#------------------------------------------------------------------------------
#$Date: 2019-11-23 20:18:52 +0200 (Sat, 23 Nov 2019) $
#$Revision: 234814 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/94/4349487.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4349487
loop_
_publ_author_name
'Zhang, Qiurui'
'Zhang, Wenjuan'
'Wang, Shengdong'
'Solan, Gregory A.'
'Liang, Tongling'
'Rajendran, Natesan Mannangatti'
'Sun, Wen-Hua'
_publ_section_title
;
 Sodium iminoquinolates with cubic and hexagonal prismatic motifs:
 synthesis, characterization and their catalytic behavior toward the ROP
 of rac-lactide
;
_journal_issue                   9
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              1178
_journal_paper_doi               10.1039/C6QI00155F
_journal_volume                  3
_journal_year                    2016
_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
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-06-28
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-07-05 deposited with the CCDC.
2016-07-18 downloaded from the CCDC.
;
_cell_angle_alpha                100.84(3)
_cell_angle_beta                 105.10(3)
_cell_angle_gamma                115.30(3)
_cell_formula_units_Z            1
_cell_length_a                   14.507(3)
_cell_length_b                   16.694(3)
_cell_length_c                   17.000(3)
_cell_measurement_reflns_used    9668
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4737
_cell_measurement_theta_min      1.3207
_cell_volume                     3376(2)
_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)'
_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_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_source                   'fine-focus sealed tube'
_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_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.136
_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
_refine_diff_density_max         0.552
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.047
_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_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_gt           0.0781
_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
_reflns_number_gt                12581
_reflns_number_total             15399
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6qi00155f1.cif
_cod_data_source_block           C3
_cod_original_cell_volume        3375.9(12)
_cod_database_code               4349487
_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)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'
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 . . .
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'
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
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_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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_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_4
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) . .
