# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_jtjg13

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H62 N12 Na2'
_chemical_formula_sum            'C38 H62 N12 Na2'
_chemical_formula_weight         732.98

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.3495(13)
_cell_length_b                   11.0583(11)
_cell_length_c                   18.5966(18)
_cell_angle_alpha                101.113(8)
_cell_angle_beta                 96.726(9)
_cell_angle_gamma                90.084(9)
_cell_volume                     2073.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    4628
_cell_measurement_theta_min      4.2957
_cell_measurement_theta_max      72.8015

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             792
_exptl_absorpt_coefficient_mu    0.754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.62849
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
Crystals were non-single.

Data treated (CrysalisPro) as twinned by 
-0.9813  0.0624  0.0535  0.0681  1.0029  0.0203 -0.1850 -0.5925 -1.0129.

Resulting HKLF 5 file used for final refinement. BASF refined to 0.532(3).

Disordered ligand modelled over two sites.

DFIX used to restrain bond lengths and SIMU and DELU restraints
were used to normalise the displacement ellipsoids of the
disordered group.
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54180
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17153
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1393
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         4.08
_diffrn_reflns_theta_max         70.00
_reflns_number_total             17153
_reflns_number_gt                8270
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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 > 2σ(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.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+29.6513P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         17153
_refine_ls_number_parameters     501
_refine_ls_number_restraints     151
_refine_ls_R_factor_all          0.2075
_refine_ls_R_factor_gt           0.1510
_refine_ls_wR_factor_ref         0.4457
_refine_ls_wR_factor_gt          0.4185
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_restrained_S_all      1.163
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Na1 Na 0.2151(3) -0.1402(3) 0.80648(17) 0.0364(8) Uani 1 1 d . A .
Na2 Na 0.0794(3) 0.0567(3) 0.70380(18) 0.0395(9) Uani 1 1 d . . .
N1 N 0.0206(7) -0.1973(7) 0.8634(4) 0.0410(18) Uani 1 1 d . . .
N2 N 0.2802(7) -0.1590(7) 0.9450(4) 0.0425(19) Uani 1 1 d . . .
N3 N 0.5522(7) -0.3835(7) 0.9311(4) 0.046(2) Uani 1 1 d . A .
N4 N 0.2449(8) 0.0576(8) 0.6114(4) 0.046(2) Uani 1 1 d . A .
N5 N 0.0917(15) 0.2937(19) 0.6708(10) 0.043(3) Uani 0.490(10) 1 d PDU A 1
N6 N -0.263(2) 0.354(2) 0.6242(14) 0.048(3) Uani 0.490(10) 1 d PDU A 1
N7 N 0.0421(7) 0.1841(7) 0.8260(4) 0.0361(17) Uani 1 1 d . A .
N8 N 0.2345(7) 0.0872(6) 0.8187(4) 0.0317(16) Uani 1 1 d . A .
N9 N 0.4214(7) -0.0248(6) 0.8121(4) 0.0352(17) Uani 1 1 d . . .
N10 N 0.2587(7) -0.2853(7) 0.6967(4) 0.0375(18) Uani 1 1 d . . .
N11 N 0.0696(7) -0.1854(6) 0.6782(4) 0.0341(17) Uani 1 1 d . A .
N12 N -0.1159(7) -0.0778(7) 0.6530(4) 0.0387(18) Uani 1 1 d . A .
C1 C 0.0016(9) -0.3262(10) 0.8283(6) 0.055(3) Uani 1 1 d . A .
H1A H 0.0790 -0.3718 0.8416 0.083 Uiso 1 1 calc R . .
H1B H -0.0127 -0.3333 0.7746 0.083 Uiso 1 1 calc R . .
H1C H -0.0744 -0.3604 0.8451 0.083 Uiso 1 1 calc R . .
C2 C -0.0930(9) -0.1295(9) 0.8424(5) 0.048(3) Uani 1 1 d . A .
H2A H -0.0813 -0.0428 0.8670 0.073 Uiso 1 1 calc R . .
H2B H -0.1703 -0.1647 0.8574 0.073 Uiso 1 1 calc R . .
H2C H -0.1042 -0.1353 0.7888 0.073 Uiso 1 1 calc R . .
C3 C 0.0433(9) -0.1816(9) 0.9435(5) 0.044(2) Uani 1 1 d . A .
H3A H -0.0233 -0.2305 0.9603 0.053 Uiso 1 1 calc R . .
H3B H 0.0325 -0.0938 0.9655 0.053 Uiso 1 1 calc R . .
C4 C 0.1760(8) -0.2202(10) 0.9714(5) 0.046(2) Uani 1 1 d . A .
H4A H 0.1870 -0.2014 1.0260 0.055 Uiso 1 1 calc R . .
H4B H 0.1825 -0.3105 0.9553 0.055 Uiso 1 1 calc R . .
C5 C 0.2881(9) -0.0261(9) 0.9782(5) 0.045(2) Uani 1 1 d . A .
H5A H 0.2042 0.0112 0.9668 0.068 Uiso 1 1 calc R . .
H5B H 0.3561 0.0141 0.9580 0.068 Uiso 1 1 calc R . .
H5C H 0.3091 -0.0155 1.0319 0.068 Uiso 1 1 calc R . .
C6 C 0.4076(9) -0.2115(9) 0.9621(5) 0.044(2) Uani 1 1 d . A .
H6A H 0.4212 -0.2144 1.0154 0.053 Uiso 1 1 calc R . .
H6B H 0.4765 -0.1569 0.9521 0.053 Uiso 1 1 calc R . .
C7 C 0.4204(9) -0.3397(9) 0.9177(5) 0.051(3) Uani 1 1 d . . .
H7A H 0.3578 -0.3967 0.9314 0.061 Uiso 1 1 calc R A .
H7B H 0.3990 -0.3389 0.8645 0.061 Uiso 1 1 calc R . .
C8 C 0.6446(9) -0.3216(10) 0.8963(6) 0.055(3) Uani 1 1 d . . .
H8A H 0.7319 -0.3527 0.9071 0.082 Uiso 1 1 calc R A .
H8B H 0.6446 -0.2326 0.9155 0.082 Uiso 1 1 calc R . .
H8C H 0.6195 -0.3377 0.8428 0.082 Uiso 1 1 calc R . .
C9 C 0.5545(10) -0.5148(9) 0.9038(6) 0.056(3) Uani 1 1 d . . .
H9A H 0.6433 -0.5437 0.9129 0.085 Uiso 1 1 calc R A .
H9B H 0.5258 -0.5327 0.8506 0.085 Uiso 1 1 calc R . .
H9C H 0.4960 -0.5571 0.9292 0.085 Uiso 1 1 calc R . .
C10 C 0.3689(9) -0.0030(10) 0.6233(6) 0.056(3) Uani 1 1 d . . .
H10A H 0.3529 -0.0848 0.6338 0.083 Uiso 1 1 calc R A .
H10B H 0.4237 0.0467 0.6652 0.083 Uiso 1 1 calc R . .
H10C H 0.4132 -0.0113 0.5789 0.083 Uiso 1 1 calc R . .
C11 C 0.1648(10) -0.0162(10) 0.5495(5) 0.058(3) Uani 1 1 d . . .
H11A H 0.0817 0.0242 0.5410 0.087 Uiso 1 1 calc R A .
H11B H 0.1486 -0.0979 0.5603 0.087 Uiso 1 1 calc R . .
H11C H 0.2097 -0.0251 0.5053 0.087 Uiso 1 1 calc R . .
C12 C 0.2685(9) 0.1807(9) 0.5971(5) 0.050(3) Uani 1 1 d D . .
H12A H 0.2970 0.1718 0.5474 0.060 Uiso 1 1 calc R A 1
H12B H 0.3412 0.2206 0.6333 0.060 Uiso 1 1 calc R A 1
C13 C 0.1522(18) 0.267(2) 0.6010(10) 0.042(3) Uani 0.490(10) 1 d PDU A 1
H13A H 0.1807 0.3466 0.5904 0.050 Uiso 0.490(10) 1 calc PR A 1
H13B H 0.0836 0.2312 0.5608 0.050 Uiso 0.490(10) 1 calc PR A 1
C14 C 0.191(2) 0.366(3) 0.7265(13) 0.046(3) Uani 0.490(10) 1 d PD A 1
H14A H 0.2134 0.4415 0.7105 0.068 Uiso 0.490(10) 1 calc PR A 1
H14B H 0.2686 0.3164 0.7321 0.068 Uiso 0.490(10) 1 calc PR A 1
H14C H 0.1555 0.3866 0.7739 0.068 Uiso 0.490(10) 1 calc PR A 1
C15 C -0.0285(14) 0.3653(16) 0.6684(11) 0.046(3) Uani 0.490(10) 1 d PDU A 1
H15A H -0.0200 0.4296 0.6388 0.055 Uiso 0.490(10) 1 calc PR A 1
H15B H -0.0417 0.4067 0.7191 0.055 Uiso 0.490(10) 1 calc PR A 1
C16 C -0.1458(16) 0.2813(17) 0.6345(12) 0.048(3) Uani 0.490(10) 1 d PDU A 1
H16A H -0.1282 0.2326 0.5863 0.057 Uiso 0.490(10) 1 calc PR A 1
H16B H -0.1605 0.2231 0.6673 0.057 Uiso 0.490(10) 1 calc PR A 1
C17 C -0.366(2) 0.279(3) 0.5743(13) 0.059(4) Uani 0.490(10) 1 d PDU A 1
H17A H -0.3312 0.2387 0.5291 0.089 Uiso 0.490(10) 1 calc PR A 1
H17B H -0.4382 0.3313 0.5617 0.089 Uiso 0.490(10) 1 calc PR A 1
H17C H -0.3982 0.2155 0.5987 0.089 Uiso 0.490(10) 1 calc PR A 1
C18 C -0.298(3) 0.426(3) 0.6943(17) 0.058(4) Uani 0.490(10) 1 d PDU A 1
H18A H -0.3570 0.4911 0.6842 0.087 Uiso 0.490(10) 1 calc PR A 1
H18B H -0.2187 0.4623 0.7249 0.087 Uiso 0.490(10) 1 calc PR A 1
H18C H -0.3408 0.3710 0.7203 0.087 Uiso 0.490(10) 1 calc PR A 1
C19 C -0.0293(9) 0.2784(9) 0.8547(5) 0.042(2) Uani 1 1 d . . .
H19 H -0.1185 0.2778 0.8356 0.050 Uiso 1 1 calc R A .
C20 C 0.0164(9) 0.3759(9) 0.9098(5) 0.044(2) Uani 1 1 d . A .
H20 H -0.0381 0.4416 0.9272 0.053 Uiso 1 1 calc R . .
C21 C 0.1461(9) 0.3736(9) 0.9388(5) 0.044(2) Uani 1 1 d . . .
H21 H 0.1815 0.4376 0.9779 0.052 Uiso 1 1 calc R A .
C22 C 0.2232(9) 0.2794(8) 0.9112(5) 0.042(2) Uani 1 1 d . A .
H22 H 0.3114 0.2773 0.9319 0.050 Uiso 1 1 calc R . .
C23 C 0.1715(8) 0.1852(8) 0.8518(4) 0.033(2) Uani 1 1 d . . .
C24 C 0.3688(9) 0.0876(8) 0.8195(4) 0.035(2) Uani 1 1 d . A .
C25 C 0.4461(9) 0.1947(9) 0.8204(5) 0.042(2) Uani 1 1 d . . .
H25 H 0.4085 0.2737 0.8258 0.050 Uiso 1 1 calc R A .
C26 C 0.5770(9) 0.1811(9) 0.8132(5) 0.044(2) Uani 1 1 d . A .
H26 H 0.6307 0.2514 0.8145 0.053 Uiso 1 1 calc R . .
C27 C 0.6302(9) 0.0640(9) 0.8040(5) 0.041(2) Uani 1 1 d . . .
H27 H 0.7195 0.0528 0.7980 0.049 Uiso 1 1 calc R A .
C28 C 0.5490(9) -0.0345(9) 0.8039(5) 0.043(2) Uani 1 1 d . A .
H28 H 0.5849 -0.1143 0.7977 0.051 Uiso 1 1 calc R . .
C29 C -0.2458(9) -0.0750(10) 0.6351(5) 0.046(2) Uani 1 1 d . . .
H29 H -0.2851 0.0031 0.6381 0.055 Uiso 1 1 calc R A .
C30 C -0.3247(9) -0.1789(10) 0.6129(5) 0.048(3) Uani 1 1 d . A .
H30 H -0.4159 -0.1723 0.6010 0.058 Uiso 1 1 calc R . .
C31 C -0.2681(10) -0.2938(10) 0.6081(5) 0.047(2) Uani 1 1 d . . .
H31 H -0.3205 -0.3669 0.5924 0.057 Uiso 1 1 calc R A .
C32 C -0.1363(9) -0.3011(9) 0.6261(5) 0.044(2) Uani 1 1 d . A .
H32 H -0.0964 -0.3790 0.6227 0.053 Uiso 1 1 calc R . .
C33 C -0.0599(9) -0.1897(9) 0.6501(4) 0.038(2) Uani 1 1 d . . .
C34 C 0.1508(9) -0.2744(8) 0.6504(4) 0.036(2) Uani 1 1 d . A .
C35 C 0.1373(9) -0.3430(8) 0.5771(5) 0.039(2) Uani 1 1 d . . .
H35 H 0.0599 -0.3382 0.5450 0.047 Uiso 1 1 calc R A .
C36 C 0.2352(10) -0.4157(9) 0.5528(5) 0.048(3) Uani 1 1 d . A .
H36 H 0.2268 -0.4603 0.5034 0.057 Uiso 1 1 calc R . .
C37 C 0.3476(10) -0.4250(9) 0.6001(5) 0.048(3) Uani 1 1 d . . .
H37 H 0.4173 -0.4750 0.5841 0.057 Uiso 1 1 calc R A .
C38 C 0.3534(9) -0.3586(9) 0.6708(5) 0.047(2) Uani 1 1 d . A .
H38 H 0.4293 -0.3648 0.7038 0.057 Uiso 1 1 calc R . .
N5A N 0.0754(15) 0.2637(18) 0.6444(9) 0.043(3) Uani 0.510(10) 1 d PDU A 2
C15A C -0.0459(15) 0.3163(19) 0.6150(9) 0.046(3) Uani 0.510(10) 1 d PDU A 2
H15C H -0.0856 0.2596 0.5699 0.055 Uiso 0.510(10) 1 calc PR A 2
H15D H -0.0257 0.3958 0.6013 0.055 Uiso 0.510(10) 1 calc PR A 2
C16A C -0.1423(16) 0.337(2) 0.6718(10) 0.048(3) Uani 0.510(10) 1 d PDU A 2
H16C H -0.1588 0.2582 0.6877 0.057 Uiso 0.510(10) 1 calc PR A 2
H16D H -0.1050 0.3974 0.7157 0.057 Uiso 0.510(10) 1 calc PR A 2
N6A N -0.2662(19) 0.382(2) 0.6402(13) 0.048(3) Uani 0.510(10) 1 d PDU A 2
C13A C 0.1460(16) 0.249(2) 0.5787(10) 0.042(3) Uani 0.510(10) 1 d PDU A 2
H13C H 0.1683 0.3310 0.5684 0.050 Uiso 0.510(10) 1 calc PR A 2
H13D H 0.0921 0.2018 0.5348 0.050 Uiso 0.510(10) 1 calc PR A 2
C18A C -0.342(3) 0.446(3) 0.6982(17) 0.058(4) Uani 0.510(10) 1 d PDU A 2
H18D H -0.4194 0.4813 0.6753 0.087 Uiso 0.510(10) 1 calc PR A 2
H18E H -0.2880 0.5129 0.7305 0.087 Uiso 0.510(10) 1 calc PR A 2
H18F H -0.3681 0.3877 0.7274 0.087 Uiso 0.510(10) 1 calc PR A 2
C14A C 0.141(2) 0.357(2) 0.7049(12) 0.046(3) Uani 0.510(10) 1 d PDU A 2
H14D H 0.1491 0.4351 0.6879 0.068 Uiso 0.510(10) 1 calc PR A 2
H14E H 0.2282 0.3291 0.7201 0.068 Uiso 0.510(10) 1 calc PR A 2
H14F H 0.0904 0.3692 0.7469 0.068 Uiso 0.510(10) 1 calc PR A 2
C17A C -0.353(3) 0.280(2) 0.5991(13) 0.059(4) Uani 0.510(10) 1 d PDU A 2
H17D H -0.3701 0.2243 0.6321 0.089 Uiso 0.510(10) 1 calc PR A 2
H17E H -0.3105 0.2347 0.5578 0.089 Uiso 0.510(10) 1 calc PR A 2
H17F H -0.4347 0.3130 0.5801 0.089 Uiso 0.510(10) 1 calc PR A 2


