1 d . . . . .
H3 H 0.4972 0.9161 0.9306 0.062 Uiso 1 1 calc R . . . .
C4 C 0.5951(2) 0.8351(2) 0.93483(14) 0.0510(9) Uani 1 1 d . . . . .
C5 C 0.6157(2) 0.76241(19) 0.93175(13) 0.0443(8) Uani 1 1 d . . . . .
C6 C 0.6987(2) 0.7195(2) 0.94291(15) 0.0530(9) Uani 1 1 d . . . . .
H6 H 0.7426 0.7383 0.9534 0.064 Uiso 1 1 calc R . . . .
C7 C 0.7141(2) 0.6506(2) 0.93831(15) 0.0504(8) Uani 1 1 d . . . . .
H7 H 0.7678 0.6212 0.9471 0.061 Uiso 1 1 calc R . . . .
C8 C 0.6477(2) 0.62472(19) 0.92010(13) 0.0442(8) Uani 1 1 d . . . . .
C9 C 0.5512(2) 0.72839(17) 0.91852(12) 0.0403(7) Uani 1 1 d . . . . .
C10 C 0.6641(3) 0.8748(2) 0.94398(18) 0.0684(11) Uani 1 1 d . . . . .
H10A H 0.6936 0.8477 0.9792 0.103 Uiso 1 1 calc GR . . . .
H10B H 0.6390 0.9238 0.9431 0.103 Uiso 1 1 calc GR . . . .
H10C H 0.7033 0.8780 0.9153 0.103 Uiso 1 1 calc GR . . . .
C11 C 0.6664(2) 0.55586(19) 0.90665(14) 0.0457(8) Uani 1 1 d . . . . .
H11 H 0.6221 0.5356 0.8984 0.055 Uiso 1 1 calc R . . . .
C12 C 0.7621(2) 0.4614(2) 0.88811(15) 0.0465(8) Uani 1 1 d . . . . .
C13 C 0.7995(2) 0.3935(2) 0.92729(16) 0.0524(9) Uani 1 1 d . . . . .
C14 C 0.8277(2) 0.3346(2) 0.9087(2) 0.0633(11) Uani 1 1 d . . . . .
H14 H 0.8535 0.2893 0.9342 0.076 Uiso 1 1 calc R . . . .
C15 C 0.8190(3) 0.3407(3) 0.8539(2) 0.0657(11) Uani 1 1 d . . . . .
C16 C 0.7822(3) 0.4079(3) 0.81705(19) 0.0649(11) Uani 1 1 d . . . . .
H16 H 0.7768 0.4128 0.7799 0.078 Uiso 1 1 calc R . . . .
C17 C 0.7527(2) 0.4690(2) 0.83266(15) 0.0509(9) Uani 1 1 d . . . . .
C18 C 0.8076(3) 0.3852(2) 0.98728(17) 0.0679(11) Uani 1 1 d . . . . .
H18A H 0.8251 0.4280 0.9909 0.102 Uiso 1 1 calc GR . . . .
H18B H 0.8490 0.3418 1.0062 0.102 Uiso 1 1 calc GR . . . .
H18C H 0.7539 0.3804 1.0032 0.102 Uiso 1 1 calc GR . . . .
C19 C 0.8465(4) 0.2733(3) 0.8356(3) 0.105(2) Uani 1 1 d . . . . .
H19A H 0.9047 0.2520 0.8477 0.158 Uiso 1 1 calc GR . . . .
H19B H 0.8403 0.2883 0.7961 0.158 Uiso 1 1 calc GR . . . .
H19C H 0.8118 0.2372 0.8517 0.158 Uiso 1 1 calc GR . . . .
C20 C 0.7092(3) 0.5414(2) 0.79066(16) 0.0635(10) Uani 1 1 d . . . . .
H20A H 0.6494 0.5482 0.7954 0.095 Uiso 1 1 calc GR . . . .
H20B H 0.7196 0.5403 0.7541 0.095 Uiso 1 1 calc GR . . . .
H20C H 0.7311 0.5815 0.7959 0.095 Uiso 1 1 calc GR . . . .
C21 C 0.44355(19) 0.50732(17) 0.87670(13) 0.0377(7) Uani 1 1 d . . . . .
C22 C 0.4570(2) 0.47431(19) 0.93324(13) 0.0427(7) Uani 1 1 d . . . . .
H22 H 0.4275 0.4970 0.9562 0.051 Uiso 1 1 calc R . . . .
C23 C 0.5148(2) 0.40673(19) 0.95702(13) 0.0444(8) Uani 1 1 d . . . . .
H23 H 0.5229 0.3867 0.9953 0.053 Uiso 1 1 calc R . . . .
C24 C 0.55901(19) 0.36999(18) 0.92558(13) 0.0407(7) Uani 1 1 d . . . . .
C25 C 0.54814(19) 0.40218(17) 0.86721(12) 0.0368(7) Uani 1 1 d . . . . .
C26 C 0.5901(2) 0.36995(17) 0.83009(13) 0.0407(7) Uani 1 1 d . . . . .
H26 H 0.6238 0.3230 0.8439 0.049 Uiso 1 1 calc R . . . .
C27 C 0.5821(2) 0.40615(17) 0.77477(14) 0.0417(7) Uani 1 1 d . . . . .
H27 H 0.6109 0.3848 0.7508 0.050 Uiso 1 1 calc R . . . .
C28 C 0.5295(2) 0.47636(17) 0.75428(13) 0.0390(7) Uani 1 1 d . . . . .
C29 C 0.49224(18) 0.47190(16) 0.84258(12) 0.0346(6) Uani 1 1 d . . . . .
C30 C 0.6180(2) 0.2967(2) 0.95247(14) 0.0510(9) Uani 1 1 d . . . . .
H30A H 0.5953 0.2579 0.9457 0.077 Uiso 1 1 calc GR . . . .
H30B H 0.6238 0.2869 0.9916 0.077 Uiso 1 1 calc GR . . . .
H30C H 0.6725 0.2986 0.9373 0.077 Uiso 1 1 calc GR . . . .
C31 C 0.5240(2) 0.52249(18) 0.69575(13) 0.0436(7) Uani 1 1 d . . . . .
H31 H 0.4831 0.5655 0.6833 0.052 Uiso 1 1 calc R . . . .
C32 C 0.5665(2) 0.5541(2) 0.60594(14) 0.0542(9) Uani 1 1 d . . . . .
C33 C 0.6245(3) 0.6012(3) 0.58867(17) 0.0774(13) Uani 1 1 d . . . . .
C34 C 0.6228(3) 0.6430(3) 0.53284(19) 0.0799(13) Uani 1 1 d . . . . .
H34 H 0.6601 0.6757 0.5212 0.096 Uiso 1 1 calc R . . . .
C35 C 0.5676(3) 0.6372(2) 0.49442(15) 0.0611(10) Uani 1 1 d . . . . .
C36 C 0.5085(3) 0.5920(2) 0.51254(15) 0.0540(9) Uani 1 1 d . . . . .
H36 H 0.4687 0.5901 0.4872 0.065 Uiso 1 1 calc R . . . .
C37 C 0.5077(2) 0.54909(19) 0.56867(14) 0.0506(9) Uani 1 1 d . . . . .
C38 C 0.6875(4) 0.6071(4) 0.6302(2) 0.120(2) Uani 1 1 d . . . . .
H38A H 0.6578 0.6286 0.6552 0.179 Uiso 1 1 calc GR . . . .
H38B H 0.7262 0.6377 0.6110 0.179 Uiso 1 1 calc GR . . . .
H38C H 0.7185 0.5585 0.6506 0.179 Uiso 1 1 calc GR . . . .
C39 C 0.5711(4) 0.6801(2) 0.43352(17) 0.0778(14) Uani 1 1 d . . . . .
H39A H 0.6088 0.6505 0.4168 0.117 Uiso 1 1 calc GR . . . .
H39B H 0.5912 0.7250 0.4295 0.117 Uiso 1 1 calc GR . . . .
H39C H 0.5155 0.6919 0.4158 0.117 Uiso 1 1 calc GR . . . .
C40 C 0.4427(3) 0.5001(2) 0.58679(17) 0.0647(11) Uani 1 1 d . . . . .
H40A H 0.4708 0.4502 0.6063 0.097 Uiso 1 1 calc GR . . . .
H40B H 0.4107 0.5012 0.5549 0.097 Uiso 1 1 calc GR . . . .
H40C H 0.4051 0.5177 0.6107 0.097 Uiso 1 1 calc GR . . . .
C41 C 0.1514(2) 0.65322(19) 0.76301(13) 0.0425(7) Uani 1 1 d . . . . .
C42 C 0.0717(2) 0.6988(2) 0.75463(15) 0.0518(9) Uani 1 1 d . . . . .
H42 H 0.0682 0.7494 0.7468 0.062 Uiso 1 1 calc R . . . .
C43 C -0.0029(2) 0.6711(3) 0.75758(18) 0.0639(11) Uani 1 1 d . . . . .
H43 H -0.0542 0.7040 0.7526 0.077 Uiso 1 1 calc R . . . .
C44 C -0.0043(2) 0.5979(3) 0.76740(18) 0.0622(10) Uani 1 1 d . . . . .
C45 C 0.0752(2) 0.5491(2) 0.77356(14) 0.0479(8) Uani 1 1 d . . . . .
C46 C 0.0824(2) 0.4727(2) 0.78153(16) 0.0553(9) Uani 1 1 d . . . . .
H46 H 0.0337 0.4528 0.7832 0.066 Uiso 1 1 calc R . . . .
C47 C 0.1590(2) 0.4284(2) 0.78679(15) 0.0523(9) Uani 1 1 d . . . . .
H47 H 0.1632 0.3784 0.7917 0.063 Uiso 1 1 calc R . . . .
C48 C 0.2324(2) 0.45931(18) 0.78463(13) 0.0404(7) Uani 1 1 d . . . . .
C49 C 0.1526(2) 0.57595(19) 0.77097(13) 0.0419(7) Uani 1 1 d . . . . .
C50 C -0.0870(3) 0.5702(3) 0.7732(2) 0.0873(16) Uani 1 1 d . . . . .
H50A H -0.0926 0.5468 0.7462 0.131 Uiso 1 1 calc GR . . . .
H50B H -0.1332 0.6111 0.7675 0.131 Uiso 1 1 calc GR . . . .
H50C H -0.0878 0.5350 0.8096 0.131 Uiso 1 1 calc GR . . . .
C51 C 0.3160(2) 0.41036(18) 0.79493(13) 0.0439(8) Uani 1 1 d . . . . .
H51 H 0.3639 0.4296 0.7982 0.053 Uiso 1 1 calc R . . . .
C52 C 0.4036(2) 0.29266(18) 0.81581(15) 0.0474(8) Uani 1 1 d . . . . .
C53 C 0.4557(3) 0.2757(2) 0.77660(16) 0.0558(9) Uani 1 1 d . . . . .
C54 C 0.5274(3) 0.2199(2) 0.7950(2) 0.0675(11) Uani 1 1 d . . . . .
H54 H 0.5628 0.2086 0.7691 0.081 Uiso 1 1 calc R . . . .
C55 C 0.5478(3) 0.1807(2) 0.8508(2) 0.0693(12) Uani 1 1 d . . . . .
C56 C 0.4943(3) 0.1996(2) 0.88771(18) 0.0661(11) Uani 1 1 d . . . . .
H56 H 0.5070 0.1742 0.9252 0.079 Uiso 1 1 calc R . . . .
C57 C 0.4222(2) 0.2548(2) 0.87193(15) 0.0545(9) Uani 1 1 d . . . . .
C58 C 0.4352(3) 0.3179(3) 0.71576(17) 0.0729(12) Uani 1 1 d . . . . .
H58A H 0.3795 0.3134 0.7056 0.109 Uiso 1 1 calc GR . . . .
H58B H 0.4759 0.2978 0.6946 0.109 Uiso 1 1 calc GR . . . .
H58C H 0.4372 0.3692 0.7084 0.109 Uiso 1 1 calc GR . . . .
C59 C 0.6251(4) 0.1202(3) 0.8687(3) 0.111(2) Uani 1 1 d . . . . .
H59A H 0.6636 0.1331 0.8908 0.167 Uiso 1 1 calc GR . . . .
H59B H 0.6524 0.1144 0.8367 0.167 Uiso 1 1 calc GR . . . .
H59C H 0.6087 0.0746 0.8901 0.167 Uiso 1 1 calc GR . . . .
C60 C 0.3673(3) 0.2733(3) 0.91468(18) 0.0769(13) Uani 1 1 d . . . . .
H60A H 0.3692 0.3228 0.9134 0.115 Uiso 1 1 calc GR . . . .
H60B H 0.3876 0.2392 0.9507 0.115 Uiso 1 1 calc GR . . . .
H60C H 0.3100 0.2697 0.9073 0.115 Uiso 1 1 calc GR . . . .
C61 C 0.4308(2) 0.72577(17) 0.65953(13) 0.0401(7) Uani 1 1 d . . . . .
C62 C 0.4837(2) 0.77535(18) 0.63861(14) 0.0485(8) Uani 1 1 d . . . . .
H62 H 0.5166 0.7875 0.6627 0.058 Uiso 1 1 calc R . . . .
C63 C 0.4886(3) 0.8079(2) 0.58140(16) 0.0581(10) Uani 1 1 d . . . . .
H63 H 0.5255 0.8409 0.5686 0.070 Uiso 1 1 calc R . . . .
C64 C 0.4416(3) 0.7931(2) 0.54384(15) 0.0550(9) Uani 1 1 d . . . . .
C65 C 0.3867(2) 0.74122(18) 0.56387(13) 0.0464(8) Uani 1 1 d . . . . .
C66 C 0.3354(3) 0.7221(2) 0.52908(14) 0.0538(9) Uani 1 1 d . . . . .
H66 H 0.3377 0.7423 0.4910 0.065 Uiso 1 1 calc R . . . .
C67 C 0.2824(3) 0.6745(2) 0.55044(15) 0.0560(9) Uani 1 1 d . . . . .
H67 H 0.2473 0.6628 0.5273 0.067 Uiso 1 1 calc R . . . .
C68 C 0.2812(2) 0.64305(19) 0.60829(14) 0.0473(8) Uani 1 1 d . . . . .
C69 C 0.3816(2) 0.70707(16) 0.62223(13) 0.0419(7) Uani 1 1 d . . . . .
C70 C 0.4459(3) 0.8318(2) 0.48243(16) 0.0724(12) Uani 1 1 d . . . . .
H70A H 0.4599 0.7954 0.4645 0.109 Uiso 1 1 calc GR . . . .
H70B H 0.4885 0.8619 0.4764 0.109 Uiso 1 1 calc GR . . . .
H70C H 0.3920 0.8625 0.4675 0.109 Uiso 1 1 calc GR . . . .
C71 C 0.2221(2) 0.5930(2) 0.63224(14) 0.0493(8) Uani 1 1 d . . . . .
H71 H 0.2237 0.5703 0.6704 0.059 Uiso 1 1 calc R . . . .
C72 C 0.1125(3) 0.5313(3) 0.62657(16) 0.0619(10) Uani 1 1 d . . . . .
C73 C 0.1408(3) 0.4558(3) 0.64223(17) 0.0717(12) Uani 1 1 d . . . . .
C74 C 0.0800(4) 0.4104(3) 0.6621(2) 0.0966(19) Uani 1 1 d . . . . .
H74 H 0.0967 0.3594 0.6717 0.116 Uiso 1 1 calc R . . . .
C75 C -0.0019(5) 0.4388(5) 0.6675(2) 0.113(3) Uani 1 1 d . . . . .
C76 C -0.0254(4) 0.5144(5) 0.6514(3) 0.116(2) Uani 1 1 d . . . . .
H76 H -0.0815 0.5344 0.6546 0.139 Uiso 1 1 calc R . . . .
C77 C 0.0294(3) 0.5617(4) 0.6310(2) 0.0857(15) Uani 1 1 d . . . . .
C78 C 0.2305(3) 0.4228(3) 0.6366(2) 0.0948(17) Uani 1 1 d . . . . .
H78A H 0.2474 0.4475 0.6003 0.142 Uiso 1 1 calc GR . . . .
H78B H 0.2349 0.3711 0.6421 0.142 Uiso 1 1 calc GR . . . .
H78C H 0.2668 0.4288 0.6638 0.142 Uiso 1 1 calc GR . . . .
C79 C -0.0623(6) 0.3854(6) 0.6934(3) 0.183(4) Uani 1 1 d . . . . .
H79A H -0.0517 0.3442 0.6801 0.275 Uiso 1 1 calc GR . . . .
H79B H -0.1199 0.4110 0.6833 0.275 Uiso 1 1 calc GR . . . .
H79C H -0.0532 0.3678 0.7329 0.275 Uiso 1 1 calc GR . . . .
C80 C -0.0004(4) 0.6454(4) 0.6132(3) 0.118(2) Uani 1 1 d . . . . .
H80A H 0.0229 0.6641 0.6389 0.177 Uiso 1 1 calc GR . . . .
H80B H -0.0611 0.6567 0.6123 0.177 Uiso 1 1 calc GR . . . .
H80C H 0.0182 0.6682 0.5770 0.177 Uiso 1 1 calc GR . . . .
C81 C 0.2018(2) 0.54069(18) 0.90572(13) 0.0420(7) Uani 1 1 d . . . . .
C82 C 0.2316(2) 0.46635(18) 0.91877(13) 0.0441(8) Uani 1 1 d . . . . .
H82 H 0.2893 0.4491 0.9185 0.053 Uiso 1 1 calc R . . . .
C83 C 0.1762(2) 0.4158(2) 0.93260(14) 0.0494(8) Uani 1 1 d . . . . .
H83 H 0.1989 0.3657 0.9409 0.059 Uiso 1 1 calc R . . . .
C84 C 0.0912(2) 0.4362(2) 0.93449(14) 0.0500(8) Uani 1 1 d . . . . .
C85 C 0.0568(2) 0.5125(2) 0.92059(14) 0.0500(8) Uani 1 1 d . . . . .
C86 C -0.0302(2) 0.5404(2) 0.91869(17) 0.0600(10) Uani 1 1 d . . . . .
H86 H -0.0688 0.5086 0.9265 0.072 Uiso 1 1 calc R . . . .
C87 C -0.0570(2) 0.6144(2) 0.90522(18) 0.0646(11) Uani 1 1 d . . . . .
H87 H -0.1145 0.6333 0.9047 0.078 Uiso 1 1 calc R . . . .
C88 C 0.0003(2) 0.6629(2) 0.89213(16) 0.0560(9) Uani 1 1 d . . . . .
C89 C 0.1127(2) 0.56506(19) 0.90624(13) 0.0437(7) Uani 1 1 d . . . . .
C90 C 0.0345(3) 0.3789(2) 0.95020(19) 0.0709(12) Uani 1 1 d . . . . .
H90A H 0.0021 0.3841 0.9806 0.106 Uiso 1 1 calc GR . . . .
H90B H 0.0687 0.3301 0.9607 0.106 Uiso 1 1 calc GR . . . .
H90C H -0.0032 0.3862 0.9192 0.106 Uiso 1 1 calc GR . . . .
C91 C -0.0285(2) 0.7420(2) 0.87920(16) 0.0588(10) Uani 1 1 d . . . . .
H91 H -0.0856 0.7592 0.8819 0.071 Uiso 1 1 calc R . . . .
C92 C -0.0192(2) 0.8642(2) 0.85706(17) 0.0581(9) Uani 1 1 d . . . . .
C93 C -0.0500(3) 0.8848(3) 0.9014(2) 0.0742(12) Uani 1 1 d . . . . .
C94 C -0.0877(3) 0.9574(3) 0.8919(2) 0.0850(15) Uani 1 1 d . . . . .
H94 H -0.1108 0.9704 0.9213 0.102 Uiso 1 1 calc R . . . .
C95 C -0.0930(3) 1.0122(3) 0.8405(3) 0.0842(15) Uani 1 1 d . . . . .
C96 C -0.0604(3) 0.9902(2) 0.7972(2) 0.0663(11) Uani 1 1 d . . . . .
H96 H -0.0620 1.0258 0.7624 0.080 Uiso 1 1 calc R . . . .
C97 C -0.0259(2) 0.9178(2) 0.80375(18) 0.0579(10) Uani 1 1 d . . . . .
C98 C -0.0395(4) 0.8305(3) 0.9605(2) 0.0943(16) Uani 1 1 d . . . . .
H98A H -0.0842 0.8025 0.9669 0.141 Uiso 1 1 calc GR . . . .
H98B H -0.0418 0.8575 0.9859 0.141 Uiso 1 1 calc GR . . . .
H98C H 0.0142 0.7974 0.9659 0.141 Uiso 1 1 calc GR . . . .
C99 C -0.1275(4) 1.0931(3) 0.8312(3) 0.123(2) Uani 1 1 d . . . . .
H99A H -0.0925 1.1230 0.8068 0.185 Uiso 1 1 calc GR . . . .
H99B H -0.1277 1.1017 0.8659 0.185 Uiso 1 1 calc GR . . . .
H99C H -0.1843 1.1060 0.8149 0.185 Uiso 1 1 calc GR . . . .
C100 C 0.0066(3) 0.8947(2) 0.75648(18) 0.0685(11) Uani 1 1 d . . . . .
H10D H 0.0656 0.8725 0.7640 0.103 Uiso 1 1 calc GR . . . .
H10E H -0.0003 0.9372 0.7234 0.103 Uiso 1 1 calc GR . . . .
H10F H -0.0244 0.8593 0.7515 0.103 Uiso 1 1 calc GR . . . .
C101 C 0.2282(2) 0.85157(18) 0.86921(13) 0.0404(7) Uani 1 1 d . . . . .
C102 C 0.2169(2) 0.8326(2) 0.92530(14) 0.0500(8) Uani 1 1 d . . . . .
H102 H 0.2387 0.7847 0.9485 0.060 Uiso 1 1 calc R . . . .
C103 C 0.1732(2) 0.8844(2) 0.94783(16) 0.0575(9) Uani 1 1 d . . . . .
H103 H 0.1678 0.8694 0.9858 0.069 Uiso 1 1 calc R . . . .
C104 C 0.1380(2) 0.9560(2) 0.91669(16) 0.0532(9) Uani 1 1 d . . . . .
C105 C 0.1473(2) 0.97734(18) 0.85926(14) 0.0441(8) Uani 1 1 d . . . . .
C106 C 0.1145(2) 1.04945(19) 0.82188(16) 0.0509(9) Uani 1 1 d . . . . .
H106 H 0.0870 1.0855 0.8356 0.061 Uiso 1 1 calc R . . . .
C107 C 0.1221(2) 1.06691(19) 0.76677(16) 0.0525(9) Uani 1 1 d . . . . .
H107 H 0.1000 1.1144 0.7429 0.063 Uiso 1 1 calc R . . . .
C108 C 0.1640(2) 1.01213(17) 0.74583(14) 0.0435(7) Uani 1 1 d . . . . .
C109 C 0.19111(19) 0.92630(17) 0.83444(13) 0.0375(7) Uani 1 1 d . . . . .
C110 C 0.0909(3) 1.0089(3) 0.94351(19) 0.0735(12) Uani 1 1 d . . . . .
H11A H 0.1186 1.0505 0.9370 0.110 Uiso 1 1 calc GR . . . .
H11B H 0.0906 0.9838 0.9826 0.110 Uiso 1 1 calc GR . . . .
H11C H 0.0338 1.0259 0.9279 0.110 Uiso 1 1 calc GR . . . .
C111 C 0.1692(2) 1.02525(19) 0.68664(15) 0.0474(8) Uani 1 1 d . . . . .
H111 H 0.1957 0.9868 0.6750 0.057 Uiso 1 1 calc R . . . .
C112 C 0.1365(2) 1.0958(2) 0.59279(15) 0.0533(9) Uani 1 1 d . . . . .
C113 C 0.1819(3) 1.1461(2) 0.55798(18) 0.0703(12) Uani 1 1 d . . . . .
C114 C 0.1718(3) 1.1614(3) 0.50073(18) 0.0725(12) Uani 1 1 d . . . . .
H114 H 0.2030 1.1936 0.4775 0.087 Uiso 1 1 calc R . . . .
C115 C 0.1178(3) 1.1309(2) 0.47776(17) 0.0650(11) Uani 1 1 d . . . . .
C116 C 0.0748(3) 1.0811(2) 0.51368(16) 0.0601(10) Uani 1 1 d . . . . .
H116 H 0.0381 1.0596 0.4989 0.072 Uiso 1 1 calc R . . . .
C117 C 0.0837(2) 1.0618(2) 0.57080(16) 0.0541(9) Uani 1 1 d . . . . .
C118 C 0.2387(4) 1.1830(3) 0.5824(2) 0.115(2) Uani 1 1 d . . . . .
H11D H 0.2051 1.2134 0.6004 0.172 Uiso 1 1 calc GR . . . .
H11E H 0.2677 1.2133 0.5535 0.172 Uiso 1 1 calc GR . . . .
H11F H 0.2794 1.1458 0.6088 0.172 Uiso 1 1 calc GR . . . .
C119 C 0.1045(3) 1.1508(3) 0.41584(18) 0.0845(15) Uani 1 1 d . . . . .
H11G H 0.1215 1.1072 0.4059 0.127 Uiso 1 1 calc GR . . . .
H11H H 0.1379 1.1870 0.3975 0.127 Uiso 1 1 calc GR . . . .
H11I H 0.0458 1.1708 0.4049 0.127 Uiso 1 1 calc GR . . . .
C120 C 0.0341(3) 1.0079(2) 0.60674(17) 0.0659(11) Uani 1 1 d . . . . .
H12A H 0.0719 0.9629 0.6271 0.099 Uiso 1 1 calc GR . . . .
H12B H -0.0059 0.9975 0.5841 0.099 Uiso 1 1 calc GR . . . .
H12C H 0.0044 1.0289 0.6321 0.099 Uiso 1 1 calc GR . . . .
C121 C 0.5239(2) 0.79313(18) 0.77383(13) 0.0410(7) Uani 1 1 d . . . . .
C122 C 0.5996(2) 0.7480(2) 0.77012(15) 0.0521(9) Uani 1 1 d . . . . .
H122 H 0.5977 0.7033 0.7648 0.063 Uiso 1 1 calc R . . . .
C123 C 0.6783(2) 0.7671(2) 0.77404(16) 0.0585(10) Uani 1 1 d . . . . .
H123 H 0.7267 0.7344 0.7715 0.070 Uiso 1 1 calc R . . . .
C124 C 0.6873(2) 0.8320(2) 0.78144(16) 0.0562(9) Uani 1 1 d . . . . .
C125 C 0.6114(2) 0.8812(2) 0.78480(13) 0.0473(8) Uani 1 1 d . . . . .
C126 C 0.6126(2) 0.9502(2) 0.79177(14) 0.0521(9) Uani 1 1 d . . . . .
H126 H 0.6638 0.9658 0.7926 0.063 Uiso 1 1 calc R . . . .
C127 C 0.5401(2) 0.9934(2) 0.79712(14) 0.0491(8) Uani 1 1 d . . . . .
H127 H 0.5411 1.0383 0.8023 0.059 Uiso 1 1 calc R . . . .
C128 C 0.4623(2) 0.97005(18) 0.79475(13) 0.0432(7) Uani 1 1 d . . . . .