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 N10 2.430(8) . ?
Na1 N9 2.467(8) . ?
Na1 N8 2.487(8) . ?
Na1 N1 2.515(8) . ?
Na1 N11 2.628(8) . ?
Na1 N2 2.634(8) . ?
Na1 Na2 3.368(5) . ?
Na2 N8 2.484(7) . ?
Na2 N12 2.488(8) . ?
Na2 N7 2.504(8) . ?
Na2 N4 2.566(8) . ?
Na2 N11 2.627(8) . ?
Na2 N5A 2.72(2) . ?
Na2 N5 2.81(2) . ?
N1 C1 1.451(12) . ?
N1 C2 1.451(11) . ?
N1 C3 1.456(11) . ?
N2 C4 1.453(11) . ?
N2 C6 1.466(11) . ?
N2 C5 1.478(11) . ?
N3 C9 1.445(11) . ?
N3 C7 1.458(11) . ?
N3 C8 1.455(11) . ?
N4 C11 1.445(11) . ?
N4 C12 1.462(11) . ?
N4 C10 1.462(11) . ?
N5 C15 1.477(9) . ?
N5 C14 1.479(9) . ?
N5 C13 1.484(9) . ?
N6 C17 1.470(9) . ?
N6 C18 1.471(9) . ?
N6 C16 1.474(9) . ?
N7 C19 1.341(11) . ?
N7 C23 1.368(10) . ?
N8 C23 1.349(10) . ?
N8 C24 1.388(10) . ?
N9 C24 1.347(10) . ?
N9 C28 1.349(10) . ?
N10 C38 1.345(11) . ?
N10 C34 1.349(10) . ?
N11 C34 1.360(10) . ?
N11 C33 1.377(10) . ?
N12 C29 1.349(11) . ?
N12 C33 1.362(11) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.503(12) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.512(13) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13A 1.517(9) . ?
C12 C13 1.537(9) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.524(10) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.376(12) . ?
C19 H19 0.9500 . ?
C20 C21 1.389(12) . ?
C20 H20 0.9500 . ?
C21 C22 1.370(12) . ?
C21 H21 0.9500 . ?
C22 C23 1.417(11) . ?
C22 H22 0.9500 . ?
C24 C25 1.424(12) . ?
C25 C26 1.382(12) . ?
C25 H25 0.9500 . ?
C26 C27 1.396(13) . ?
C26 H26 0.9500 . ?
C27 C28 1.374(12) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.375(13) . ?
C29 H29 0.9500 . ?
C30 C31 1.392(14) . ?
C30 H30 0.9500 . ?
C31 C32 1.373(12) . ?
C31 H31 0.9500 . ?
C32 C33 1.430(12) . ?
C32 H32 0.9500 . ?
C34 C35 1.417(11) . ?
C35 C36 1.358(12) . ?
C35 H35 0.9500 . ?
C36 C37 1.390(12) . ?
C36 H36 0.9500 . ?
C37 C38 1.372(12) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
N5A C14A 1.472(9) . ?
N5A C15A 1.476(9) . ?
N5A C13A 1.479(9) . ?
C15A C16A 1.522(9) . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C16A N6A 1.477(9) . ?
C16A H16C 0.9900 . ?
C16A H16D 0.9900 . ?
N6A C17A 1.471(10) . ?
N6A C18A 1.479(9) . ?
C13A H13C 0.9900 . ?
C13A H13D 0.9900 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?