C129 C 0.5303(2) 0.86246(18) 0.78138(12) 0.0407(7) Uani 1 1 d . . . . .
C130 C 0.7725(3) 0.8522(3) 0.7856(2) 0.0774(13) Uani 1 1 d . . . . .
H13A H 0.8162 0.8124 0.7840 0.116 Uiso 1 1 calc GR . . . .
H13B H 0.7792 0.8606 0.8199 0.116 Uiso 1 1 calc GR . . . .
H13C H 0.7763 0.8963 0.7554 0.116 Uiso 1 1 calc GR . . . .
C131 C 0.3832(2) 1.01438(18) 0.80478(14) 0.0477(8) Uani 1 1 d . . . . .
H131 H 0.3316 1.0009 0.8008 0.057 Uiso 1 1 calc R . . . .
C132 C 0.3105(3) 1.1123(2) 0.8304(2) 0.0626(11) Uani 1 1 d . . . . .
C133 C 0.2933(3) 1.1004(2) 0.8857(2) 0.0734(12) Uani 1 1 d . . . . .
C134 C 0.2240(3) 1.1458(3) 0.8976(2) 0.0762(13) Uani 1 1 d . . . . .
H134 H 0.2121 1.1379 0.9344 0.091 Uiso 1 1 calc R . . . .
C135 C 0.1723(3) 1.2019(2) 0.8571(2) 0.0722(12) Uani 1 1 d . . . . .
C136 C 0.1914(3) 1.2128(2) 0.8025(2) 0.0701(12) Uani 1 1 d . . . . .
H136 H 0.1571 1.2504 0.7746 0.084 Uiso 1 1 calc R . . . .
C137 C 0.2600(3) 1.1696(2) 0.7883(2) 0.0646(11) Uani 1 1 d . . . . .
C138 C 0.3484(4) 1.0399(3) 0.9311(2) 0.109(2) Uani 1 1 d . . . . .
H13D H 0.3430 0.9927 0.9288 0.163 Uiso 1 1 calc GR . . . .
H13E H 0.3310 1.0426 0.9662 0.163 Uiso 1 1 calc GR . . . .
H13F H 0.4063 1.0458 0.9271 0.163 Uiso 1 1 calc GR . . . .
C139 C 0.0966(4) 1.2509(3) 0.8710(3) 0.0975(17) Uani 1 1 d . . . . .
H13G H 0.1151 1.2908 0.8788 0.146 Uiso 1 1 calc GR . . . .
H13H H 0.0713 1.2220 0.9027 0.146 Uiso 1 1 calc GR . . . .
H13I H 0.0557 1.2706 0.8401 0.146 Uiso 1 1 calc GR . . . .
C140 C 0.2798(3) 1.1838(3) 0.7292(2) 0.0884(16) Uani 1 1 d . . . . .
H14A H 0.3384 1.1872 0.7251 0.133 Uiso 1 1 calc GR . . . .
H14B H 0.2451 1.2295 0.7065 0.133 Uiso 1 1 calc GR . . . .
H14C H 0.2684 1.1439 0.7179 0.133 Uiso 1 1 calc GR . . . .
C141 C 0.2214(2) 0.82982(17) 0.65640(13) 0.0404(7) Uani 1 1 d . . . . .
C142 C 0.1648(2) 0.80261(19) 0.63213(14) 0.0476(8) Uani 1 1 d . . . . .
H142 H 0.1363 0.7670 0.6542 0.057 Uiso 1 1 calc R . . . .
C143 C 0.1498(2) 0.8279(2) 0.57470(15) 0.0501(8) Uani 1 1 d . . . . .
H143 H 0.1116 0.8080 0.5595 0.060 Uiso 1 1 calc R . . . .
C144 C 0.1888(2) 0.8804(2) 0.54012(14) 0.0488(8) Uani 1 1 d . . . . .
C145 C 0.2477(2) 0.90975(18) 0.56392(13) 0.0429(7) Uani 1 1 d . . . . .
C146 C 0.2927(2) 0.96345(19) 0.53159(14) 0.0502(8) Uani 1 1 d . . . . .
H146 H 0.2815 0.9833 0.4935 0.060 Uiso 1 1 calc R . . . .
C147 C 0.3520(2) 0.98595(19) 0.55589(14) 0.0517(9) Uani 1 1 d . . . . .
H147 H 0.3821 1.0209 0.5347 0.062 Uiso 1 1 calc R . . . .
C148 C 0.3676(2) 0.95583(18) 0.61349(14) 0.0456(8) Uani 1 1 d . . . . .
C149 C 0.2648(2) 0.88444(17) 0.62180(13) 0.0403(7) Uani 1 1 d . . . . .
C150 C 0.1720(3) 0.9045(3) 0.47789(16) 0.0668(11) Uani 1 1 d . . . . .
H15A H 0.1537 0.9573 0.4633 0.100 Uiso 1 1 calc GR . . . .
H15B H 0.1287 0.8809 0.4697 0.100 Uiso 1 1 calc GR . . . .
H15C H 0.2230 0.8906 0.4613 0.100 Uiso 1 1 calc GR . . . .
C151 C 0.4378(2) 0.97238(18) 0.64008(14) 0.0472(8) Uani 1 1 d . . . . .
H151 H 0.4443 0.9556 0.6785 0.057 Uiso 1 1 calc R . . . .
C152 C 0.5614(2) 1.0235(2) 0.63630(14) 0.0524(9) Uani 1 1 d . . . . .
C153 C 0.6409(3) 0.9821(2) 0.63321(16) 0.0620(10) Uani 1 1 d . . . . .
C154 C 0.7120(3) 1.0028(3) 0.64831(19) 0.0767(13) Uani 1 1 d . . . . .
H154 H 0.7651 0.9757 0.6463 0.092 Uiso 1 1 calc R . . . .
C155 C 0.7064(3) 1.0631(3) 0.66640(19) 0.0808(14) Uani 1 1 d . . . . .
C156 C 0.6267(3) 1.1014(3) 0.67085(17) 0.0717(12) Uani 1 1 d . . . . .
H156 H 0.6222 1.1410 0.6840 0.086 Uiso 1 1 calc R . . . .
C157 C 0.5541(3) 1.0823(2) 0.65633(15) 0.0579(10) Uani 1 1 d . . . . .
C158 C 0.6471(3) 0.9180(3) 0.6122(2) 0.0833(14) Uani 1 1 d . . . . .
H15D H 0.6214 0.8801 0.6372 0.125 Uiso 1 1 calc GR . . . .
H15E H 0.7055 0.8984 0.6097 0.125 Uiso 1 1 calc GR . . . .
H15F H 0.6182 0.9346 0.5763 0.125 Uiso 1 1 calc GR . . . .
C159 C 0.7845(4) 1.0878(4) 0.6814(3) 0.132(3) Uani 1 1 d . . . . .
H15G H 0.7833 1.1386 0.6593 0.198 Uiso 1 1 calc GR . . . .
H15H H 0.8344 1.0574 0.6746 0.198 Uiso 1 1 calc GR . . . .
H15I H 0.7854 1.0832 0.7198 0.198 Uiso 1 1 calc GR . . . .
C160 C 0.4677(3) 1.1255(2) 0.66013(18) 0.0695(11) Uani 1 1 d . . . . .
H16A H 0.4383 1.1450 0.6244 0.104 Uiso 1 1 calc GR . . . .
H16B H 0.4740 1.1655 0.6728 0.104 Uiso 1 1 calc GR . . . .
H16C H 0.4360 1.0934 0.6857 0.104 Uiso 1 1 calc GR . . . .
O5 O 0.25069(15) 0.59299(12) 0.89314(10) 0.0470(6) Uani 1 1 d . . . . .
H5 H 0.2957 0.5806 0.8806 0.070 Uiso 1 1 d 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
Na1 Na2 3.5244(17) . ?
Na1 Na4 3.9109(17) . ?
Na1 O1 2.251(3) . ?
Na1 O2 2.233(2) . ?
Na1 O7 2.327(2) . ?
Na1 N1 2.446(3) . ?
Na1 C1 3.010(3) . ?
Na1 C9 3.096(3) . ?
Na1 C21 2.939(3) . ?
Na1 C121 2.980(3) . ?
Na2 O2 2.408(2) . ?
Na2 O3 2.301(2) . ?
Na2 O4 2.316(2) . ?
Na2 N3 2.566(3) . ?
Na2 N5 2.493(3) . ?
Na2 N7 2.736(3) . ?
Na2 C41 3.118(4) . ?
Na3 Na4 3.9673(18) . ?
Na3 O3 2.515(3) . ?
Na3 O6 2.368(3) . ?
Na3 N9 2.440(3) . ?
Na3 N10 2.873(3) . ?
Na3 C41 2.930(4) . ?
Na3 C101 3.046(3) . ?
Na3 O5 2.362(3) . ?
Na4 O6 2.406(2) . ?
Na4 O7 2.314(2) . ?
Na4 O8 2.335(3) . ?
Na4 N11 2.550(3) . ?
Na4 N13 2.694(3) . ?
Na4 N15 2.706(3) . ?
O1 H1 0.8200 . ?
O1 C1 1.351(4) . ?
O2 C21 1.336(4) . ?
O3 C41 1.319(4) . ?
O4 H4 0.8199 . ?
O4 C61 1.353(4) . ?
O6 C101 1.332(4) . ?
O7 C121 1.324(4) . ?
O8 H8 0.8200 . ?
O8 C141 1.352(4) . ?
N1 C8 1.320(4) . ?
N1 C9 1.367(4) . ?
N2 C11 1.270(4) . ?
N2 C12 1.427(4) . ?
N3 C28 1.344(4) . ?
N3 C29 1.362(4) . ?
N4 C31 1.261(4) . ?
N4 C32 1.432(4) . ?
N5 C48 1.323(4) . ?
N5 C49 1.374(4) . ?
N6 C51 1.258(4) . ?
N6 C52 1.428(5) . ?
N7 C68 1.323(4) . ?
N7 C69 1.372(4) . ?
N8 C71 1.267(5) . ?
N8 C72 1.430(5) . ?
N9 C88 1.351(5) . ?
N9 C89 1.351(4) . ?
N10 C91 1.257(5) . ?
N10 C92 1.437(5) . ?
N11 C108 1.348(4) . ?
N11 C109 1.358(4) . ?
N12 C111 1.272(4) . ?
N12 C112 1.436(5) . ?
N13 C128 1.335(4) . ?
N13 C129 1.370(4) . ?
N14 C131 1.254(4) . ?
N14 C132 1.421(5) . ?
N15 C148 1.328(4) . ?
N15 C149 1.370(4) . ?
N16 C151 1.265(4) . ?
N16 C152 1.422(5) . ?
C1 C2 1.365(5) . ?
C1 C9 1.437(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.402(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.370(5) . ?
C4 C5 1.423(5) . ?
C4 C10 1.521(5) . ?
C5 C6 1.417(5) . ?
C5 C9 1.424(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.365(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.401(5) . ?
C8 C11 1.473(5) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11 0.9300 . ?
C12 C13 1.402(5) . ?
C12 C17 1.389(5) . ?
C13 C14 1.387(5) . ?
C13 C18 1.499(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.379(6) . ?
C15 C16 1.367(6) . ?
C15 C19 1.528(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.384(5) . ?
C17 C20 1.512(6) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.380(4) . ?
C21 C29 1.434(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.415(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.366(5) . ?
C24 C25 1.419(4) . ?
C24 C30 1.511(4) . ?
C25 C26 1.413(4) . ?
C25 C29 1.432(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.356(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.405(4) . ?
C28 C31 1.468(4) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31 0.9300 . ?
C32 C33 1.394(6) . ?
C32 C37 1.386(5) . ?
C33 C34 1.393(6) . ?
C33 C38 1.520(7) . ?
C34 H34 0.9300 . ?
C34 C35 1.375(6) . ?
C35 C36 1.385(6) . ?
C35 C39 1.517(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.409(5) . ?
C37 C40 1.510(5) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.395(5) . ?
C41 C49 1.447(5) . ?
C42 H42 0.9300 . ?
C42 C43 1.392(5) . ?
C43 H43 0.9300 . ?
C43 C44 1.369(6) . ?
C44 C45 1.424(5) . ?
C44 C50 1.512(5) . ?
C45 C46 1.417(5) . ?
C45 C49 1.427(5) . ?
C46 H46 0.9300 . ?
C46 C47 1.349(5) . ?
C47 H47 0.9300 . ?
C47 C48 1.412(5) . ?
C48 C51 1.471(5) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51 0.9300 . ?
C52 C53 1.392(5) . ?
C52 C57 1.391(5) . ?
C53 C54 1.397(6) . ?
C53 C58 1.511(5) . ?
C54 H54 0.9300 . ?
C54 C55 1.390(6) . ?
C55 C56 1.373(6) . ?
C55 C59 1.506(6) . ?
C56 H56 0.9300 . ?
C56 C57 1.390(6) . ?
C57 C60 1.502(6) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 C62 1.375(5) . ?
C61 C69 1.421(5) . ?
C62 H62 0.9300 . ?
C62 C63 1.403(5) . ?
C63 H63 0.9300 . ?
C63 C64 1.362(6) . ?
C64 C65 1.427(5) . ?
C64 C70 1.514(5) . ?
C65 C66 1.398(5) . ?
C65 C69 1.434(4) . ?
C66 H66 0.9300 . ?
C66 C67 1.352(5) . ?
C67 H67 0.9300 . ?
C67 C68 1.409(5) . ?
C68 C71 1.471(5) . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 H71 0.9300 . ?
C72 C73 1.378(6) . ?
C72 C77 1.382(7) . ?
C73 C74 1.416(6) . ?
C73 C78 1.498(7) . ?
C74 H74 0.9300 . ?
C74 C75 1.359(9) . ?
C75 C76 1.370(10) . ?
C75 C79 1.540(8) . ?
C76 H76 0.9300 . ?
C76 C77 1.367(8) . ?
C77 C80 1.525(8) . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C81 C82 1.367(5) . ?
C81 C89 1.428(5) . ?
C81 O5 1.352(4) . ?
C82 H82 0.9300 . ?
C82 C83 1.404(5) . ?
C83 H83 0.9300 . ?
C83 C84 1.359(5) . ?
C84 C85 1.412(5) . ?
C84 C90 1.519(5) . ?
C85 C86 1.401(5) . ?
C85 C89 1.439(5) . ?
C86 H86 0.9300 . ?
C86 C87 1.354(6) . ?
C87 H87 0.9300 . ?
C87 C88 1.399(5) . ?
C88 C91 1.451(5) . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?
C91 H91 0.9300 . ?
C92 C93 1.390(6) . ?
C92 C97 1.412(6) . ?
C93 C94 1.376(6) . ?
C93 C98 1.525(7) . ?
C94 H94 0.9300 . ?
C94 C95 1.387(7) . ?
C95 C96 1.389(7) . ?
C95 C99 1.512(7) . ?
C96 H96 0.9300 . ?
C96 C97 1.373(5) . ?
C97 C100 1.492(6) . ?
C98 H98A 0.9600 . ?
C98 H98B 0.9600 . ?
C98 H98C 0.9600 . ?
C99 H99A 0.9600 . ?
C99 H99B 0.9600 . ?
C99 H99C 0.9600 . ?
C100 H10D 0.9600 . ?
C100 H10E 0.9600 . ?
C100 H10F 0.9600 . ?
C101 C102 1.384(5) . ?
C101 C109 1.451(4) . ?
C102 H102 0.9300 . ?
C102 C103 1.406(5) . ?
C103 H103 0.9300 . ?
C103 C104 1.373(5) . ?
C104 C105 1.409(5) . ?
C104 C110 1.516(5) . ?
C105 C106 1.421(5) . ?
C105 C109 1.434(4) . ?
C106 H106 0.9300 . ?
C106 C107 1.353(5) . ?
C107 H107 0.9300 . ?
C107 C108 1.414(5) . ?
C108 C111 1.461(5) . ?
C110 H11A 0.9600 . ?
C110 H11B 0.9600 . ?
C110 H11C 0.9600 . ?
C111 H111 0.9300 . ?
C112 C113 1.402(6) . ?
C112 C117 1.388(5) . ?
C113 C114 1.404(6) . ?
C113 C118 1.512(7) . ?
C114 H114 0.9300 . ?
C114 C115 1.370(6) . ?
C115 C116 1.383(6) . ?
C115 C119 1.514(6) . ?
C116 H116 0.9300 . ?
C116 C117 1.390(5) . ?
C117 C120 1.499(5) . ?
C118 H11D 0.9600 . ?
C118 H11E 0.9600 . ?
C118 H11F 0.9600 . ?
C119 H11G 0.9600 . ?
C119 H11H 0.9600 . ?
C119 H11I 0.9600 . ?
C120 H12A 0.9600 . ?
C120 H12B 0.9600 . ?
C120 H12C 0.9600 . ?
C121 C122 1.391(5) . ?
C121 C129 1.448(5) . ?
C122 H122 0.9300 . ?
C122 C123 1.395(5) . ?
C123 H123 0.9300 . ?
C123 C124 1.372(6) . ?
C124 C125 1.432(5) . ?
C124 C130 1.504(5) . ?
C125 C126 1.416(5) . ?
C125 C129 1.427(5) . ?
C126 H126 0.9300 . ?
C126 C127 1.345(5) . ?
C127 H127 0.9300 . ?
C127 C128 1.414(5) . ?
C128 C131 1.476(5) . ?
C130 H13A 0.9600 . ?
C130 H13B 0.9600 . ?
C130 H13C 0.9600 . ?
C131 H131 0.9300 . ?
C132 C133 1.396(6) . ?
C132 C137 1.400(6) . ?
C133 C134 1.393(6) . ?
C133 C138 1.502(7) . ?
C134 H134 0.9300 . ?
C134 C135 1.376(7) . ?
C135 C136 1.390(6) . ?
C135 C139 1.523(6) . ?
C136 H136 0.9300 . ?
C136 C137 1.388(6) . ?
C137 C140 1.495(7) . ?
C138 H13D 0.9600 . ?
C138 H13E 0.9600 . ?
C138 H13F 0.9600 . ?
C139 H13G 0.9600 . ?
C139 H13H 0.9600 . ?
C139 H13I 0.9600 . ?
C140 H14A 0.9600 . ?
C140 H14B 0.9600 . ?
C140 H14C 0.9600 . ?
C141 C142 1.376(5) . ?
C141 C149 1.430(4) . ?
C142 H142 0.9300 . ?
C142 C143 1.399(5) . ?
C143 H143 0.9300 . ?
C143 C144 1.362(5) . ?
C144 C145 1.424(5) . ?
C144 C150 1.520(5) . ?
C145 C146 1.414(5) . ?
C145 C149 1.414(4) . ?
C146 H146 0.9300 . ?
C146 C147 1.352(5) . ?
C147 H147 0.9300 . ?
C147 C148 1.404(5) . ?
C148 C151 1.459(5) . ?
C150 H15A 0.9600 . ?
C150 H15B 0.9600 . ?
C150 H15C 0.9600 . ?
C151 H151 0.9300 . ?
C152 C153 1.401(6) . ?
C152 C157 1.389(6) . ?
C153 C154 1.376(6) . ?
C153 C158 1.503(6) . ?
C154 H154 0.9300 . ?
C154 C155 1.388(7) . ?
C155 C156 1.387(7) . ?
C155 C159 1.517(7) . ?
C156 H156 0.9300 . ?
C156 C157 1.376(6) . ?
C157 C160 1.511(6) . ?
C158 H15D 0.9600 . ?
C158 H15E 0.9600 . ?
C158 H15F 0.9600 . ?
C159 H15G 0.9600 . ?
C159 H15H 0.9600 . ?
C159 H15I 0.9600 . ?
C160 H16A 0.9600 . ?
C160 H16B 0.9600 . ?
C160 H16C 0.9600 . ?
O5 H5 0.8202 . ?

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
Na2 Na1 Na4 82.12(4) . . ?
O1 Na1 Na2 130.18(8) . . ?
O1 Na1 Na4 69.65(7) . . ?
O1 Na1 O7 90.51(9) . . ?
O1 Na1 N1 70.03(9) . . ?
O1 Na1 C1 24.78(8) . . ?
O1 Na1 C9 49.78(9) . . ?
O1 Na1 C21 121.00(10) . . ?
O1 Na1 C121 90.01(9) . . ?
O2 Na1 Na2 42.47(6) . . ?
O2 Na1 Na4 112.98(7) . . ?
O2 Na1 O1 114.12(9) . . ?
O2 Na1 O7 127.62(10) . . ?
O2 Na1 N1 125.35(10) . . ?
O2 Na1 C1 136.31(10) . . ?
O2 Na1 C9 141.71(9) . . ?
O2 Na1 C21 25.58(8) . . ?
O2 Na1 C121 147.49(10) . . ?
O7 Na1 Na2 85.93(7) . . ?
O7 Na1 Na4 32.47(6) . . ?
O7 Na1 N1 106.07(9) . . ?
O7 Na1 C1 82.52(9) . . ?
O7 Na1 C9 89.82(9) . . ?
O7 Na1 C21 143.29(10) . . ?
O7 Na1 C121 25.25(8) . . ?
N1 Na1 Na2 157.32(8) . . ?
N1 Na1 Na4 118.35(8) . . ?
N1 Na1 C1 51.10(9) . . ?
N1 Na1 C9 25.23(9) . . ?
N1 Na1 C21 102.51(9) . . ?
N1 Na1 C121 82.20(9) . . ?
C1 Na1 Na2 151.39(8) . . ?
C1 Na1 Na4 74.12(7) . . ?
C1 Na1 C9 27.18(9) . . ?
C9 Na1 Na2 175.75(7) . . ?
C9 Na1 Na4 94.31(7) . . ?
C21 Na1 Na2 59.93(7) . . ?
C21 Na1 Na4 138.15(7) . . ?
C21 Na1 C1 133.96(9) . . ?
C21 Na1 C9 124.19(9) . . ?
C21 Na1 C121 148.56(10) . . ?
C121 Na1 Na2 105.39(7) . . ?
C121 Na1 Na4 53.54(7) . . ?
C121 Na1 C1 72.93(9) . . ?
C121 Na1 C9 70.52(9) . . ?
O2 Na2 Na1 38.77(6) . . ?
O2 Na2 N3 65.87(8) . . ?
O2 Na2 N5 93.40(9) . . ?
O2 Na2 N7 166.27(9) . . ?
O2 Na2 C41 99.24(9) . . ?
O3 Na2 Na1 90.71(7) . . ?
O3 Na2 O2 92.99(8) . . ?
O3 Na2 O4 98.63(9) . . ?
O3 Na2 N3 158.47(9) . . ?
O3 Na2 N5 70.82(9) . . ?
O3 Na2 N7 92.85(9) . . ?
O3 Na2 C41 22.28(8) . . ?
O4 Na2 Na1 64.41(7) . . ?
O4 Na2 O2 102.32(9) . . ?
O4 Na2 N3 90.23(9) . . ?
O4 Na2 N5 161.64(10) . . ?
O4 Na2 N7 64.49(9) . . ?
O4 Na2 C41 117.57(9) . . ?
N3 Na2 Na1 75.42(7) . . ?
N3 Na2 N7 108.67(9) . . ?
N3 Na2 C41 151.34(9) . . ?
N5 Na2 Na1 128.85(8) . . ?
N5 Na2 N3 104.98(9) . . ?
N5 Na2 N7 100.26(9) . . ?
N5 Na2 C41 49.42(9) . . ?
N7 Na2 Na1 128.73(7) . . ?
N7 Na2 C41 90.81(9) . . ?
C41 Na2 Na1 109.01(7) . . ?
O3 Na3 Na4 73.66(6) . . ?
O3 Na3 N10 124.80(10) . . ?
O3 Na3 C41 26.66(8) . . ?
O3 Na3 C101 126.23(9) . . ?
O6 Na3 Na4 34.09(6) . . ?
O6 Na3 O3 105.78(9) . . ?
O6 Na3 N9 150.47(10) . . ?
O6 Na3 N10 103.27(9) . . ?
O6 Na3 C41 130.60(10) . . ?
O6 Na3 C101 24.63(8) . . ?
N9 Na3 Na4 172.49(9) . . ?
N9 Na3 O3 103.43(10) . . ?
N9 Na3 N10 62.17(10) . . ?
N9 Na3 C41 78.91(10) . . ?
N9 Na3 C101 129.26(10) . . ?
N10 Na3 Na4 113.49(8) . . ?
N10 Na3 C41 103.57(10) . . ?
N10 Na3 C101 79.61(9) . . ?
C41 Na3 Na4 96.80(8) . . ?
C41 Na3 C101 145.68(10) . . ?
C101 Na3 Na4 52.70(7) . . ?
O5 Na3 Na4 118.44(7) . . ?
O5 Na3 O3 80.69(8) . . ?
O5 Na3 O6 113.44(10) . . ?
O5 Na3 N9 67.21(9) . . ?
O5 Na3 N10 127.02(10) . . ?
O5 Na3 C41 80.50(10) . . ?
O5 Na3 C101 125.31(10) . . ?
Na1 Na4 Na3 66.00(3) . . ?
O6 Na4 Na1 65.52(6) . . ?
O6 Na4 Na3 33.48(6) . . ?
O6 Na4 N11 67.15(8) . . ?
O6 Na4 N13 100.92(9) . . ?
O6 Na4 N15 157.63(10) . . ?
O7 Na4 Na1 32.67(6) . . ?
O7 Na4 Na3 97.09(7) . . ?
O7 Na4 O6 96.85(8) . . ?
O7 Na4 O8 100.93(9) . . ?
O7 Na4 N11 158.59(10) . . ?
O7 Na4 N13 66.74(8) . . ?
O7 Na4 N15 95.89(9) . . ?
O8 Na4 Na1 94.12(7) . . ?
O8 Na4 Na3 62.14(6) . . ?
O8 Na4 O6 95.16(9) . . ?
O8 Na4 N11 94.84(9) . . ?
O8 Na4 N13 160.68(10) . . ?
O8 Na4 N15 64.33(8) . . ?
N11 Na4 Na1 132.40(7) . . ?
N11 Na4 Na3 77.54(7) . . ?
N11 Na4 N13 101.20(9) . . ?
N11 Na4 N15 104.00(9) . . ?
N13 Na4 Na1 83.02(6) . . ?
N13 Na4 Na3 131.85(7) . . ?
N13 Na4 N15 100.98(9) . . ?
N15 Na4 Na1 121.89(7) . . ?
N15 Na4 Na3 126.36(7) . . ?
Na1 O1 H1 130.7 . . ?
C1 O1 Na1 110.92(19) . . ?
C1 O1 H1 98.2 . . ?
Na1 O2 Na2 98.76(9) . . ?
C21 O2 Na1 108.21(18) . . ?
C21 O2 Na2 118.76(19) . . ?
Na2 O3 Na3 125.47(10) . . ?
C41 O3 Na2 116.30(19) . . ?
C41 O3 Na3 94.51(18) . . ?
Na2 O4 H4 124.5 . . ?
C61 O4 Na2 126.9(2) . . ?
C61 O4 H4 108.1 . . ?
Na3 O6 Na4 112.43(10) . . ?
C101 O6 Na3 107.55(18) . . ?
C101 O6 Na4 116.04(19) . . ?
Na4 O7 Na1 114.86(10) . . ?