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
N10 Na1 N9 92.4(3) . . ?
N10 Na1 N8 123.2(3) . . ?
N9 Na1 N8 55.3(2) . . ?
N10 Na1 N1 114.4(3) . . ?
N9 Na1 N1 151.9(3) . . ?
N8 Na1 N1 110.6(3) . . ?
N10 Na1 N11 53.2(2) . . ?
N9 Na1 N11 116.4(2) . . ?
N8 Na1 N11 97.2(2) . . ?
N1 Na1 N11 87.8(2) . . ?
N10 Na1 N2 127.4(3) . . ?
N9 Na1 N2 88.6(3) . . ?
N8 Na1 N2 99.9(3) . . ?
N1 Na1 N2 68.9(2) . . ?
N11 Na1 N2 154.8(3) . . ?
N10 Na1 Na2 91.4(2) . . ?
N9 Na1 Na2 86.56(19) . . ?
N8 Na1 Na2 47.32(17) . . ?
N1 Na1 Na2 100.3(2) . . ?
N11 Na1 Na2 50.12(18) . . ?
N2 Na1 Na2 141.1(2) . . ?
N8 Na2 N12 135.4(3) . . ?
N8 Na2 N7 54.1(2) . . ?
N12 Na2 N7 109.2(3) . . ?
N8 Na2 N4 98.3(3) . . ?
N12 Na2 N4 113.6(3) . . ?
N7 Na2 N4 136.1(3) . . ?
N8 Na2 N11 97.3(3) . . ?
N12 Na2 N11 53.6(2) . . ?
N7 Na2 N11 122.2(3) . . ?
N4 Na2 N11 91.6(3) . . ?
N8 Na2 N5A 110.0(4) . . ?
N12 Na2 N5A 111.1(4) . . ?
N7 Na2 N5A 90.1(4) . . ?
N4 Na2 N5A 66.2(4) . . ?
N11 Na2 N5A 146.6(4) . . ?
N8 Na2 N5 99.8(4) . . ?
N12 Na2 N5 119.1(4) . . ?
N7 Na2 N5 80.1(4) . . ?
N4 Na2 N5 71.3(4) . . ?
N11 Na2 N5 157.3(4) . . ?
N5A Na2 N5 11.1(4) . . ?
N8 Na2 Na1 47.38(18) . . ?
N12 Na2 Na1 94.4(2) . . ?
N7 Na2 Na1 84.07(19) . . ?
N4 Na2 Na1 101.5(2) . . ?
N11 Na2 Na1 50.15(17) . . ?
N5A Na2 Na1 154.3(4) . . ?
N5 Na2 Na1 146.1(4) . . ?
C1 N1 C2 109.3(7) . . ?
C1 N1 C3 111.7(8) . . ?
C2 N1 C3 109.7(7) . . ?
C1 N1 Na1 100.8(6) . . ?
C2 N1 Na1 111.5(5) . . ?
C3 N1 Na1 113.6(5) . . ?
C4 N2 C6 112.4(8) . . ?
C4 N2 C5 110.8(7) . . ?
C6 N2 C5 108.1(7) . . ?
C4 N2 Na1 110.1(5) . . ?
C6 N2 Na1 116.2(5) . . ?
C5 N2 Na1 98.3(5) . . ?
C9 N3 C7 109.8(8) . . ?
C9 N3 C8 109.3(8) . . ?
C7 N3 C8 112.0(8) . . ?
C11 N4 C12 110.5(8) . . ?
C11 N4 C10 109.1(8) . . ?
C12 N4 C10 109.6(8) . . ?
C11 N4 Na2 95.4(6) . . ?
C12 N4 Na2 112.5(6) . . ?
C10 N4 Na2 118.7(6) . . ?
C15 N5 C14 108.3(15) . . ?
C15 N5 C13 115.6(14) . . ?
C14 N5 C13 105.9(17) . . ?
C15 N5 Na2 118.4(13) . . ?
C14 N5 Na2 106.8(14) . . ?
C13 N5 Na2 100.9(12) . . ?
C17 N6 C18 118(2) . . ?
C17 N6 C16 110.5(18) . . ?
C18 N6 C16 112.4(18) . . ?
C19 N7 C23 118.0(8) . . ?
C19 N7 Na2 140.5(6) . . ?
C23 N7 Na2 92.0(5) . . ?
C23 N8 C24 122.2(7) . . ?
C23 N8 Na2 93.3(5) . . ?
C24 N8 Na2 123.7(5) . . ?
C23 N8 Na1 135.5(6) . . ?
C24 N8 Na1 94.1(5) . . ?
Na2 N8 Na1 85.3(2) . . ?
C24 N9 C28 118.5(8) . . ?
C24 N9 Na1 96.0(6) . . ?
C28 N9 Na1 145.0(6) . . ?
C38 N10 C34 118.6(8) . . ?
C38 N10 Na1 140.4(6) . . ?
C34 N10 Na1 100.8(5) . . ?
C34 N11 C33 120.3(7) . . ?
C34 N11 Na2 134.0(6) . . ?
C33 N11 Na2 92.4(5) . . ?
C34 N11 Na1 91.6(5) . . ?
C33 N11 Na1 139.4(5) . . ?
Na2 N11 Na1 79.7(2) . . ?
C29 N12 C33 118.2(8) . . ?
C29 N12 Na2 142.6(6) . . ?
C33 N12 Na2 99.0(6) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 C4 113.5(7) . . ?
N1 C3 H3A 108.9 . . ?
C4 C3 H3A 108.9 . . ?
N1 C3 H3B 108.9 . . ?
C4 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
N2 C4 C3 112.7(8) . . ?
N2 C4 H4A 109.0 . . ?
C3 C4 H4A 109.0 . . ?
N2 C4 H4B 109.0 . . ?
C3 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 C7 112.7(7) . . ?
N2 C6 H6A 109.1 . . ?
C7 C6 H6A 109.1 . . ?
N2 C6 H6B 109.1 . . ?
C7 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
N3 C7 C6 110.8(8) . . ?
N3 C7 H7A 109.5 . . ?
C6 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
N3 C8 H8A 109.5 . . ?
N3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N4 C10 H10A 109.5 . . ?
N4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N4 C11 H11A 109.5 . . ?
N4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 C13A 114.4(12) . . ?
N4 C12 C13 115.8(12) . . ?
C13A C12 C13 15.8(12) . . ?
N4 C12 H12A 108.3 . . ?
C13A C12 H12A 94.9 . . ?
C13 C12 H12A 108.3 . . ?
N4 C12 H12B 108.3 . . ?
C13A C12 H12B 121.7 . . ?
C13 C12 H12B 108.3 . . ?
H12A C12 H12B 107.4 . . ?
N5 C13 C12 118.1(13) . . ?
N5 C13 H13A 107.8 . . ?
C12 C13 H13A 107.8 . . ?
N5 C13 H13B 107.8 . . ?
C12 C13 H13B 107.8 . . ?
H13A C13 H13B 107.1 . . ?
N5 C15 C16 110.6(15) . . ?
N5 C15 H15A 109.5 . . ?
C16 C15 H15A 109.5 . . ?
N5 C15 H15B 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
N6 C16 C15 110.7(15) . . ?
N6 C16 H16A 109.5 . . ?
C15 C16 H16A 109.5 . . ?
N6 C16 H16B 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
N7 C19 C20 125.3(9) . . ?
N7 C19 H19 117.4 . . ?
C20 C19 H19 117.4 . . ?
C19 C20 C21 116.7(9) . . ?
C19 C20 H20 121.7 . . ?
C21 C20 H20 121.7 . . ?
C22 C21 C20 120.3(9) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 120.0(9) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
N8 C23 N7 113.3(8) . . ?
N8 C23 C22 127.0(8) . . ?
N7 C23 C22 119.5(8) . . ?
N9 C24 N8 114.5(8) . . ?
N9 C24 C25 121.1(8) . . ?
N8 C24 C25 124.1(8) . . ?
C26 C25 C24 118.6(9) . . ?
C26 C25 H25 120.7 . . ?
C24 C25 H25 120.7 . . ?
C25 C26 C27 119.9(9) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C28 C27 C26 117.8(9) . . ?
C28 C27 H27 121.1 . . ?
C26 C27 H27 121.1 . . ?
N9 C28 C27 124.0(9) . . ?
N9 C28 H28 118.0 . . ?
C27 C28 H28 118.0 . . ?
N12 C29 C30 123.7(9) . . ?
N12 C29 H29 118.2 . . ?
C30 C29 H29 118.2 . . ?
C29 C30 C31 118.6(9) . . ?
C29 C30 H30 120.7 . . ?
C31 C30 H30 120.7 . . ?
C32 C31 C30 119.7(10) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C31 C32 C33 119.0(9) . . ?
C31 C32 H32 120.5 . . ?
C33 C32 H32 120.5 . . ?
N12 C33 N11 114.9(8) . . ?
N12 C33 C32 120.8(8) . . ?
N11 C33 C32 124.1(8) . . ?
N10 C34 N11 114.1(7) . . ?
N10 C34 C35 119.8(8) . . ?
N11 C34 C35 125.8(8) . . ?
C36 C35 C34 120.0(9) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C37 120.2(9) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C38 C37 C36 117.0(9) . . ?
C38 C37 H37 121.5 . . ?
C36 C37 H37 121.5 . . ?
N10 C38 C37 124.4(9) . . ?
N10 C38 H38 117.8 . . ?
C37 C38 H38 117.8 . . ?
C14A N5A C15A 108.2(16) . . ?
C14A N5A C13A 110.5(17) . . ?
C15A N5A C13A 99.3(12) . . ?
C14A N5A Na2 103.1(13) . . ?
C15A N5A Na2 123.0(12) . . ?
C13A N5A Na2 112.6(11) . . ?
N5A C15A C16A 111.0(13) . . ?
N5A C15A H15C 109.4 . . ?
C16A C15A H15C 109.4 . . ?
N5A C15A H15D 109.4 . . ?
C16A C15A H15D 109.4 . . ?
H15C C15A H15D 108.0 . . ?
N6A C16A C15A 110.4(15) . . ?
N6A C16A H16C 109.6 . . ?
C15A C16A H16C 109.6 . . ?
N6A C16A H16D 109.6 . . ?
C15A C16A H16D 109.6 . . ?
H16C C16A H16D 108.1 . . ?
C17A N6A C16A 111.4(19) . . ?
C17A N6A C18A 104(2) . . ?
C16A N6A C18A 111.8(16) . . ?
N5A C13A C12 105.8(11) . . ?
N5A C13A H13C 110.6 . . ?
C12 C13A H13C 110.6 . . ?
N5A C13A H13D 110.6 . . ?
C12 C13A H13D 110.6 . . ?
H13C C13A H13D 108.7 . . ?
N6A C18A H18D 109.5 . . ?
N6A C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
N6A C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
N5A C14A H14D 109.5 . . ?