C121 O7 Na1 106.18(18) . . ?
C121 O7 Na4 121.70(19) . . ?
Na4 O8 H8 133.1 . . ?
C141 O8 Na4 126.6(2) . . ?
C141 O8 H8 99.3 . . ?
C8 N1 Na1 131.2(2) . . ?
C8 N1 C9 118.2(3) . . ?
C9 N1 Na1 105.1(2) . . ?
C11 N2 C12 121.4(3) . . ?
C28 N3 Na2 125.5(2) . . ?
C28 N3 C29 118.2(3) . . ?
C29 N3 Na2 112.97(19) . . ?
C31 N4 C32 118.5(3) . . ?
C48 N5 Na2 130.5(2) . . ?
C48 N5 C49 118.3(3) . . ?
C49 N5 Na2 110.6(2) . . ?
C51 N6 C52 122.6(3) . . ?
C68 N7 Na2 131.2(2) . . ?
C68 N7 C69 117.5(3) . . ?
C69 N7 Na2 111.4(2) . . ?
C71 N8 C72 119.9(3) . . ?
C88 N9 Na3 124.3(2) . . ?
C89 N9 Na3 115.8(2) . . ?
C89 N9 C88 117.6(3) . . ?
C91 N10 Na3 109.7(2) . . ?
C91 N10 C92 116.1(3) . . ?
C92 N10 Na3 134.1(2) . . ?
C108 N11 Na4 126.5(2) . . ?
C108 N11 C109 118.3(3) . . ?
C109 N11 Na4 111.82(19) . . ?
C111 N12 C112 120.5(3) . . ?
C128 N13 Na4 132.0(2) . . ?
C128 N13 C129 117.7(3) . . ?
C129 N13 Na4 109.6(2) . . ?
C131 N14 C132 121.7(3) . . ?
C148 N15 Na4 129.8(2) . . ?
C148 N15 C149 117.7(3) . . ?
C149 N15 Na4 112.3(2) . . ?
C151 N16 C152 123.4(3) . . ?
O1 C1 Na1 44.30(14) . . ?
O1 C1 C2 124.8(3) . . ?
O1 C1 C9 117.0(3) . . ?
C2 C1 Na1 151.6(2) . . ?
C2 C1 C9 118.2(3) . . ?
C9 C1 Na1 79.73(19) . . ?
C1 C2 H2 119.0 . . ?
C1 C2 C3 122.0(3) . . ?
C3 C2 H2 119.0 . . ?
C2 C3 H3 119.1 . . ?
C4 C3 C2 121.8(3) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 C5 118.1(3) . . ?
C3 C4 C10 120.9(3) . . ?
C5 C4 C10 120.9(4) . . ?
C4 C5 C9 120.3(3) . . ?
C6 C5 C4 123.1(3) . . ?
C6 C5 C9 116.6(3) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 119.9(3) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 120.5 . . ?
C6 C7 C8 119.1(3) . . ?
C8 C7 H7 120.5 . . ?
N1 C8 C7 123.5(3) . . ?
N1 C8 C11 117.0(3) . . ?
C7 C8 C11 119.4(3) . . ?
N1 C9 Na1 49.72(15) . . ?
N1 C9 C1 118.3(3) . . ?
N1 C9 C5 122.3(3) . . ?
C1 C9 Na1 73.09(18) . . ?
C5 C9 Na1 155.9(2) . . ?
C5 C9 C1 119.3(3) . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 C8 120.5(3) . . ?
N2 C11 H11 119.7 . . ?
C8 C11 H11 119.7 . . ?
C13 C12 N2 117.6(3) . . ?
C17 C12 N2 121.2(3) . . ?
C17 C12 C13 120.9(3) . . ?
C12 C13 C18 120.6(3) . . ?
C14 C13 C12 117.8(4) . . ?
C14 C13 C18 121.5(4) . . ?
C13 C14 H14 118.8 . . ?
C15 C14 C13 122.4(4) . . ?
C15 C14 H14 118.8 . . ?
C14 C15 C19 120.7(5) . . ?
C16 C15 C14 117.9(4) . . ?
C16 C15 C19 121.3(5) . . ?
C15 C16 H16 118.6 . . ?
C15 C16 C17 122.8(4) . . ?
C17 C16 H16 118.6 . . ?
C12 C17 C20 121.0(3) . . ?
C16 C17 C12 118.2(4) . . ?
C16 C17 C20 120.8(4) . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O2 C21 Na1 46.21(14) . . ?
O2 C21 C22 123.3(3) . . ?
O2 C21 C29 119.1(3) . . ?
C22 C21 Na1 108.9(2) . . ?
C22 C21 C29 117.6(3) . . ?
C29 C21 Na1 112.26(19) . . ?
C21 C22 H22 119.3 . . ?
C21 C22 C23 121.5(3) . . ?
C23 C22 H22 119.3 . . ?
C22 C23 H23 118.9 . . ?
C24 C23 C22 122.1(3) . . ?
C24 C23 H23 118.9 . . ?
C23 C24 C25 118.5(3) . . ?
C23 C24 C30 120.6(3) . . ?
C25 C24 C30 120.9(3) . . ?
C24 C25 C29 120.0(3) . . ?
C26 C25 C24 124.1(3) . . ?
C26 C25 C29 115.9(3) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 C25 121.3(3) . . ?
C27 C26 H26 119.4 . . ?
C26 C27 H27 120.5 . . ?
C26 C27 C28 118.9(3) . . ?
C28 C27 H27 120.5 . . ?
N3 C28 C27 122.7(3) . . ?
N3 C28 C31 114.8(3) . . ?
C27 C28 C31 122.4(3) . . ?
N3 C29 C21 117.2(3) . . ?
N3 C29 C25 122.7(3) . . ?
C25 C29 C21 120.2(3) . . ?
C24 C30 H30A 109.5 . . ?
C24 C30 H30B 109.5 . . ?
C24 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N4 C31 C28 121.6(3) . . ?
N4 C31 H31 119.2 . . ?
C28 C31 H31 119.2 . . ?
C33 C32 N4 119.0(4) . . ?
C37 C32 N4 119.7(4) . . ?
C37 C32 C33 121.0(3) . . ?
C32 C33 C38 120.4(4) . . ?
C34 C33 C32 118.6(4) . . ?
C34 C33 C38 121.0(5) . . ?
C33 C34 H34 119.0 . . ?
C35 C34 C33 121.9(4) . . ?
C35 C34 H34 119.0 . . ?
C34 C35 C36 118.7(4) . . ?
C34 C35 C39 120.5(4) . . ?
C36 C35 C39 120.9(4) . . ?
C35 C36 H36 119.4 . . ?
C35 C36 C37 121.2(4) . . ?
C37 C36 H36 119.4 . . ?
C32 C37 C36 118.5(4) . . ?
C32 C37 C40 121.9(3) . . ?
C36 C37 C40 119.7(4) . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C39 H39A 109.5 . . ?
C35 C39 H39B 109.5 . . ?
C35 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Na3 C41 Na2 90.09(10) . . ?
O3 C41 Na2 41.42(14) . . ?
O3 C41 Na3 58.83(15) . . ?
O3 C41 C42 121.9(3) . . ?
O3 C41 C49 121.8(3) . . ?
C42 C41 Na2 159.9(3) . . ?
C42 C41 Na3 85.9(2) . . ?
C42 C41 C49 116.2(3) . . ?
C49 C41 Na2 81.74(19) . . ?
C49 C41 Na3 127.1(2) . . ?
C41 C42 H42 118.9 . . ?
C43 C42 C41 122.3(4) . . ?
C43 C42 H42 118.9 . . ?
C42 C43 H43 118.4 . . ?
C44 C43 C42 123.1(4) . . ?
C44 C43 H43 118.4 . . ?
C43 C44 C45 117.2(3) . . ?
C43 C44 C50 120.9(4) . . ?
C45 C44 C50 121.9(4) . . ?
C44 C45 C49 120.9(3) . . ?
C46 C45 C44 122.7(3) . . ?
C46 C45 C49 116.4(3) . . ?
C45 C46 H46 119.5 . . ?
C47 C46 C45 121.0(3) . . ?
C47 C46 H46 119.5 . . ?
C46 C47 H47 120.6 . . ?
C46 C47 C48 118.9(3) . . ?
C48 C47 H47 120.6 . . ?
N5 C48 C47 123.3(3) . . ?
N5 C48 C51 117.4(3) . . ?
C47 C48 C51 119.2(3) . . ?
N5 C49 C41 117.6(3) . . ?
N5 C49 C45 122.2(3) . . ?
C45 C49 C41 120.2(3) . . ?
C44 C50 H50A 109.5 . . ?
C44 C50 H50B 109.5 . . ?
C44 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N6 C51 C48 121.8(3) . . ?
N6 C51 H51 119.1 . . ?
C48 C51 H51 119.1 . . ?
C53 C52 N6 120.8(3) . . ?
C57 C52 N6 117.9(3) . . ?
C57 C52 C53 120.9(4) . . ?
C52 C53 C54 118.4(4) . . ?
C52 C53 C58 120.4(4) . . ?
C54 C53 C58 121.2(4) . . ?
C53 C54 H54 118.9 . . ?
C55 C54 C53 122.2(4) . . ?
C55 C54 H54 118.9 . . ?
C54 C55 C59 120.4(5) . . ?
C56 C55 C54 117.0(4) . . ?
C56 C55 C59 122.5(5) . . ?
C55 C56 H56 118.3 . . ?
C55 C56 C57 123.4(4) . . ?
C57 C56 H56 118.3 . . ?
C52 C57 C60 121.4(4) . . ?
C56 C57 C52 118.1(4) . . ?
C56 C57 C60 120.5(4) . . ?
C53 C58 H58A 109.5 . . ?
C53 C58 H58B 109.5 . . ?
C53 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C55 C59 H59A 109.5 . . ?
C55 C59 H59B 109.5 . . ?
C55 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O4 C61 C62 122.6(3) . . ?
O4 C61 C69 118.5(3) . . ?
C62 C61 C69 118.9(3) . . ?
C61 C62 H62 119.5 . . ?
C61 C62 C63 121.0(4) . . ?
C63 C62 H62 119.5 . . ?
C62 C63 H63 118.8 . . ?
C64 C63 C62 122.4(4) . . ?
C64 C63 H63 118.8 . . ?
C63 C64 C65 118.3(3) . . ?
C63 C64 C70 121.0(4) . . ?
C65 C64 C70 120.7(4) . . ?
C64 C65 C69 119.8(3) . . ?
C66 C65 C64 123.1(3) . . ?
C66 C65 C69 117.1(3) . . ?
C65 C66 H66 119.8 . . ?
C67 C66 C65 120.5(3) . . ?
C67 C66 H66 119.8 . . ?
C66 C67 H67 120.5 . . ?
C66 C67 C68 119.1(4) . . ?
C68 C67 H67 120.5 . . ?
N7 C68 C67 123.7(3) . . ?
N7 C68 C71 116.5(3) . . ?
C67 C68 C71 119.8(3) . . ?
N7 C69 C61 118.4(3) . . ?
N7 C69 C65 122.1(3) . . ?
C61 C69 C65 119.5(3) . . ?
C64 C70 H70A 109.5 . . ?
C64 C70 H70B 109.5 . . ?
C64 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N8 C71 C68 121.3(3) . . ?
N8 C71 H71 119.4 . . ?
C68 C71 H71 119.4 . . ?
C73 C72 N8 119.3(4) . . ?
C73 C72 C77 122.1(4) . . ?
C77 C72 N8 118.5(4) . . ?
C72 C73 C74 116.8(5) . . ?
C72 C73 C78 122.1(4) . . ?
C74 C73 C78 121.1(5) . . ?
C73 C74 H74 118.8 . . ?
C75 C74 C73 122.4(6) . . ?
C75 C74 H74 118.8 . . ?
C74 C75 C76 117.7(5) . . ?
C74 C75 C79 119.1(8) . . ?
C76 C75 C79 123.2(8) . . ?
C75 C76 H76 118.4 . . ?
C77 C76 C75 123.2(7) . . ?
C77 C76 H76 118.4 . . ?
C72 C77 C80 121.0(5) . . ?
C76 C77 C72 117.8(6) . . ?
C76 C77 C80 121.1(6) . . ?
C73 C78 H78A 109.5 . . ?
C73 C78 H78B 109.5 . . ?
C73 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C75 C79 H79A 109.5 . . ?
C75 C79 H79B 109.5 . . ?
C75 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C82 C81 C89 117.8(3) . . ?
O5 C81 C82 124.8(3) . . ?
O5 C81 C89 117.3(3) . . ?
C81 C82 H82 119.5 . . ?
C81 C82 C83 120.9(3) . . ?
C83 C82 H82 119.5 . . ?
C82 C83 H83 118.3 . . ?
C84 C83 C82 123.3(3) . . ?
C84 C83 H83 118.3 . . ?
C83 C84 C85 118.2(3) . . ?
C83 C84 C90 121.0(4) . . ?
C85 C84 C90 120.8(3) . . ?
C84 C85 C89 119.1(3) . . ?
C86 C85 C84 123.3(3) . . ?
C86 C85 C89 117.5(3) . . ?
C85 C86 H86 120.6 . . ?
C87 C86 C85 118.9(4) . . ?
C87 C86 H86 120.6 . . ?
C86 C87 H87 119.5 . . ?
C86 C87 C88 121.1(4) . . ?
C88 C87 H87 119.5 . . ?
N9 C88 C87 122.2(4) . . ?
N9 C88 C91 116.9(4) . . ?
C87 C88 C91 120.8(3) . . ?
N9 C89 C81 116.8(3) . . ?
N9 C89 C85 122.6(3) . . ?
C81 C89 C85 120.6(3) . . ?
C84 C90 H90A 109.5 . . ?