N5A C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
N5A C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
N6A C17A H17D 109.5 . . ?
N6A C17A H17E 109.5 . . ?
H17D C17A H17E 109.5 . . ?
N6A C17A H17F 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N10 Na1 Na2 N8 -136.3(3) . . . . ?
N9 Na1 Na2 N8 -44.0(3) . . . . ?
N1 Na1 Na2 N8 108.6(3) . . . . ?
N11 Na1 Na2 N8 -173.1(3) . . . . ?
N2 Na1 Na2 N8 39.5(4) . . . . ?
N10 Na1 Na2 N12 69.6(3) . . . . ?
N9 Na1 Na2 N12 161.9(3) . . . . ?
N8 Na1 Na2 N12 -154.1(3) . . . . ?
N1 Na1 Na2 N12 -45.5(3) . . . . ?
N11 Na1 Na2 N12 32.8(3) . . . . ?
N2 Na1 Na2 N12 -114.6(4) . . . . ?
N10 Na1 Na2 N7 178.6(3) . . . . ?
N9 Na1 Na2 N7 -89.1(3) . . . . ?
N8 Na1 Na2 N7 -45.1(3) . . . . ?
N1 Na1 Na2 N7 63.4(3) . . . . ?
N11 Na1 Na2 N7 141.8(3) . . . . ?
N2 Na1 Na2 N7 -5.7(4) . . . . ?
N10 Na1 Na2 N4 -45.6(3) . . . . ?
N9 Na1 Na2 N4 46.8(3) . . . . ?
N8 Na1 Na2 N4 90.7(3) . . . . ?
N1 Na1 Na2 N4 -160.7(3) . . . . ?
N11 Na1 Na2 N4 -82.4(3) . . . . ?
N2 Na1 Na2 N4 130.2(4) . . . . ?
N10 Na1 Na2 N11 36.8(3) . . . . ?
N9 Na1 Na2 N11 129.1(3) . . . . ?
N8 Na1 Na2 N11 173.1(3) . . . . ?
N1 Na1 Na2 N11 -78.3(3) . . . . ?
N2 Na1 Na2 N11 -147.4(4) . . . . ?
N10 Na1 Na2 N5A -103.8(8) . . . . ?
N9 Na1 Na2 N5A -11.4(8) . . . . ?
N8 Na1 Na2 N5A 32.6(8) . . . . ?
N1 Na1 Na2 N5A 141.1(8) . . . . ?
N11 Na1 Na2 N5A -140.5(9) . . . . ?
N2 Na1 Na2 N5A 72.0(9) . . . . ?
N10 Na1 Na2 N5 -119.0(6) . . . . ?
N9 Na1 Na2 N5 -26.7(7) . . . . ?
N8 Na1 Na2 N5 17.3(7) . . . . ?
N1 Na1 Na2 N5 125.9(6) . . . . ?
N11 Na1 Na2 N5 -155.8(7) . . . . ?
N2 Na1 Na2 N5 56.7(7) . . . . ?
N10 Na1 N1 C1 16.4(6) . . . . ?
N9 Na1 N1 C1 -145.1(6) . . . . ?
N8 Na1 N1 C1 160.8(5) . . . . ?
N11 Na1 N1 C1 63.9(6) . . . . ?
N2 Na1 N1 C1 -106.3(6) . . . . ?
Na2 Na1 N1 C1 112.7(5) . . . . ?
N10 Na1 N1 C2 -99.5(6) . . . . ?
N9 Na1 N1 C2 99.0(8) . . . . ?
N8 Na1 N1 C2 44.9(7) . . . . ?
N11 Na1 N1 C2 -52.0(6) . . . . ?
N2 Na1 N1 C2 137.9(7) . . . . ?
Na2 Na1 N1 C2 -3.2(6) . . . . ?
N10 Na1 N1 C3 136.0(6) . . . . ?
N9 Na1 N1 C3 -25.5(10) . . . . ?
N8 Na1 N1 C3 -79.6(6) . . . . ?
N11 Na1 N1 C3 -176.5(6) . . . . ?
N2 Na1 N1 C3 13.3(6) . . . . ?
Na2 Na1 N1 C3 -127.7(6) . . . . ?
N10 Na1 N2 C4 -91.4(7) . . . . ?
N9 Na1 N2 C4 176.7(6) . . . . ?
N8 Na1 N2 C4 122.2(6) . . . . ?
N1 Na1 N2 C4 13.8(6) . . . . ?
N11 Na1 N2 C4 -9.8(10) . . . . ?
Na2 Na1 N2 C4 93.9(7) . . . . ?
N10 Na1 N2 C6 37.9(7) . . . . ?
N9 Na1 N2 C6 -54.0(6) . . . . ?
N8 Na1 N2 C6 -108.5(6) . . . . ?
N1 Na1 N2 C6 143.1(7) . . . . ?
N11 Na1 N2 C6 119.5(7) . . . . ?
Na2 Na1 N2 C6 -136.8(6) . . . . ?
N10 Na1 N2 C5 152.8(5) . . . . ?
N9 Na1 N2 C5 60.8(5) . . . . ?
N8 Na1 N2 C5 6.4(6) . . . . ?
N1 Na1 N2 C5 -102.0(6) . . . . ?
N11 Na1 N2 C5 -125.6(7) . . . . ?
Na2 Na1 N2 C5 -21.9(7) . . . . ?
N8 Na2 N4 C11 153.9(6) . . . . ?
N12 Na2 N4 C11 5.9(7) . . . . ?
N7 Na2 N4 C11 -160.7(6) . . . . ?
N11 Na2 N4 C11 56.3(6) . . . . ?
N5A Na2 N4 C11 -97.8(7) . . . . ?
N5 Na2 N4 C11 -108.5(7) . . . . ?
Na1 Na2 N4 C11 105.9(6) . . . . ?
N8 Na2 N4 C12 -91.3(6) . . . . ?
N12 Na2 N4 C12 120.7(6) . . . . ?
N7 Na2 N4 C12 -45.9(8) . . . . ?
N11 Na2 N4 C12 171.1(6) . . . . ?
N5A Na2 N4 C12 17.0(7) . . . . ?
N5 Na2 N4 C12 6.3(7) . . . . ?
Na1 Na2 N4 C12 -139.3(6) . . . . ?
N8 Na2 N4 C10 38.7(7) . . . . ?
N12 Na2 N4 C10 -109.4(7) . . . . ?
N7 Na2 N4 C10 84.0(8) . . . . ?
N11 Na2 N4 C10 -58.9(7) . . . . ?
N5A Na2 N4 C10 147.0(8) . . . . ?
N5 Na2 N4 C10 136.3(8) . . . . ?
Na1 Na2 N4 C10 -9.3(7) . . . . ?
N8 Na2 N5 C15 -118.8(13) . . . . ?
N12 Na2 N5 C15 38.5(14) . . . . ?
N7 Na2 N5 C15 -68.2(13) . . . . ?
N4 Na2 N5 C15 145.7(13) . . . . ?
N11 Na2 N5 C15 102.9(14) . . . . ?
N5A Na2 N5 C15 85(3) . . . . ?
Na1 Na2 N5 C15 -131.6(11) . . . . ?
N8 Na2 N5 C14 3.6(13) . . . . ?
N12 Na2 N5 C14 160.9(12) . . . . ?
N7 Na2 N5 C14 54.2(13) . . . . ?
N4 Na2 N5 C14 -91.9(13) . . . . ?
N11 Na2 N5 C14 -134.7(13) . . . . ?
N5A Na2 N5 C14 -153(4) . . . . ?
Na1 Na2 N5 C14 -9.2(16) . . . . ?
N8 Na2 N5 C13 114.0(10) . . . . ?
N12 Na2 N5 C13 -88.7(10) . . . . ?
N7 Na2 N5 C13 164.7(11) . . . . ?
N4 Na2 N5 C13 18.5(9) . . . . ?
N11 Na2 N5 C13 -24.2(17) . . . . ?
N5A Na2 N5 C13 -43(3) . . . . ?
Na1 Na2 N5 C13 101.2(11) . . . . ?
N8 Na2 N7 C19 157.0(11) . . . . ?
N12 Na2 N7 C19 -70.3(10) . . . . ?
N4 Na2 N7 C19 96.7(10) . . . . ?
N11 Na2 N7 C19 -128.8(9) . . . . ?
N5A Na2 N7 C19 42.1(10) . . . . ?
N5 Na2 N7 C19 47.2(10) . . . . ?
Na1 Na2 N7 C19 -163.0(10) . . . . ?
N8 Na2 N7 C23 15.7(5) . . . . ?
N12 Na2 N7 C23 148.4(5) . . . . ?
N4 Na2 N7 C23 -44.6(7) . . . . ?
N11 Na2 N7 C23 90.0(5) . . . . ?
N5A Na2 N7 C23 -99.2(6) . . . . ?
N5 Na2 N7 C23 -94.1(6) . . . . ?
Na1 Na2 N7 C23 55.8(5) . . . . ?
N12 Na2 N8 C23 -97.1(6) . . . . ?
N7 Na2 N8 C23 -15.9(5) . . . . ?
N4 Na2 N8 C23 126.6(5) . . . . ?
N11 Na2 N8 C23 -140.8(5) . . . . ?
N5A Na2 N8 C23 58.9(6) . . . . ?
N5 Na2 N8 C23 54.2(6) . . . . ?
Na1 Na2 N8 C23 -135.5(5) . . . . ?
N12 Na2 N8 C24 130.2(6) . . . . ?
N7 Na2 N8 C24 -148.7(7) . . . . ?
N4 Na2 N8 C24 -6.2(7) . . . . ?
N11 Na2 N8 C24 86.4(7) . . . . ?
N5A Na2 N8 C24 -73.9(7) . . . . ?
N5 Na2 N8 C24 -78.5(7) . . . . ?
Na1 Na2 N8 C24 91.8(7) . . . . ?
N12 Na2 N8 Na1 38.4(4) . . . . ?
N7 Na2 N8 Na1 119.5(3) . . . . ?
N4 Na2 N8 Na1 -98.0(3) . . . . ?
N11 Na2 N8 Na1 -5.3(3) . . . . ?
N5A Na2 N8 Na1 -165.6(4) . . . . ?
N5 Na2 N8 Na1 -170.3(4) . . . . ?
N10 Na1 N8 C23 145.5(7) . . . . ?
N9 Na1 N8 C23 -147.6(9) . . . . ?
N1 Na1 N8 C23 4.8(9) . . . . ?
N11 Na1 N8 C23 95.2(8) . . . . ?
N2 Na1 N8 C23 -66.2(8) . . . . ?
Na2 Na1 N8 C23 89.9(8) . . . . ?
N10 Na1 N8 C24 -67.8(5) . . . . ?
N9 Na1 N8 C24 -0.9(4) . . . . ?
N1 Na1 N8 C24 151.5(4) . . . . ?
N11 Na1 N8 C24 -118.1(5) . . . . ?
N2 Na1 N8 C24 80.4(5) . . . . ?
Na2 Na1 N8 C24 -123.5(5) . . . . ?
N10 Na1 N8 Na2 55.6(3) . . . . ?
N9 Na1 N8 Na2 122.6(3) . . . . ?
N1 Na1 N8 Na2 -85.0(3) . . . . ?
N11 Na1 N8 Na2 5.3(3) . . . . ?
N2 Na1 N8 Na2 -156.1(2) . . . . ?
N10 Na1 N9 C24 130.6(5) . . . . ?
N8 Na1 N9 C24 0.9(4) . . . . ?
N1 Na1 N9 C24 -66.3(8) . . . . ?
N11 Na1 N9 C24 81.0(5) . . . . ?
N2 Na1 N9 C24 -102.1(5) . . . . ?
Na2 Na1 N9 C24 39.3(5) . . . . ?
N10 Na1 N9 C28 -40.4(10) . . . . ?
N8 Na1 N9 C28 -170.1(11) . . . . ?
N1 Na1 N9 C28 122.7(10) . . . . ?
N11 Na1 N9 C28 -90.0(10) . . . . ?
N2 Na1 N9 C28 86.9(10) . . . . ?
Na2 Na1 N9 C28 -131.7(10) . . . . ?
N9 Na1 N10 C38 50.1(10) . . . . ?
N8 Na1 N10 C38 99.3(10) . . . . ?
N1 Na1 N10 C38 -121.3(10) . . . . ?
N11 Na1 N10 C38 171.7(11) . . . . ?
N2 Na1 N10 C38 -40.0(11) . . . . ?
Na2 Na1 N10 C38 136.7(10) . . . . ?
N9 Na1 N10 C34 -124.6(5) . . . . ?
N8 Na1 N10 C34 -75.4(6) . . . . ?
N1 Na1 N10 C34 64.0(6) . . . . ?
N11 Na1 N10 C34 -3.0(5) . . . . ?
N2 Na1 N10 C34 145.3(5) . . . . ?
Na2 Na1 N10 C34 -38.0(5) . . . . ?
N8 Na2 N11 C34 -77.1(8) . . . . ?
N12 Na2 N11 C34 140.0(8) . . . . ?
N7 Na2 N11 C34 -128.9(7) . . . . ?
N4 Na2 N11 C34 21.5(8) . . . . ?
N5A Na2 N11 C34 67.8(10) . . . . ?
N5 Na2 N11 C34 61.5(13) . . . . ?
Na1 Na2 N11 C34 -82.2(7) . . . . ?
N8 Na2 N11 C33 145.0(5) . . . . ?
N12 Na2 N11 C33 2.1(5) . . . . ?
N7 Na2 N11 C33 93.1(5) . . . . ?
N4 Na2 N11 C33 -116.5(5) . . . . ?
N5A Na2 N11 C33 -70.1(8) . . . . ?
N5 Na2 N11 C33 -76.5(11) . . . . ?
Na1 Na2 N11 C33 139.9(5) . . . . ?
N8 Na2 N11 Na1 5.1(2) . . . . ?
N12 Na2 N11 Na1 -137.8(3) . . . . ?
N7 Na2 N11 Na1 -46.7(3) . . . . ?
N4 Na2 N11 Na1 103.7(2) . . . . ?
N5A Na2 N11 Na1 150.0(6) . . . . ?
N5 Na2 N11 Na1 143.7(9) . . . . ?
N10 Na1 N11 C34 2.9(5) . . . . ?
N9 Na1 N11 C34 74.7(6) . . . . ?
N8 Na1 N11 C34 129.4(5) . . . . ?
N1 Na1 N11 C34 -120.0(5) . . . . ?
N2 Na1 N11 C34 -98.1(7) . . . . ?
Na2 Na1 N11 C34 134.6(6) . . . . ?
N10 Na1 N11 C33 146.7(10) . . . . ?
N9 Na1 N11 C33 -141.5(9) . . . . ?
N8 Na1 N11 C33 -86.8(9) . . . . ?
N1 Na1 N11 C33 23.7(9) . . . . ?
N2 Na1 N11 C33 45.7(12) . . . . ?
Na2 Na1 N11 C33 -81.7(9) . . . . ?
N10 Na1 N11 Na2 -131.6(3) . . . . ?
N9 Na1 N11 Na2 -59.9(3) . . . . ?
N8 Na1 N11 Na2 -5.1(2) . . . . ?
N1 Na1 N11 Na2 105.4(2) . . . . ?
N2 Na1 N11 Na2 127.4(6) . . . . ?
N8 Na2 N12 C29 112.9(10) . . . . ?
N7 Na2 N12 C29 54.9(10) . . . . ?
N4 Na2 N12 C29 -115.3(10) . . . . ?
N11 Na2 N12 C29 171.3(11) . . . . ?
N5A Na2 N12 C29 -42.9(11) . . . . ?
N5 Na2 N12 C29 -34.3(11) . . . . ?
Na1 Na2 N12 C29 140.2(10) . . . . ?
N8 Na2 N12 C33 -60.5(7) . . . . ?
N7 Na2 N12 C33 -118.5(5) . . . . ?
N4 Na2 N12 C33 71.3(6) . . . . ?
N11 Na2 N12 C33 -2.1(5) . . . . ?
N5A Na2 N12 C33 143.7(6) . . . . ?
N5 Na2 N12 C33 152.3(6) . . . . ?
Na1 Na2 N12 C33 -33.3(5) . . . . ?
C1 N1 C3 C4 73.4(10) . . . . ?
C2 N1 C3 C4 -165.2(8) . . . . ?
Na1 N1 C3 C4 -39.7(10) . . . . ?
C6 N2 C4 C3 -170.6(8) . . . . ?
C5 N2 C4 C3 68.4(10) . . . . ?
Na1 N2 C4 C3 -39.2(9) . . . . ?
N1 C3 C4 N2 54.6(11) . . . . ?
C4 N2 C6 C7 69.7(10) . . . . ?
C5 N2 C6 C7 -167.7(7) . . . . ?
Na1 N2 C6 C7 -58.4(9) . . . . ?
C9 N3 C7 C6 165.6(8) . . . . ?
C8 N3 C7 C6 -72.8(10) . . . . ?
N2 C6 C7 N3 174.5(8) . . . . ?
C11 N4 C12 C13A 55.8(12) . . . . ?
C10 N4 C12 C13A 176.0(10) . . . . ?
Na2 N4 C12 C13A -49.5(11) . . . . ?
C11 N4 C12 C13 73.2(12) . . . . ?
C10 N4 C12 C13 -166.6(10) . . . . ?
Na2 N4 C12 C13 -32.1(12) . . . . ?
C15 N5 C13 C12 -173.2(18) . . . . ?
C14 N5 C13 C12 67(2) . . . . ?
Na2 N5 C13 C12 -44.3(19) . . . . ?
N4 C12 C13 N5 58(2) . . . . ?
C13A C12 C13 N5 146(8) . . . . ?
C14 N5 C15 C16 -159.5(19) . . . . ?
C13 N5 C15 C16 82(2) . . . . ?
Na2 N5 C15 C16 -38(2) . . . . ?
C17 N6 C16 C15 165(2) . . . . ?
C18 N6 C16 C15 -61(3) . . . . ?
N5 C15 C16 N6 -173.4(18) . . . . ?
C23 N7 C19 C20 -1.6(13) . . . . ?
Na2 N7 C19 C20 -136.5(9) . . . . ?
N7 C19 C20 C21 -1.8(14) . . . . ?
C19 C20 C21 C22 1.8(14) . . . . ?
C20 C21 C22 C23 1.4(14) . . . . ?
C24 N8 C23 N7 160.1(7) . . . . ?
Na2 N8 C23 N7 26.3(7) . . . . ?
Na1 N8 C23 N7 -60.3(10) . . . . ?
C24 N8 C23 C22 -24.4(13) . . . . ?
Na2 N8 C23 C22 -158.2(8) . . . . ?
Na1 N8 C23 C22 115.2(9) . . . . ?
C19 N7 C23 N8 -179.3(7) . . . . ?
Na2 N7 C23 N8 -26.1(7) . . . . ?
C19 N7 C23 C22 4.8(12) . . . . ?
Na2 N7 C23 C22 158.0(7) . . . . ?
C21 C22 C23 N8 179.9(8) . . . . ?
C21 C22 C23 N7 -4.8(13) . . . . ?
C28 N9 C24 N8 172.6(7) . . . . ?
Na1 N9 C24 N8 -1.5(7) . . . . ?
C28 N9 C24 C25 -1.3(12) . . . . ?
Na1 N9 C24 C25 -175.5(7) . . . . ?
C23 N8 C24 N9 154.4(7) . . . . ?
Na2 N8 C24 N9 -85.6(8) . . . . ?
Na1 N8 C24 N9 1.5(7) . . . . ?
C23 N8 C24 C25 -31.8(12) . . . . ?
Na2 N8 C24 C25 88.2(9) . . . . ?
Na1 N8 C24 C25 175.3(7) . . . . ?
N9 C24 C25 C26 0.2(13) . . . . ?
N8 C24 C25 C26 -173.2(8) . . . . ?
C24 C25 C26 C27 1.1(14) . . . . ?
C25 C26 C27 C28 -1.2(13) . . . . ?
C24 N9 C28 C27 1.2(13) . . . . ?
Na1 N9 C28 C27 171.1(7) . . . . ?
C26 C27 C28 N9 0.1(13) . . . . ?
C33 N12 C29 C30 -1.1(13) . . . . ?
Na2 N12 C29 C30 -173.8(7) . . . . ?
N12 C29 C30 C31 -0.3(14) . . . . ?
C29 C30 C31 C32 0.6(14) . . . . ?
C30 C31 C32 C33 0.5(14) . . . . ?
C29 N12 C33 N11 -171.9(7) . . . . ?
Na2 N12 C33 N11 3.6(8) . . . . ?
C29 N12 C33 C32 2.3(12) . . . . ?
Na2 N12 C33 C32 177.7(7) . . . . ?
C34 N11 C33 N12 -149.5(8) . . . . ?
Na2 N11 C33 N12 -3.3(7) . . . . ?
Na1 N11 C33 N12 73.7(11) . . . . ?
C34 N11 C33 C32 36.6(12) . . . . ?
Na2 N11 C33 C32 -177.3(8) . . . . ?
Na1 N11 C33 C32 -100.3(10) . . . . ?
C31 C32 C33 N12 -2.0(13) . . . . ?
C31 C32 C33 N11 171.6(8) . . . . ?
C38 N10 C34 N11 -171.1(8) . . . . ?
Na1 N10 C34 N11 5.1(8) . . . . ?
C38 N10 C34 C35 2.2(13) . . . . ?
Na1 N10 C34 C35 178.4(7) . . . . ?
C33 N11 C34 N10 -158.2(8) . . . . ?
Na2 N11 C34 N10 72.6(9) . . . . ?
Na1 N11 C34 N10 -4.6(7) . . . . ?
C33 N11 C34 C35 29.0(13) . . . . ?
Na2 N11 C34 C35 -100.2(10) . . . . ?
Na1 N11 C34 C35 -177.4(8) . . . . ?
N10 C34 C35 C36 -2.6(13) . . . . ?
N11 C34 C35 C36 169.8(9) . . . . ?
C34 C35 C36 C37 1.3(14) . . . . ?
C35 C36 C37 C38 0.3(15) . . . . ?
C34 N10 C38 C37 -0.6(14) . . . . ?
Na1 N10 C38 C37 -174.7(7) . . . . ?
C36 C37 C38 N10 -0.6(15) . . . . ?
N8 Na2 N5A C14A -14.2(13) . . . . ?
N12 Na2 N5A C14A 147.9(11) . . . . ?
N7 Na2 N5A C14A 37.2(12) . . . . ?
N4 Na2 N5A C14A -104.6(12) . . . . ?
N11 Na2 N5A C14A -156.9(11) . . . . ?
N5 Na2 N5A C14A 10(2) . . . . ?
Na1 Na2 N5A C14A -39.1(16) . . . . ?
N8 Na2 N5A C15A -136.4(12) . . . . ?
N12 Na2 N5A C15A 25.7(13) . . . . ?
N7 Na2 N5A C15A -85.0(13) . . . . ?
N4 Na2 N5A C15A 133.1(13) . . . . ?
N11 Na2 N5A C15A 80.9(14) . . . . ?
N5 Na2 N5A C15A -112(3) . . . . ?
Na1 Na2 N5A C15A -161.4(9) . . . . ?
N8 Na2 N5A C13A 104.9(11) . . . . ?
N12 Na2 N5A C13A -93.0(11) . . . . ?
N7 Na2 N5A C13A 156.3(11) . . . . ?
N4 Na2 N5A C13A 14.4(10) . . . . ?
N11 Na2 N5A C13A -37.8(15) . . . . ?
N5 Na2 N5A C13A 129(3) . . . . ?
Na1 Na2 N5A C13A 79.9(14) . . . . ?
C14A N5A C15A C16A -67(2) . . . . ?
C13A N5A C15A C16A 177.8(19) . . . . ?
Na2 N5A C15A C16A 53(2) . . . . ?
N5A C15A C16A N6A -176.6(17) . . . . ?
C15A C16A N6A C17A 85(3) . . . . ?
C15A C16A N6A C18A -159(2) . . . . ?
C14A N5A C13A C12 73(2) . . . . ?
C15A N5A C13A C12 -173.2(17) . . . . ?
Na2 N5A C13A C12 -41.4(17) . . . . ?
N4 C12 C13A N5A 61.6(18) . . . . ?
C13 C12 C13A N5A -37(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        70.00
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.862
_refine_diff_density_min         -0.963
_refine_diff_density_rms         0.170
_database_code_depnum_ccdc_archive 'CCDC 992383'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_jtjg25b