C84 C90 H90B 109.5 . . ?
C84 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
N10 C91 C88 123.8(4) . . ?
N10 C91 H91 118.1 . . ?
C88 C91 H91 118.1 . . ?
C93 C92 N10 120.9(4) . . ?
C93 C92 C97 119.7(4) . . ?
C97 C92 N10 119.4(4) . . ?
C92 C93 C98 122.2(4) . . ?
C94 C93 C92 118.7(5) . . ?
C94 C93 C98 119.1(5) . . ?
C93 C94 H94 118.4 . . ?
C93 C94 C95 123.3(5) . . ?
C95 C94 H94 118.4 . . ?
C94 C95 C96 116.7(4) . . ?
C94 C95 C99 123.1(5) . . ?
C96 C95 C99 120.1(6) . . ?
C95 C96 H96 118.7 . . ?
C97 C96 C95 122.5(5) . . ?
C97 C96 H96 118.7 . . ?
C92 C97 C100 119.1(3) . . ?
C96 C97 C92 119.0(4) . . ?
C96 C97 C100 121.9(4) . . ?
C93 C98 H98A 109.5 . . ?
C93 C98 H98B 109.5 . . ?
C93 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C95 C99 H99A 109.5 . . ?
C95 C99 H99B 109.5 . . ?
C95 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C97 C100 H10D 109.5 . . ?
C97 C100 H10E 109.5 . . ?
C97 C100 H10F 109.5 . . ?
H10D C100 H10E 109.5 . . ?
H10D C100 H10F 109.5 . . ?
H10E C100 H10F 109.5 . . ?
O6 C101 Na3 47.82(14) . . ?
O6 C101 C102 122.2(3) . . ?
O6 C101 C109 120.3(3) . . ?
C102 C101 Na3 100.4(2) . . ?
C102 C101 C109 117.4(3) . . ?
C109 C101 Na3 121.1(2) . . ?
C101 C102 H102 119.4 . . ?
C101 C102 C103 121.2(3) . . ?
C103 C102 H102 119.4 . . ?
C102 C103 H103 118.3 . . ?
C104 C103 C102 123.4(4) . . ?
C104 C103 H103 118.3 . . ?
C103 C104 C105 117.2(3) . . ?
C103 C104 C110 120.8(4) . . ?
C105 C104 C110 122.0(4) . . ?
C104 C105 C106 123.5(3) . . ?
C104 C105 C109 121.3(3) . . ?
C106 C105 C109 115.2(3) . . ?
C105 C106 H106 119.2 . . ?
C107 C106 C105 121.6(3) . . ?
C107 C106 H106 119.2 . . ?
C106 C107 H107 120.4 . . ?
C106 C107 C108 119.2(3) . . ?
C108 C107 H107 120.4 . . ?
N11 C108 C107 122.1(3) . . ?
N11 C108 C111 115.6(3) . . ?
C107 C108 C111 122.3(3) . . ?
N11 C109 C101 117.1(3) . . ?
N11 C109 C105 123.5(3) . . ?
C105 C109 C101 119.4(3) . . ?
C104 C110 H11A 109.5 . . ?
C104 C110 H11B 109.5 . . ?
C104 C110 H11C 109.5 . . ?
H11A C110 H11B 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
N12 C111 C108 122.3(3) . . ?
N12 C111 H111 118.9 . . ?
C108 C111 H111 118.9 . . ?
C113 C112 N12 117.8(4) . . ?
C117 C112 N12 121.4(3) . . ?
C117 C112 C113 120.4(4) . . ?
C112 C113 C114 118.2(4) . . ?
C112 C113 C118 119.9(4) . . ?
C114 C113 C118 121.9(4) . . ?
C113 C114 H114 118.6 . . ?
C115 C114 C113 122.7(4) . . ?
C115 C114 H114 118.6 . . ?
C114 C115 C116 117.1(4) . . ?
C114 C115 C119 122.0(4) . . ?
C116 C115 C119 120.9(5) . . ?
C115 C116 H116 118.4 . . ?
C115 C116 C117 123.2(4) . . ?
C117 C116 H116 118.4 . . ?
C112 C117 C116 118.4(4) . . ?
C112 C117 C120 121.8(4) . . ?
C116 C117 C120 119.7(4) . . ?
C113 C118 H11D 109.5 . . ?
C113 C118 H11E 109.5 . . ?
C113 C118 H11F 109.5 . . ?
H11D C118 H11E 109.5 . . ?
H11D C118 H11F 109.5 . . ?
H11E C118 H11F 109.5 . . ?
C115 C119 H11G 109.5 . . ?
C115 C119 H11H 109.5 . . ?
C115 C119 H11I 109.5 . . ?
H11G C119 H11H 109.5 . . ?
H11G C119 H11I 109.5 . . ?
H11H C119 H11I 109.5 . . ?
C117 C120 H12A 109.5 . . ?
C117 C120 H12B 109.5 . . ?
C117 C120 H12C 109.5 . . ?
H12A C120 H12B 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
O7 C121 Na1 48.58(14) . . ?
O7 C121 C122 121.9(3) . . ?
O7 C121 C129 121.6(3) . . ?
C122 C121 Na1 92.1(2) . . ?
C122 C121 C129 116.5(3) . . ?
C129 C121 Na1 130.1(2) . . ?
C121 C122 H122 118.7 . . ?
C121 C122 C123 122.6(4) . . ?
C123 C122 H122 118.7 . . ?
C122 C123 H123 118.6 . . ?
C124 C123 C122 122.8(4) . . ?
C124 C123 H123 118.6 . . ?
C123 C124 C125 117.1(3) . . ?
C123 C124 C130 122.4(4) . . ?
C125 C124 C130 120.5(4) . . ?
C126 C125 C124 122.3(3) . . ?
C126 C125 C129 116.7(3) . . ?
C129 C125 C124 121.0(3) . . ?
C125 C126 H126 119.8 . . ?
C127 C126 C125 120.4(3) . . ?
C127 C126 H126 119.8 . . ?
C126 C127 H127 120.2 . . ?
C126 C127 C128 119.5(3) . . ?
C128 C127 H127 120.2 . . ?
N13 C128 C127 123.0(3) . . ?
N13 C128 C131 117.3(3) . . ?
C127 C128 C131 119.7(3) . . ?
N13 C129 C121 117.4(3) . . ?
N13 C129 C125 122.6(3) . . ?
C125 C129 C121 120.0(3) . . ?
C124 C130 H13A 109.5 . . ?
C124 C130 H13B 109.5 . . ?
C124 C130 H13C 109.5 . . ?
H13A C130 H13B 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
N14 C131 C128 120.5(3) . . ?
N14 C131 H131 119.8 . . ?
C128 C131 H131 119.8 . . ?
C133 C132 N14 118.3(4) . . ?
C133 C132 C137 120.3(4) . . ?
C137 C132 N14 121.0(4) . . ?
C132 C133 C138 120.5(4) . . ?
C134 C133 C132 118.5(5) . . ?
C134 C133 C138 121.0(5) . . ?
C133 C134 H134 118.7 . . ?
C135 C134 C133 122.6(5) . . ?
C135 C134 H134 118.7 . . ?
C134 C135 C136 117.7(4) . . ?
C134 C135 C139 121.9(5) . . ?
C136 C135 C139 120.5(5) . . ?
C135 C136 H136 118.9 . . ?
C137 C136 C135 122.2(5) . . ?
C137 C136 H136 118.9 . . ?
C132 C137 C140 120.5(4) . . ?
C136 C137 C132 118.7(4) . . ?
C136 C137 C140 120.8(4) . . ?
C133 C138 H13D 109.5 . . ?
C133 C138 H13E 109.5 . . ?
C133 C138 H13F 109.5 . . ?
H13D C138 H13E 109.5 . . ?
H13D C138 H13F 109.5 . . ?
H13E C138 H13F 109.5 . . ?
C135 C139 H13G 109.5 . . ?
C135 C139 H13H 109.5 . . ?
C135 C139 H13I 109.5 . . ?
H13G C139 H13H 109.5 . . ?
H13G C139 H13I 109.5 . . ?
H13H C139 H13I 109.5 . . ?
C137 C140 H14A 109.5 . . ?
C137 C140 H14B 109.5 . . ?
C137 C140 H14C 109.5 . . ?
H14A C140 H14B 109.5 . . ?
H14A C140 H14C 109.5 . . ?
H14B C140 H14C 109.5 . . ?
O8 C141 C142 123.7(3) . . ?
O8 C141 C149 117.5(3) . . ?
C142 C141 C149 118.8(3) . . ?
C141 C142 H142 119.6 . . ?
C141 C142 C143 120.8(3) . . ?
C143 C142 H142 119.6 . . ?
C142 C143 H143 118.7 . . ?
C144 C143 C142 122.6(3) . . ?
C144 C143 H143 118.7 . . ?
C143 C144 C145 118.0(3) . . ?
C143 C144 C150 120.5(4) . . ?
C145 C144 C150 121.4(3) . . ?
C146 C145 C144 122.5(3) . . ?
C146 C145 C149 117.1(3) . . ?
C149 C145 C144 120.5(3) . . ?
C145 C146 H146 119.9 . . ?
C147 C146 C145 120.2(3) . . ?
C147 C146 H146 119.9 . . ?
C146 C147 H147 120.4 . . ?
C146 C147 C148 119.2(3) . . ?
C148 C147 H147 120.4 . . ?
N15 C148 C147 123.4(3) . . ?
N15 C148 C151 116.2(3) . . ?
C147 C148 C151 120.3(3) . . ?
N15 C149 C141 118.2(3) . . ?
N15 C149 C145 122.4(3) . . ?
C145 C149 C141 119.3(3) . . ?
C144 C150 H15A 109.5 . . ?
C144 C150 H15B 109.5 . . ?
C144 C150 H15C 109.5 . . ?
H15A C150 H15B 109.5 . . ?
H15A C150 H15C 109.5 . . ?
H15B C150 H15C 109.5 . . ?
N16 C151 C148 121.5(3) . . ?
N16 C151 H151 119.2 . . ?
C148 C151 H151 119.2 . . ?
C153 C152 N16 117.4(4) . . ?
C157 C152 N16 121.2(4) . . ?
C157 C152 C153 120.9(4) . . ?
C152 C153 C158 120.0(4) . . ?
C154 C153 C152 118.4(4) . . ?
C154 C153 C158 121.6(4) . . ?
C153 C154 H154 119.2 . . ?
C153 C154 C155 121.6(5) . . ?
C155 C154 H154 119.2 . . ?
C154 C155 C159 122.0(5) . . ?
C156 C155 C154 118.5(4) . . ?
C156 C155 C159 119.5(6) . . ?
C155 C156 H156 119.2 . . ?
C157 C156 C155 121.6(5) . . ?
C157 C156 H156 119.2 . . ?
C152 C157 C160 120.1(4) . . ?
C156 C157 C152 118.8(4) . . ?
C156 C157 C160 121.1(4) . . ?
C153 C158 H15D 109.5 . . ?
C153 C158 H15E 109.5 . . ?
C153 C158 H15F 109.5 . . ?
H15D C158 H15E 109.5 . . ?
H15D C158 H15F 109.5 . . ?
H15E C158 H15F 109.5 . . ?
C155 C159 H15G 109.5 . . ?
C155 C159 H15H 109.5 . . ?
C155 C159 H15I 109.5 . . ?
H15G C159 H15H 109.5 . . ?
H15G C159 H15I 109.5 . . ?
H15H C159 H15I 109.5 . . ?
C157 C160 H16A 109.5 . . ?
C157 C160 H16B 109.5 . . ?
C157 C160 H16C 109.5 . . ?
H16A C160 H16B 109.5 . . ?
H16A C160 H16C 109.5 . . ?
H16B C160 H16C 109.5 . . ?
Na3 O5 H5 113.9 . . ?
C81 O5 Na3 118.0(2) . . ?
C81 O5 H5 113.4 . . ?

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
O1 H1 O6 0.82 1.85 2.501(3) 135.8 .
O4 H4 O7 0.82 1.86 2.533(3) 138.8 .
O8 H8 O3 0.82 1.74 2.490(3) 151.4 .
O5 H5 O2 0.82 1.67 2.481(3) 169.9 .

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 O1 C1 C2 145.3(3) . . . . ?
Na1 O1 C1 C9 -36.0(3) . . . . ?
Na1 O2 C21 C22 84.7(3) . . . . ?
Na1 O2 C21 C29 -93.8(3) . . . . ?
Na1 O7 C121 C122 60.5(3) . . . . ?
Na1 O7 C121 C129 -117.7(3) . . . . ?
Na1 N1 C8 C7 150.6(3) . . . . ?
Na1 N1 C8 C11 -25.1(4) . . . . ?
Na1 N1 C9 C1 27.1(3) . . . . ?
Na1 N1 C9 C5 -151.6(2) . . . . ?
Na1 C1 C2 C3 -122.4(5) . . . . ?
Na1 C1 C9 N1 -21.3(2) . . . . ?
Na1 C1 C9 C5 157.5(3) . . . . ?
Na1 C21 C22 C23 -131.1(3) . . . . ?
Na1 C21 C29 N3 -47.5(3) . . . . ?
Na1 C21 C29 C25 131.8(2) . . . . ?
Na1 C121 C122 C123 -136.8(3) . . . . ?
Na1 C121 C129 N13 -61.3(4) . . . . ?
Na1 C121 C129 C125 118.0(3) . . . . ?
Na2 O2 C21 Na1 111.31(19) . . . . ?
Na2 O2 C21 C22 -163.9(2) . . . . ?
Na2 O2 C21 C29 17.5(3) . . . . ?
Na2 O3 C41 Na3 133.49(18) . . . . ?
Na2 O3 C41 C42 -164.9(3) . . . . ?
Na2 O3 C41 C49 16.5(4) . . . . ?