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H56 N10 Na2 O2'
_chemical_formula_sum            'C36 H56 N10 Na2 O2'
_chemical_formula_weight         706.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c 21'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y+1/2, z'
'x, -y+1/2, z+1/2'

_cell_length_a                   15.8743(8)
_cell_length_b                   12.4146(7)
_cell_length_c                   19.8597(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3913.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    10026
_cell_measurement_theta_min      2.9176
_cell_measurement_theta_max      30.0992

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1520
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.91838
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
Disordered ligand modelled over two sites.

DFIX used to restrain bond lengths and SIMU and DELU restraints
were used to normalise the displacement ellipsoids of the
disordered group.
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, E'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            36891
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_av_sigmaI/netI    0.0672
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.92
_diffrn_reflns_theta_max         28.00
_reflns_number_total             9425
_reflns_number_gt                6569
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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 > 2σ(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.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1220P)²+1.8429P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.2(5)
_refine_ls_number_reflns         9425
_refine_ls_number_parameters     494
_refine_ls_number_restraints     191
_refine_ls_R_factor_all          0.1119
_refine_ls_R_factor_gt           0.0769
_refine_ls_wR_factor_ref         0.2266
_refine_ls_wR_factor_gt          0.1970
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Na1 Na 0.65217(8) 0.88521(11) 0.26165(7) 0.0280(3) Uani 1 1 d . . .
Na2 Na 0.84064(10) 0.90083(13) 0.22546(11) 0.0483(5) Uani 1 1 d . . .
O2 O 0.51298(15) 0.9296(2) 0.21892(12) 0.0300(5) Uani 1 1 d . . .
N1 N 0.9564(2) 0.8257(3) 0.1602(2) 0.0597(11) Uani 1 1 d DU A .
N3 N 0.54542(19) 0.7702(3) 0.32000(15) 0.0301(7) Uani 1 1 d . . .
N4 N 0.5349(2) 1.0752(3) 0.05898(16) 0.0402(8) Uani 1 1 d . . .
N5 N 0.8105(2) 1.0663(3) 0.16083(18) 0.0371(7) Uani 1 1 d . A .
N6 N 0.74632(19) 1.0454(2) 0.26301(17) 0.0321(7) Uani 1 1 d . A .
N7 N 0.6700(2) 1.0152(3) 0.35898(17) 0.0337(7) Uani 1 1 d . A .
N8 N 0.7199(2) 0.7932(3) 0.15225(18) 0.0414(8) Uani 1 1 d . A .
N9 N 0.76020(19) 0.7348(2) 0.25539(15) 0.0288(6) Uani 1 1 d . A .
N10 N 0.7377(2) 0.5604(3) 0.30341(16) 0.0322(7) Uani 1 1 d . A .
O1 O 0.9647(10) 0.9481(13) 0.2802(7) 0.099(3) Uani 0.485(4) 1 d PDU A 1
C1 C 0.9254(10) 0.8103(12) 0.0914(5) 0.088(2) Uani 0.485(4) 1 d PDU A 1
H1A H 0.9732 0.7973 0.0612 0.132 Uiso 0.485(4) 1 calc PR A 1
H1B H 0.8951 0.8749 0.0768 0.132 Uiso 0.485(4) 1 calc PR A 1
H1C H 0.8873 0.7482 0.0902 0.132 Uiso 0.485(4) 1 calc PR A 1
C2 C 0.9840(8) 0.7289(9) 0.1943(8) 0.084(2) Uani 0.485(4) 1 d PDU A 1
H2A H 1.0371 0.7041 0.1745 0.126 Uiso 0.485(4) 1 calc PR A 1
H2B H 0.9411 0.6726 0.1893 0.126 Uiso 0.485(4) 1 calc PR A 1
H2C H 0.9925 0.7443 0.2422 0.126 Uiso 0.485(4) 1 calc PR A 1
C3 C 1.0220(6) 0.9130(9) 0.1638(7) 0.0746(19) Uani 0.485(4) 1 d PDU A 1
H3A H 1.0025 0.9766 0.1381 0.090 Uiso 0.485(4) 1 calc PR A 1
H3B H 1.0749 0.8871 0.1430 0.090 Uiso 0.485(4) 1 calc PR A 1
C4 C 1.0392(11) 0.946(2) 0.2389(8) 0.105(3) Uani 0.485(4) 1 d PDU A 1
H4A H 1.0802 0.8951 0.2587 0.126 Uiso 0.485(4) 1 calc PR A 1
H4B H 1.0653 1.0187 0.2395 0.126 Uiso 0.485(4) 1 calc PR A 1
C5 C 0.9622(9) 1.0418(11) 0.3235(6) 0.082(2) Uani 0.485(4) 1 d PDU A 1
H5A H 0.9031 1.0631 0.3325 0.099 Uiso 0.485(4) 1 calc PR A 1
H5B H 0.9916 1.1032 0.3020 0.099 Uiso 0.485(4) 1 calc PR A 1
C6 C 1.0050(9) 1.0112(11) 0.3870(5) 0.073(2) Uani 0.485(4) 1 d PDU A 1
H6A H 1.0545 0.9689 0.3721 0.087 Uiso 0.485(4) 1 calc PR A 1
H6B H 1.0281 1.0799 0.4043 0.087 Uiso 0.485(4) 1 calc PR A 1
N2 N 0.9759(7) 0.9553(8) 0.4470(5) 0.0770(18) Uani 0.485(4) 1 d PDU A 1
C7 C 0.9978(12) 0.8409(9) 0.4363(14) 0.102(3) Uani 0.485(4) 1 d PDU A 1
H7A1 H 0.9897 0.8009 0.4783 0.153 Uiso 0.485(4) 1 calc PR A 1
H7A2 H 1.0568 0.8354 0.4222 0.153 Uiso 0.485(4) 1 calc PR A 1
H7A3 H 0.9614 0.8105 0.4013 0.153 Uiso 0.485(4) 1 calc PR A 1
C8 C 0.8820(9) 0.962(2) 0.4492(13) 0.087(3) Uani 0.485(4) 1 d PDU A 1
H8A H 0.8649 1.0137 0.4837 0.131 Uiso 0.485(4) 1 calc PR A 1
H8B H 0.8588 0.8908 0.4599 0.131 Uiso 0.485(4) 1 calc PR A 1
H8C H 0.8608 0.9853 0.4052 0.131 Uiso 0.485(4) 1 calc PR A 1
C9 C 0.5277(3) 0.6710(3) 0.2837(2) 0.0405(9) Uani 1 1 d . . .
H9A H 0.5164 0.6877 0.2363 0.061 Uiso 1 1 calc R . .
H9B H 0.4783 0.6358 0.3035 0.061 Uiso 1 1 calc R . .
H9C H 0.5764 0.6228 0.2867 0.061 Uiso 1 1 calc R . .
C10 C 0.5707(3) 0.7426(4) 0.38864(19) 0.0395(9) Uani 1 1 d . . .
H10A H 0.5826 0.8087 0.4138 0.059 Uiso 1 1 calc R . .
H10B H 0.6214 0.6976 0.3873 0.059 Uiso 1 1 calc R . .
H10C H 0.5251 0.7030 0.4108 0.059 Uiso 1 1 calc R . .
C11 C 0.4728(2) 0.8423(3) 0.32152(19) 0.0325(8) Uani 1 1 d . . .
H11A H 0.4872 0.9063 0.3489 0.039 Uiso 1 1 calc R . .
H11B H 0.4254 0.8049 0.3439 0.039 Uiso 1 1 calc R . .
C12 C 0.4446(2) 0.8790(3) 0.2533(2) 0.0319(8) Uani 1 1 d . . .
H12A H 0.4244 0.8165 0.2270 0.038 Uiso 1 1 calc R . .
H12B H 0.3974 0.9306 0.2581 0.038 Uiso 1 1 calc R . .
C13 C 0.4851(2) 0.9742(3) 0.15624(19) 0.0321(8) Uani 1 1 d . . .
H13A H 0.4445 1.0333 0.1645 0.038 Uiso 1 1 calc R . .
H13B H 0.4568 0.9182 0.1290 0.038 Uiso 1 1 calc R . .
C14 C 0.5614(3) 1.0167(4) 0.1192(2) 0.0411(10) Uani 1 1 d . . .
H14A H 0.5938 1.0653 0.1491 0.049 Uiso 1 1 calc R . .
H14B H 0.5984 0.9559 0.1063 0.049 Uiso 1 1 calc R . .
C15 C 0.5159(3) 1.1862(4) 0.0757(2) 0.0488(11) Uani 1 1 d . . .
H15A H 0.4704 1.1883 0.1091 0.073 Uiso 1 1 calc R . .
H15B H 0.4981 1.2246 0.0350 0.073 Uiso 1 1 calc R . .
H15C H 0.5662 1.2208 0.0943 0.073 Uiso 1 1 calc R . .
C16 C 0.5993(3) 1.0703(5) 0.0079(2) 0.0543(12) Uani 1 1 d . . .
H16A H 0.6079 0.9952 -0.0057 0.081 Uiso 1 1 calc R . .
H16B H 0.6521 1.0994 0.0260 0.081 Uiso 1 1 calc R . .
H16C H 0.5818 1.1128 -0.0312 0.081 Uiso 1 1 calc R . .
C17 C 0.8246(3) 1.1242(4) 0.1048(2) 0.0419(10) Uani 1 1 d . . .
H17 H 0.8549 1.0902 0.0695 0.050 Uiso 1 1 calc R A .
C18 C 0.7992(3) 1.2266(4) 0.0948(2) 0.0455(11) Uani 1 1 d . A .
H18 H 0.8111 1.2633 0.0539 0.055 Uiso 1 1 calc R . .
C19 C 0.7547(3) 1.2765(4) 0.1468(3) 0.0463(11) Uani 1 1 d . . .
H19 H 0.7357 1.3487 0.1417 0.056 Uiso 1 1 calc R A .
C20 C 0.7383(2) 1.2208(3) 0.2056(2) 0.0393(10) Uani 1 1 d . A .
H20 H 0.7088 1.2546 0.2414 0.047 Uiso 1 1 calc R . .
C21 C 0.7658(2) 1.1134(3) 0.2116(2) 0.0308(8) Uani 1 1 d . . .
C22 C 0.7214(2) 1.0822(3) 0.3247(2) 0.0299(8) Uani 1 1 d . . .
C23 C 0.7503(3) 1.1799(3) 0.3553(2) 0.0385(9) Uani 1 1 d . A .
H23 H 0.7864 1.2275 0.3314 0.046 Uiso 1 1 calc R . .
C24 C 0.7249(3) 1.2037(3) 0.4196(2) 0.0437(10) Uani 1 1 d . . .
H24 H 0.7444 1.2677 0.4406 0.052 Uiso 1 1 calc R A .
C25 C 0.6715(3) 1.1359(4) 0.4540(2) 0.0457(11) Uani 1 1 d . A .
H25 H 0.6525 1.1526 0.4981 0.055 Uiso 1 1 calc R . .
C26 C 0.6466(3) 1.0424(3) 0.4217(2) 0.0392(9) Uani 1 1 d . . .
H26 H 0.6107 0.9944 0.4454 0.047 Uiso 1 1 calc R A .
C27 C 0.7085(3) 0.7802(4) 0.0865(2) 0.0495(12) Uani 1 1 d . . .
H27 H 0.6974 0.8424 0.0601 0.059 Uiso 1 1 calc R A .
C28 C 0.7116(3) 0.6822(4) 0.0543(2) 0.0473(11) Uani 1 1 d . A .
H28 H 0.7025 0.6769 0.0072 0.057 Uiso 1 1 calc R . .
C29 C 0.7283(3) 0.5929(4) 0.0921(2) 0.0429(10) Uani 1 1 d . . .
H29 H 0.7302 0.5238 0.0717 0.051 Uiso 1 1 calc R A .
C30 C 0.7424(3) 0.6040(3) 0.1603(2) 0.0372(9) Uani 1 1 d . A .
H30 H 0.7535 0.5423 0.1871 0.045 Uiso 1 1 calc R . .
C31 C 0.7402(2) 0.7066(3) 0.19004(19) 0.0294(8) Uani 1 1 d . . .
C32 C 0.7670(2) 0.6619(3) 0.30649(18) 0.0299(8) Uani 1 1 d . . .
C33 C 0.8050(3) 0.7009(4) 0.3663(2) 0.0443(10) Uani 1 1 d . A .
H33 H 0.8274 0.7718 0.3680 0.053 Uiso 1 1 calc R . .
C34 C 0.8090(3) 0.6350(4) 0.4219(2) 0.0509(11) Uani 1 1 d . . .
H34 H 0.8328 0.6608 0.4627 0.061 Uiso 1 1 calc R A .
C35 C 0.7781(3) 0.5310(4) 0.4181(2) 0.0442(10) Uani 1 1 d . A .
H35 H 0.7807 0.4838 0.4557 0.053 Uiso 1 1 calc R . .
C36 C 0.7439(2) 0.4986(3) 0.3586(2) 0.0374(9) Uani 1 1 d . . .
H36 H 0.7229 0.4270 0.3560 0.045 Uiso 1 1 calc R A .
C2A C 0.9428(8) 0.7157(7) 0.1331(8) 0.084(2) Uani 0.515(4) 1 d PDU A 2
H2A1 H 0.9287 0.7202 0.0852 0.126 Uiso 0.515(4) 1 calc PR A 2
H2A2 H 0.8964 0.6811 0.1575 0.126 Uiso 0.515(4) 1 calc PR A 2
H2A3 H 0.9942 0.6731 0.1388 0.126 Uiso 0.515(4) 1 calc PR A 2
C1A C 0.9798(11) 0.8873(10) 0.0998(6) 0.088(2) Uani 0.515(4) 1 d PDU A 2
H1A1 H 0.9319 0.8896 0.0687 0.132 Uiso 0.515(4) 1 calc PR A 2
H1A2 H 1.0278 0.8524 0.0777 0.132 Uiso 0.515(4) 1 calc PR A 2
H1A3 H 0.9953 0.9608 0.1127 0.132 Uiso 0.515(4) 1 calc PR A 2
C3A C 1.0278(5) 0.8070(10) 0.2061(6) 0.0746(19) Uani 0.515(4) 1 d PDU A 2
H3A1 H 1.0752 0.7719 0.1824 0.090 Uiso 0.515(4) 1 calc PR A 2
H3A2 H 1.0108 0.7616 0.2447 0.090 Uiso 0.515(4) 1 calc PR A 2
O1A O 0.9863(9) 0.9768(13) 0.2650(6) 0.099(3) Uani 0.515(4) 1 d PDU A 2
C4A C 1.0518(11) 0.9205(14) 0.2293(11) 0.105(3) Uani 0.515(4) 1 d PDU A 2
H4A1 H 1.1019 0.9154 0.2589 0.126 Uiso 0.515(4) 1 calc PR A 2
H4A2 H 1.0679 0.9635 0.1894 0.126 Uiso 0.515(4) 1 calc PR A 2
C5A C 1.0238(8) 1.0258(12) 0.3227(5) 0.082(2) Uani 0.515(4) 1 d PDU A 2
H5A1 H 1.0448 1.0988 0.3115 0.099 Uiso 0.515(4) 1 calc PR A 2
H5A2 H 1.0716 0.9819 0.3392 0.099 Uiso 0.515(4) 1 calc PR A 2
C6A C 0.9549(8) 1.0322(9) 0.3759(5) 0.073(2) Uani 0.515(4) 1 d PDU A 2
H6A1 H 0.9730 1.0812 0.4125 0.087 Uiso 0.515(4) 1 calc PR A 2
H6A2 H 0.9031 1.0625 0.3555 0.087 Uiso 0.515(4) 1 calc PR A 2
N2A N 0.9362(6) 0.9256(8) 0.4042(5) 0.0770(18) Uani 0.515(4) 1 d PDU A 2
C7A C 1.0109(9) 0.8703(12) 0.4275(13) 0.102(3) Uani 0.515(4) 1 d PDU A 2
H7A H 1.0071 0.8589 0.4762 0.153 Uiso 0.515(4) 1 calc PR A 2
H7B H 1.0607 0.9140 0.4173 0.153 Uiso 0.515(4) 1 calc PR A 2
H7C H 1.0155 0.8005 0.4047 0.153 Uiso 0.515(4) 1 calc PR A 2
C8A C 0.8734(12) 0.9425(19) 0.4583(11) 0.087(3) Uani 0.515(4) 1 d PDU A 2
H8A1 H 0.8293 0.9914 0.4423 0.131 Uiso 0.515(4) 1 calc PR A 2
H8A2 H 0.9012 0.9742 0.4977 0.131 Uiso 0.515(4) 1 calc PR A 2
H8A3 H 0.8483 0.8733 0.4708 0.131 Uiso 0.515(4) 1 calc PR A 2


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 O2 2.430(3) . ?
Na1 N6 2.488(3) . ?
Na1 N3 2.501(3) . ?
Na1 N7 2.535(4) . ?
Na1 N9 2.538(3) . ?
Na1 N8 2.680(4) . ?
Na2 O1 2.326(16) . ?
Na2 N1 2.434(4) . ?
Na2 N6 2.454(3) . ?
Na2 N5 2.470(4) . ?
Na2 N9 2.496(3) . ?
Na2 O1A 2.618(13) . ?
Na2 N8 2.752(4) . ?
O2 C12 1.429(4) . ?
O2 C13 1.433(4) . ?
N1 C2 1.448(9) . ?
N1 C1 1.465(9) . ?
N1 C1A 1.472(8) . ?
N1 C3A 1.473(8) . ?
N1 C2A 1.483(8) . ?
N1 C3 1.505(8) . ?
N3 C9 1.454(5) . ?
N3 C11 1.460(5) . ?
N3 C10 1.462(5) . ?
N4 C16 1.442(6) . ?
N4 C15 1.449(6) . ?
N4 C14 1.463(5) . ?
N5 C17 1.343(5) . ?
N5 C21 1.364(5) . ?
N6 C21 1.360(5) . ?
N6 C22 1.366(5) . ?
N7 C26 1.343(5) . ?
N7 C22 1.349(5) . ?
N8 C27 1.328(6) . ?
N8 C31 1.350(5) . ?
N9 C32 1.364(5) . ?
N9 C31 1.382(5) . ?
N10 C36 1.343(5) . ?
N10 C32 1.345(5) . ?
O1 C4 1.440(9) . ?
O1 C5 1.448(9) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.572(10) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.483(9) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 N2 1.455(9) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
N2 C7 1.478(9) . ?
N2 C8 1.493(10) . ?
C7 H7A1 0.9800 . ?
C7 H7A2 0.9800 . ?
C7 H7A3 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.498(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.511(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.349(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.397(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.382(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.409(5) . ?
C20 H20 0.9500 . ?
C22 C23 1.432(5) . ?
C23 C24 1.372(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.376(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.384(6) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.375(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.365(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.379(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.405(5) . ?
C30 H30 0.9500 . ?
C32 C33 1.418(6) . ?
C33 C34 1.377(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.383(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.363(6) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C2A H2A1 0.9800 . ?
C2A H2A2 0.9800 . ?
C2A H2A3 0.9800 . ?
C1A H1A1 0.9800 . ?
C1A H1A2 0.9800 . ?
C1A H1A3 0.9800 . ?
C3A C4A 1.531(10) . ?
C3A H3A1 0.9900 . ?
C3A H3A2 0.9900 . ?
O1A C5A 1.429(9) . ?
O1A C4A 1.439(9) . ?
C4A H4A1 0.9900 . ?
C4A H4A2 0.9900 . ?
C5A C6A 1.524(9) . ?
C5A H5A1 0.9900 . ?
C5A H5A2 0.9900 . ?
C6A N2A 1.468(8) . ?
C6A H6A1 0.9900 . ?
C6A H6A2 0.9900 . ?
N2A C7A 1.446(9) . ?
N2A C8A 1.481(9) . ?
C7A H7A 0.9800 . ?
C7A H7B 0.9800 . ?
C7A H7C 0.9800 . ?
C8A H8A1 0.9800 . ?
C8A H8A2 0.9800 . ?
C8A H8A3 0.9800 . ?