Na2 O4 C61 C62 -174.3(2) . . . . ?
Na2 O4 C61 C69 7.3(4) . . . . ?
Na2 N3 C28 C27 -153.7(2) . . . . ?
Na2 N3 C28 C31 29.1(4) . . . . ?
Na2 N3 C29 C21 -20.6(3) . . . . ?
Na2 N3 C29 C25 160.1(2) . . . . ?
Na2 N5 C48 C47 -169.2(2) . . . . ?
Na2 N5 C48 C51 14.6(4) . . . . ?
Na2 N5 C49 C41 -8.9(3) . . . . ?
Na2 N5 C49 C45 172.3(2) . . . . ?
Na2 N7 C68 C67 -178.3(2) . . . . ?
Na2 N7 C68 C71 3.6(4) . . . . ?
Na2 N7 C69 C61 -3.0(3) . . . . ?
Na2 N7 C69 C65 178.1(2) . . . . ?
Na2 C41 C42 C43 155.8(5) . . . . ?
Na2 C41 C49 N5 6.7(3) . . . . ?
Na2 C41 C49 C45 -174.4(3) . . . . ?
Na3 O3 C41 Na2 -133.49(18) . . . . ?
Na3 O3 C41 C42 61.6(3) . . . . ?
Na3 O3 C41 C49 -117.0(3) . . . . ?
Na3 O6 C101 C102 73.5(3) . . . . ?
Na3 O6 C101 C109 -106.1(3) . . . . ?
Na3 N9 C88 C87 162.6(3) . . . . ?
Na3 N9 C88 C91 -19.7(5) . . . . ?
Na3 N9 C89 C81 15.3(4) . . . . ?
Na3 N9 C89 C85 -164.7(2) . . . . ?
Na3 N10 C91 C88 7.4(5) . . . . ?
Na3 N10 C92 C93 -119.3(4) . . . . ?
Na3 N10 C92 C97 60.9(5) . . . . ?
Na3 C41 C42 C43 -125.3(3) . . . . ?
Na3 C41 C49 N5 -77.1(3) . . . . ?
Na3 C41 C49 C45 101.8(3) . . . . ?
Na3 C101 C102 C103 -135.1(3) . . . . ?
Na3 C101 C109 N11 -54.4(3) . . . . ?
Na3 C101 C109 C105 125.3(3) . . . . ?
Na4 O6 C101 Na3 126.9(2) . . . . ?
Na4 O6 C101 C102 -159.6(3) . . . . ?
Na4 O6 C101 C109 20.7(4) . . . . ?
Na4 O7 C121 Na1 133.9(2) . . . . ?
Na4 O7 C121 C122 -165.6(2) . . . . ?
Na4 O7 C121 C129 16.2(4) . . . . ?
Na4 O8 C141 C142 -173.6(2) . . . . ?
Na4 O8 C141 C149 7.3(4) . . . . ?
Na4 N11 C108 C107 -153.5(3) . . . . ?
Na4 N11 C108 C111 27.9(4) . . . . ?
Na4 N11 C109 C101 -21.4(3) . . . . ?
Na4 N11 C109 C105 158.9(2) . . . . ?
Na4 N13 C128 C127 -165.7(2) . . . . ?
Na4 N13 C128 C131 16.7(4) . . . . ?
Na4 N13 C129 C121 -11.0(3) . . . . ?
Na4 N13 C129 C125 169.7(2) . . . . ?
Na4 N15 C148 C147 -169.9(2) . . . . ?
Na4 N15 C148 C151 14.2(4) . . . . ?
Na4 N15 C149 C141 -8.9(3) . . . . ?
Na4 N15 C149 C145 173.7(2) . . . . ?
O1 C1 C2 C3 -179.2(3) . . . . ?
O1 C1 C9 Na1 24.7(2) . . . . ?
O1 C1 C9 N1 3.4(4) . . . . ?
O1 C1 C9 C5 -177.8(3) . . . . ?
O2 C21 C22 C23 179.4(3) . . . . ?
O2 C21 C29 N3 3.6(4) . . . . ?
O2 C21 C29 C25 -177.1(3) . . . . ?
O3 C41 C42 C43 -174.3(3) . . . . ?
O3 C41 C49 N5 -4.2(5) . . . . ?
O3 C41 C49 C45 174.6(3) . . . . ?
O4 C61 C62 C63 -177.6(3) . . . . ?
O4 C61 C69 N7 -1.8(4) . . . . ?
O4 C61 C69 C65 177.2(3) . . . . ?
O6 C101 C102 C103 178.6(3) . . . . ?
O6 C101 C109 N11 1.8(4) . . . . ?
O6 C101 C109 C105 -178.4(3) . . . . ?
O7 C121 C122 C123 -177.6(3) . . . . ?
O7 C121 C129 N13 -1.2(4) . . . . ?
O7 C121 C129 C125 178.1(3) . . . . ?
O8 C141 C142 C143 -179.2(3) . . . . ?
O8 C141 C149 N15 2.6(4) . . . . ?
O8 C141 C149 C145 -179.9(3) . . . . ?
N1 C8 C11 N2 169.0(3) . . . . ?
N2 C12 C13 C14 -172.6(3) . . . . ?
N2 C12 C13 C18 7.9(5) . . . . ?
N2 C12 C17 C16 172.5(3) . . . . ?
N2 C12 C17 C20 -9.3(5) . . . . ?
N3 C28 C31 N4 168.9(3) . . . . ?
N4 C32 C33 C34 173.3(4) . . . . ?
N4 C32 C33 C38 -7.1(7) . . . . ?
N4 C32 C37 C36 -173.0(3) . . . . ?
N4 C32 C37 C40 8.0(5) . . . . ?
N5 C48 C51 N6 -175.5(3) . . . . ?
N6 C52 C53 C54 -172.9(3) . . . . ?
N6 C52 C53 C58 8.1(5) . . . . ?
N6 C52 C57 C56 172.9(3) . . . . ?
N6 C52 C57 C60 -8.2(5) . . . . ?
N7 C68 C71 N8 174.8(3) . . . . ?
N8 C72 C73 C74 -174.9(4) . . . . ?
N8 C72 C73 C78 2.7(6) . . . . ?
N8 C72 C77 C76 176.0(4) . . . . ?
N8 C72 C77 C80 -3.4(6) . . . . ?
N9 C88 C91 N10 5.7(6) . . . . ?
N10 C92 C93 C94 -178.8(4) . . . . ?
N10 C92 C93 C98 4.3(7) . . . . ?
N10 C92 C97 C96 -178.1(4) . . . . ?
N10 C92 C97 C100 0.4(6) . . . . ?
N11 C108 C111 N12 -179.2(3) . . . . ?
N12 C112 C113 C114 -172.2(4) . . . . ?
N12 C112 C113 C118 6.8(6) . . . . ?
N12 C112 C117 C116 170.1(3) . . . . ?
N12 C112 C117 C120 -7.3(5) . . . . ?
N13 C128 C131 N14 173.5(4) . . . . ?
N14 C132 C133 C134 174.8(4) . . . . ?
N14 C132 C133 C138 -5.3(6) . . . . ?
N14 C132 C137 C136 -175.0(3) . . . . ?
N14 C132 C137 C140 5.0(6) . . . . ?
N15 C148 C151 N16 170.5(3) . . . . ?
N16 C152 C153 C154 169.9(3) . . . . ?
N16 C152 C153 C158 -8.3(5) . . . . ?
N16 C152 C157 C156 -169.4(3) . . . . ?
N16 C152 C157 C160 8.6(5) . . . . ?
C1 C2 C3 C4 -2.2(5) . . . . ?
C2 C1 C9 Na1 -156.6(3) . . . . ?
C2 C1 C9 N1 -177.9(3) . . . . ?
C2 C1 C9 C5 0.9(4) . . . . ?
C2 C3 C4 C5 -0.9(5) . . . . ?
C2 C3 C4 C10 177.7(3) . . . . ?
C3 C4 C5 C6 -174.2(3) . . . . ?
C3 C4 C5 C9 4.0(5) . . . . ?
C4 C5 C6 C7 -179.0(3) . . . . ?
C4 C5 C9 Na1 112.1(6) . . . . ?
C4 C5 C9 N1 174.8(3) . . . . ?
C4 C5 C9 C1 -4.0(5) . . . . ?
C5 C6 C7 C8 2.9(5) . . . . ?
C6 C5 C9 Na1 -69.7(6) . . . . ?
C6 C5 C9 N1 -7.0(4) . . . . ?
C6 C5 C9 C1 174.3(3) . . . . ?
C6 C7 C8 N1 -5.2(5) . . . . ?
C6 C7 C8 C11 170.5(3) . . . . ?
C7 C8 C11 N2 -6.9(5) . . . . ?
C8 N1 C9 Na1 156.6(3) . . . . ?
C8 N1 C9 C1 -176.2(3) . . . . ?
C8 N1 C9 C5 5.0(4) . . . . ?
C9 N1 C8 C7 1.2(5) . . . . ?
C9 N1 C8 C11 -174.5(3) . . . . ?
C9 C1 C2 C3 2.2(5) . . . . ?
C9 C5 C6 C7 2.8(5) . . . . ?
C10 C4 C5 C6 7.2(5) . . . . ?
C10 C4 C5 C9 -174.7(3) . . . . ?
C11 N2 C12 C13 -114.7(4) . . . . ?
C11 N2 C12 C17 71.8(5) . . . . ?
C12 N2 C11 C8 -173.8(3) . . . . ?
C12 C13 C14 C15 -1.0(6) . . . . ?
C13 C12 C17 C16 -0.7(5) . . . . ?
C13 C12 C17 C20 177.5(3) . . . . ?
C13 C14 C15 C16 1.0(6) . . . . ?
C13 C14 C15 C19 -176.5(4) . . . . ?
C14 C15 C16 C17 -0.9(6) . . . . ?
C15 C16 C17 C12 0.8(6) . . . . ?
C15 C16 C17 C20 -177.4(4) . . . . ?
C17 C12 C13 C14 0.8(5) . . . . ?
C17 C12 C13 C18 -178.6(3) . . . . ?
C18 C13 C14 C15 178.4(4) . . . . ?
C19 C15 C16 C17 176.6(4) . . . . ?
C21 C22 C23 C24 -1.1(5) . . . . ?
C22 C21 C29 N3 -175.0(3) . . . . ?
C22 C21 C29 C25 4.2(4) . . . . ?
C22 C23 C24 C25 1.9(5) . . . . ?
C22 C23 C24 C30 -178.0(3) . . . . ?
C23 C24 C25 C26 180.0(3) . . . . ?
C23 C24 C25 C29 0.4(4) . . . . ?
C24 C25 C26 C27 -174.8(3) . . . . ?
C24 C25 C29 N3 175.7(3) . . . . ?
C24 C25 C29 C21 -3.5(4) . . . . ?
C25 C26 C27 C28 -1.4(5) . . . . ?
C26 C25 C29 N3 -3.9(4) . . . . ?
C26 C25 C29 C21 176.9(3) . . . . ?
C26 C27 C28 N3 -3.4(5) . . . . ?
C26 C27 C28 C31 173.6(3) . . . . ?
C27 C28 C31 N4 -8.4(5) . . . . ?
C28 N3 C29 C21 178.7(3) . . . . ?
C28 N3 C29 C25 -0.5(4) . . . . ?
C29 N3 C28 C27 4.3(4) . . . . ?
C29 N3 C28 C31 -173.0(3) . . . . ?
C29 C21 C22 C23 -2.0(5) . . . . ?
C29 C25 C26 C27 4.7(4) . . . . ?
C30 C24 C25 C26 -0.1(5) . . . . ?
C30 C24 C25 C29 -179.7(3) . . . . ?
C31 N4 C32 C33 101.4(5) . . . . ?
C31 N4 C32 C37 -84.6(5) . . . . ?
C32 N4 C31 C28 -177.8(3) . . . . ?
C32 C33 C34 C35 -2.0(8) . . . . ?
C33 C32 C37 C36 0.9(6) . . . . ?
C33 C32 C37 C40 -178.1(4) . . . . ?
C33 C34 C35 C36 4.3(7) . . . . ?
C33 C34 C35 C39 -176.4(4) . . . . ?
C34 C35 C36 C37 -3.9(6) . . . . ?
C35 C36 C37 C32 1.4(5) . . . . ?
C35 C36 C37 C40 -179.5(3) . . . . ?
C37 C32 C33 C34 -0.6(7) . . . . ?
C37 C32 C33 C38 179.0(5) . . . . ?
C38 C33 C34 C35 178.4(5) . . . . ?
C39 C35 C36 C37 176.7(4) . . . . ?
C41 C42 C43 C44 -1.8(6) . . . . ?
C42 C41 C49 N5 177.1(3) . . . . ?
C42 C41 C49 C45 -4.0(5) . . . . ?
C42 C43 C44 C45 -1.4(6) . . . . ?
C42 C43 C44 C50 176.7(4) . . . . ?
C43 C44 C45 C46 -177.3(4) . . . . ?
C43 C44 C45 C49 1.6(6) . . . . ?
C44 C45 C46 C47 179.5(4) . . . . ?
C44 C45 C49 N5 180.0(3) . . . . ?
C44 C45 C49 C41 1.1(5) . . . . ?
C45 C46 C47 C48 0.5(6) . . . . ?
C46 C45 C49 N5 -1.1(5) . . . . ?
C46 C45 C49 C41 -179.9(3) . . . . ?
C46 C47 C48 N5 -1.1(5) . . . . ?
C46 C47 C48 C51 174.9(3) . . . . ?
C47 C48 C51 N6 8.2(5) . . . . ?
C48 N5 C49 C41 179.4(3) . . . . ?
C48 N5 C49 C45 0.5(4) . . . . ?
C49 N5 C48 C47 0.6(5) . . . . ?
C49 N5 C48 C51 -175.5(3) . . . . ?
C49 C41 C42 C43 4.4(5) . . . . ?
C49 C45 C46 C47 0.5(5) . . . . ?
C50 C44 C45 C46 4.7(6) . . . . ?
C50 C44 C45 C49 -176.4(4) . . . . ?
C51 N6 C52 C53 -97.6(4) . . . . ?
C51 N6 C52 C57 89.6(4) . . . . ?
C52 N6 C51 C48 -172.4(3) . . . . ?
C52 C53 C54 C55 0.6(6) . . . . ?
C53 C52 C57 C56 0.1(5) . . . . ?
C53 C52 C57 C60 179.1(4) . . . . ?
C53 C54 C55 C56 -0.6(6) . . . . ?
C53 C54 C55 C59 179.1(4) . . . . ?
C54 C55 C56 C57 0.4(6) . . . . ?
C55 C56 C57 C52 -0.1(6) . . . . ?
C55 C56 C57 C60 -179.1(4) . . . . ?
C57 C52 C53 C54 -0.3(5) . . . . ?
C57 C52 C53 C58 -179.4(4) . . . . ?
C58 C53 C54 C55 179.6(4) . . . . ?
C59 C55 C56 C57 -179.4(4) . . . . ?
C61 C62 C63 C64 0.6(6) . . . . ?
C62 C61 C69 N7 179.8(3) . . . . ?
C62 C61 C69 C65 -1.2(4) . . . . ?
C62 C63 C64 C65 -1.4(6) . . . . ?
C62 C63 C64 C70 177.4(4) . . . . ?
C63 C64 C65 C66 179.7(3) . . . . ?
C63 C64 C65 C69 0.8(5) . . . . ?
C64 C65 C66 C67 -177.7(3) . . . . ?
C64 C65 C69 N7 179.4(3) . . . . ?
C64 C65 C69 C61 0.5(5) . . . . ?
C65 C66 C67 C68 -1.5(6) . . . . ?
C66 C65 C69 N7 0.4(5) . . . . ?
C66 C65 C69 C61 -178.5(3) . . . . ?
C66 C67 C68 N7 0.0(6) . . . . ?
C66 C67 C68 C71 178.1(3) . . . . ?
C67 C68 C71 N8 -3.4(5) . . . . ?
C68 N7 C69 C61 177.1(3) . . . . ?
C68 N7 C69 C65 -1.9(4) . . . . ?
C69 N7 C68 C67 1.6(5) . . . . ?
C69 N7 C68 C71 -176.5(3) . . . . ?
C69 C61 C62 C63 0.7(5) . . . . ?
C69 C65 C66 C67 1.3(5) . . . . ?
C70 C64 C65 C66 0.9(5) . . . . ?
C70 C64 C65 C69 -178.0(3) . . . . ?
C71 N8 C72 C73 -80.7(5) . . . . ?
C71 N8 C72 C77 102.8(5) . . . . ?
C72 N8 C71 C68 -179.9(3) . . . . ?
C72 C73 C74 C75 -2.3(7) . . . . ?
C73 C72 C77 C76 -0.4(7) . . . . ?
C73 C72 C77 C80 -179.7(4) . . . . ?
C73 C74 C75 C76 1.9(8) . . . . ?
C73 C74 C75 C79 -175.5(5) . . . . ?
C74 C75 C76 C77 -0.8(9) . . . . ?
C75 C76 C77 C72 0.0(8) . . . . ?
C75 C76 C77 C80 179.3(6) . . . . ?
C77 C72 C73 C74 1.5(6) . . . . ?
C77 C72 C73 C78 179.1(4) . . . . ?
C78 C73 C74 C75 -179.9(5) . . . . ?
C79 C75 C76 C77 176.6(5) . . . . ?
C81 C82 C83 C84 -0.6(5) . . . . ?
C82 C81 C89 N9 -179.4(3) . . . . ?
C82 C81 C89 C85 0.6(5) . . . . ?
C82 C81 O5 Na3 162.5(3) . . . . ?
C82 C83 C84 C85 1.5(5) . . . . ?
C82 C83 C84 C90 -179.5(3) . . . . ?
C83 C84 C85 C86 177.1(3) . . . . ?
C83 C84 C85 C89 -1.3(5) . . . . ?
C84 C85 C86 C87 179.6(4) . . . . ?
C84 C85 C89 N9 -179.7(3) . . . . ?
C84 C85 C89 C81 0.3(5) . . . . ?
C85 C86 C87 C88 1.4(6) . . . . ?
C86 C85 C89 N9 1.8(5) . . . . ?
C86 C85 C89 C81 -178.2(3) . . . . ?
C86 C87 C88 N9 -0.6(6) . . . . ?
C86 C87 C88 C91 -178.3(4) . . . . ?
C87 C88 C91 N10 -176.5(4) . . . . ?
C88 N9 C89 C81 179.0(3) . . . . ?
C88 N9 C89 C85 -1.0(5) . . . . ?
C89 N9 C88 C87 0.4(5) . . . . ?
C89 N9 C88 C91 178.1(3) . . . . ?
C89 C81 C82 C83 -0.5(5) . . . . ?
C89 C81 O5 Na3 -18.6(4) . . . . ?
C89 C85 C86 C87 -1.9(5) . . . . ?
C90 C84 C85 C86 -1.9(6) . . . . ?
C90 C84 C85 C89 179.7(3) . . . . ?
C91 N10 C92 C93 65.2(5) . . . . ?
C91 N10 C92 C97 -114.6(4) . . . . ?
C92 N10 C91 C88 -176.0(4) . . . . ?
C92 C93 C94 C95 -3.2(8) . . . . ?
C93 C92 C97 C96 2.2(6) . . . . ?
C93 C92 C97 C100 -179.4(4) . . . . ?
C93 C94 C95 C96 2.1(8) . . . . ?
C93 C94 C95 C99 -174.5(5) . . . . ?
C94 C95 C96 C97 1.3(7) . . . . ?
C95 C96 C97 C92 -3.4(6) . . . . ?
C95 C96 C97 C100 178.2(4) . . . . ?
C97 C92 C93 C94 1.0(7) . . . . ?
C97 C92 C93 C98 -176.0(4) . . . . ?
C98 C93 C94 C95 173.8(5) . . . . ?
C99 C95 C96 C97 178.0(4) . . . . ?
C101 C102 C103 C104 0.9(6) . . . . ?
C102 C101 C109 N11 -177.9(3) . . . . ?
C102 C101 C109 C105 1.9(4) . . . . ?
C102 C103 C104 C105 -0.2(6) . . . . ?
C102 C103 C104 C110 179.4(4) . . . . ?
C103 C104 C105 C106 -179.9(3) . . . . ?
C103 C104 C105 C109 0.4(5) . . . . ?
C104 C105 C106 C107 -177.5(4) . . . . ?
C104 C105 C109 N11 178.4(3) . . . . ?
C104 C105 C109 C101 -1.3(5) . . . . ?
C105 C106 C107 C108 -0.2(5) . . . . ?
C106 C105 C109 N11 -1.2(5) . . . . ?
C106 C105 C109 C101 179.0(3) . . . . ?
C106 C107 C108 N11 -3.0(5) . . . . ?
C106 C107 C108 C111 175.4(3) . . . . ?
C107 C108 C111 N12 2.2(5) . . . . ?
C108 N11 C109 C101 178.0(3) . . . . ?
C108 N11 C109 C105 -1.7(5) . . . . ?
C109 N11 C108 C107 3.9(5) . . . . ?
C109 N11 C108 C111 -174.6(3) . . . . ?
C109 C101 C102 C103 -1.7(5) . . . . ?
C109 C105 C106 C107 2.1(5) . . . . ?
C110 C104 C105 C106 0.5(6) . . . . ?
C110 C104 C105 C109 -179.2(3) . . . . ?
C111 N12 C112 C113 -118.5(4) . . . . ?
C111 N12 C112 C117 68.7(5) . . . . ?
C112 N12 C111 C108 -172.9(3) . . . . ?
C112 C113 C114 C115 1.9(7) . . . . ?
C113 C112 C117 C116 -2.4(5) . . . . ?
C113 C112 C117 C120 -179.9(4) . . . . ?
C113 C114 C115 C116 -2.3(6) . . . . ?
C113 C114 C115 C119 177.0(4) . . . . ?
C114 C115 C116 C117 0.4(6) . . . . ?
C115 C116 C117 C112 2.0(6) . . . . ?
C115 C116 C117 C120 179.5(4) . . . . ?
C117 C112 C113 C114 0.6(6) . . . . ?
C117 C112 C113 C118 179.6(4) . . . . ?
C118 C113 C114 C115 -177.1(5) . . . . ?
C119 C115 C116 C117 -179.0(4) . . . . ?
C121 C122 C123 C124 -0.5(6) . . . . ?
C122 C121 C129 N13 -179.5(3) . . . . ?
C122 C121 C129 C125 -0.2(4) . . . . ?
C122 C123 C124 C125 -0.4(6) . . . . ?
C122 C123 C124 C130 -180.0(4) . . . . ?
C123 C124 C125 C126 -179.3(3) . . . . ?
C123 C124 C125 C129 0.9(5) . . . . ?
C124 C125 C126 C127 -177.1(3) . . . . ?
C124 C125 C129 N13 178.6(3) . . . . ?
C124 C125 C129 C121 -0.6(5) . . . . ?
C125 C126 C127 C128 -1.1(5) . . . . ?
C126 C125 C129 N13 -1.2(5) . . . . ?
C126 C125 C129 C121 179.5(3) . . . . ?
C126 C127 C128 N13 -2.2(5) . . . . ?
C126 C127 C128 C131 175.4(3) . . . . ?
C127 C128 C131 N14 -4.2(5) . . . . ?
C128 N13 C129 C121 177.4(3) . . . . ?
C128 N13 C129 C125 -1.9(4) . . . . ?
C129 N13 C128 C127 3.6(5) . . . . ?
C129 N13 C128 C131 -174.0(3) . . . . ?
C129 C121 C122 C123 0.8(5) . . . . ?
C129 C125 C126 C127 2.7(5) . . . . ?
C130 C124 C125 C126 0.3(5) . . . . ?
C130 C124 C125 C129 -179.5(3) . . . . ?
C131 N14 C132 C133 100.4(5) . . . . ?
C131 N14 C132 C137 -86.2(5) . . . . ?
C132 N14 C131 C128 -177.7(4) . . . . ?
C132 C133 C134 C135 -0.3(7) . . . . ?
C133 C132 C137 C136 -1.7(6) . . . . ?
C133 C132 C137 C140 178.3(4) . . . . ?
C133 C134 C135 C136 -0.3(7) . . . . ?
C133 C134 C135 C139 179.8(4) . . . . ?
C134 C135 C136 C137 -0.2(6) . . . . ?
C135 C136 C137 C132 1.2(6) . . . . ?
C135 C136 C137 C140 -178.8(4) . . . . ?
C137 C132 C133 C134 1.3(6) . . . . ?
C137 C132 C133 C138 -178.8(4) . . . . ?
C138 C133 C134 C135 179.8(5) . . . . ?
C139 C135 C136 C137 179.7(4) . . . . ?
C141 C142 C143 C144 -0.6(5) . . . . ?
C142 C141 C149 N15 -176.6(3) . . . . ?
C142 C141 C149 C145 0.9(4) . . . . ?
C142 C143 C144 C145 0.6(5) . . . . ?
C142 C143 C144 C150 178.4(3) . . . . ?
C143 C144 C145 C146 178.8(3) . . . . ?
C143 C144 C145 C149 0.3(5) . . . . ?
C144 C145 C146 C147 -175.6(3) . . . . ?
C144 C145 C149 N15 176.4(3) . . . . ?
C144 C145 C149 C141 -1.0(4) . . . . ?
C145 C146 C147 C148 -0.6(5) . . . . ?
C146 C145 C149 N15 -2.3(4) . . . . ?
C146 C145 C149 C141 -179.7(3) . . . . ?
C146 C147 C148 N15 -3.0(5) . . . . ?
C146 C147 C148 C151 172.7(3) . . . . ?
C147 C148 C151 N16 -5.6(5) . . . . ?
C148 N15 C149 C141 176.4(3) . . . . ?
C148 N15 C149 C145 -1.0(4) . . . . ?
C149 N15 C148 C147 3.8(5) . . . . ?
C149 N15 C148 C151 -172.2(3) . . . . ?
C149 C141 C142 C143 -0.1(5) . . . . ?
C149 C145 C146 C147 3.0(5) . . . . ?
C150 C144 C145 C146 1.0(5) . . . . ?
C150 C144 C145 C149 -177.6(3) . . . . ?
C151 N16 C152 C153 103.9(4) . . . . ?
C151 N16 C152 C157 -83.5(5) . . . . ?
C152 N16 C151 C148 -177.1(3) . . . . ?
C152 C153 C154 C155 0.1(6) . . . . ?
C153 C152 C157 C156 2.9(5) . . . . ?
C153 C152 C157 C160 -179.0(3) . . . . ?
C153 C154 C155 C156 2.1(7) . . . . ?
C153 C154 C155 C159 -178.1(5) . . . . ?
C154 C155 C156 C157 -1.9(7) . . . . ?
C155 C156 C157 C152 -0.6(6) . . . . ?
C155 C156 C157 C160 -178.6(4) . . . . ?
C157 C152 C153 C154 -2.7(5) . . . . ?
C157 C152 C153 C158 179.0(4) . . . . ?
C158 C153 C154 C155 178.4(4) . . . . ?
C159 C155 C156 C157 178.3(4) . . . . ?
O5 C81 C82 C83 178.5(3) . . . . ?
O5 C81 C89 N9 1.6(4) . . . . ?
O5 C81 C89 C85 -178.4(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'