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
O2 Na1 N6 111.63(11) . . ?
O2 Na1 N3 71.06(10) . . ?
N6 Na1 N3 149.14(12) . . ?
O2 Na1 N7 102.93(11) . . ?
N6 Na1 N7 54.23(11) . . ?
N3 Na1 N7 94.91(12) . . ?
O2 Na1 N9 139.81(11) . . ?
N6 Na1 N9 100.53(11) . . ?
N3 Na1 N9 93.47(11) . . ?
N7 Na1 N9 115.49(11) . . ?
O2 Na1 N8 100.24(11) . . ?
N6 Na1 N8 96.23(12) . . ?
N3 Na1 N8 113.85(12) . . ?
N7 Na1 N8 147.69(12) . . ?
N9 Na1 N8 51.39(10) . . ?
O1 Na2 N1 72.9(4) . . ?
O1 Na2 N6 101.0(4) . . ?
N1 Na2 N6 154.53(15) . . ?
O1 Na2 N5 101.4(4) . . ?
N1 Na2 N5 100.85(14) . . ?
N6 Na2 N5 55.34(12) . . ?
O1 Na2 N9 122.0(4) . . ?
N1 Na2 N9 101.32(13) . . ?
N6 Na2 N9 102.68(11) . . ?
N5 Na2 N9 135.37(13) . . ?
O1 Na2 O1A 11.6(6) . . ?
N1 Na2 O1A 68.4(3) . . ?
N6 Na2 O1A 100.6(4) . . ?
N5 Na2 O1A 91.6(4) . . ?
N9 Na2 O1A 132.7(4) . . ?
O1 Na2 N8 163.7(4) . . ?
N1 Na2 N8 93.33(14) . . ?
N6 Na2 N8 95.21(12) . . ?
N5 Na2 N8 89.66(12) . . ?
N9 Na2 N8 50.87(10) . . ?
O1A Na2 N8 161.6(3) . . ?
C12 O2 C13 110.6(3) . . ?
C12 O2 Na1 115.1(2) . . ?
C13 O2 Na1 132.2(2) . . ?
C2 N1 C1 115.5(10) . . ?
C2 N1 C1A 137.4(9) . . ?
C1 N1 C1A 52.5(8) . . ?
C2 N1 C3A 49.2(7) . . ?
C1 N1 C3A 144.6(8) . . ?
C1A N1 C3A 113.1(9) . . ?
C2 N1 C2A 56.6(9) . . ?
C1 N1 C2A 59.5(8) . . ?
C1A N1 C2A 102.6(9) . . ?
C3A N1 C2A 101.1(8) . . ?
C2 N1 C3 111.5(8) . . ?
C1 N1 C3 111.7(8) . . ?
C1A N1 C3 59.3(8) . . ?
C3A N1 C3 63.3(7) . . ?
C2A N1 C3 141.3(7) . . ?
C2 N1 Na2 107.3(6) . . ?
C1 N1 Na2 107.1(6) . . ?
C1A N1 Na2 115.2(6) . . ?
C3A N1 Na2 108.1(5) . . ?
C2A N1 Na2 115.9(5) . . ?
C3 N1 Na2 102.8(5) . . ?
C9 N3 C11 112.1(3) . . ?
C9 N3 C10 108.5(3) . . ?
C11 N3 C10 109.9(3) . . ?
C9 N3 Na1 112.6(2) . . ?
C11 N3 Na1 101.2(2) . . ?
C10 N3 Na1 112.3(2) . . ?
C16 N4 C15 110.5(4) . . ?
C16 N4 C14 110.5(3) . . ?
C15 N4 C14 110.2(3) . . ?
C17 N5 C21 118.0(4) . . ?
C17 N5 Na2 147.5(3) . . ?
C21 N5 Na2 94.1(2) . . ?
C21 N6 C22 122.2(3) . . ?
C21 N6 Na2 94.9(2) . . ?
C22 N6 Na2 133.9(3) . . ?
C21 N6 Na1 128.6(2) . . ?
C22 N6 Na1 95.9(2) . . ?
Na2 N6 Na1 77.19(10) . . ?
C26 N7 C22 118.7(3) . . ?
C26 N7 Na1 146.8(3) . . ?
C22 N7 Na1 94.3(2) . . ?
C27 N8 C31 118.8(4) . . ?
C27 N8 Na1 142.6(3) . . ?
C31 N8 Na1 89.1(2) . . ?
C27 N8 Na2 132.4(3) . . ?
C31 N8 Na2 85.8(2) . . ?
Na1 N8 Na2 69.14(10) . . ?
C32 N9 C31 123.3(3) . . ?
C32 N9 Na2 133.2(2) . . ?
C31 N9 Na2 95.9(2) . . ?
C32 N9 Na1 120.3(2) . . ?
C31 N9 Na1 94.4(2) . . ?
Na2 N9 Na1 75.52(10) . . ?
C36 N10 C32 118.3(3) . . ?
C4 O1 C5 112.0(11) . . ?
C4 O1 Na2 115.2(10) . . ?
C5 O1 Na2 117.2(11) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
N1 C3 C4 110.8(11) . . ?
N1 C3 H3A 109.5 . . ?
C4 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
O1 C4 C3 113.7(13) . . ?
O1 C4 H4A 108.8 . . ?
C3 C4 H4A 108.8 . . ?
O1 C4 H4B 108.8 . . ?
C3 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
O1 C5 C6 106.7(12) . . ?
O1 C5 H5A 110.4 . . ?
C6 C5 H5A 110.4 . . ?
O1 C5 H5B 110.4 . . ?
C6 C5 H5B 110.4 . . ?
H5A C5 H5B 108.6 . . ?
N2 C6 C5 132.4(12) . . ?
N2 C6 H6A 104.1 . . ?
C5 C6 H6A 104.1 . . ?
N2 C6 H6B 104.1 . . ?
C5 C6 H6B 104.1 . . ?
H6A C6 H6B 105.5 . . ?
C6 N2 C7 105.4(10) . . ?
C6 N2 C8 108.3(10) . . ?
C7 N2 C8 106.9(11) . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 C12 113.8(3) . . ?
N3 C11 H11A 108.8 . . ?
C12 C11 H11A 108.8 . . ?
N3 C11 H11B 108.8 . . ?
C12 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
O2 C12 C11 109.8(3) . . ?
O2 C12 H12A 109.7 . . ?
C11 C12 H12A 109.7 . . ?
O2 C12 H12B 109.7 . . ?
C11 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
O2 C13 C14 108.1(3) . . ?
O2 C13 H13A 110.1 . . ?
C14 C13 H13A 110.1 . . ?
O2 C13 H13B 110.1 . . ?
C14 C13 H13B 110.1 . . ?
H13A C13 H13B 108.4 . . ?
N4 C14 C13 109.9(3) . . ?
N4 C14 H14A 109.7 . . ?
C13 C14 H14A 109.7 . . ?
N4 C14 H14B 109.7 . . ?
C13 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
N4 C15 H15A 109.5 . . ?
N4 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N4 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C16 H16A 109.5 . . ?
N4 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N4 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N5 C17 C18 125.3(4) . . ?
N5 C17 H17 117.4 . . ?
C18 C17 H17 117.4 . . ?
C17 C18 C19 117.4(4) . . ?
C17 C18 H18 121.3 . . ?
C19 C18 H18 121.3 . . ?
C20 C19 C18 119.9(4) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C21 119.2(4) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
N6 C21 N5 114.1(3) . . ?
N6 C21 C20 125.5(4) . . ?
N5 C21 C20 120.2(4) . . ?
N7 C22 N6 115.0(3) . . ?
N7 C22 C23 120.1(4) . . ?
N6 C22 C23 124.8(4) . . ?
C24 C23 C22 118.9(4) . . ?
C24 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
C23 C24 C25 120.8(4) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C24 C25 C26 117.3(4) . . ?
C24 C25 H25 121.3 . . ?
C26 C25 H25 121.3 . . ?
N7 C26 C25 124.2(4) . . ?
N7 C26 H26 117.9 . . ?
C25 C26 H26 117.9 . . ?
N8 C27 C28 124.1(4) . . ?
N8 C27 H27 117.9 . . ?
C28 C27 H27 117.9 . . ?
C29 C28 C27 118.0(4) . . ?
C29 C28 H28 121.0 . . ?
C27 C28 H28 121.0 . . ?
C28 C29 C30 119.4(4) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 H29 120.3 . . ?
C29 C30 C31 120.0(4) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
N8 C31 N9 112.1(3) . . ?
N8 C31 C30 119.6(3) . . ?
N9 C31 C30 128.3(3) . . ?
N10 C32 N9 124.1(3) . . ?
N10 C32 C33 120.3(3) . . ?
N9 C32 C33 115.6(3) . . ?
C34 C33 C32 119.3(4) . . ?
C34 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
C33 C34 C35 119.7(4) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C36 C35 C34 117.7(4) . . ?
C36 C35 H35 121.2 . . ?
C34 C35 H35 121.2 . . ?
N10 C36 C35 124.7(4) . . ?
N10 C36 H36 117.6 . . ?
C35 C36 H36 117.6 . . ?
N1 C2A H2A1 109.5 . . ?
N1 C2A H2A2 109.5 . . ?
H2A1 C2A H2A2 109.5 . . ?
N1 C2A H2A3 109.5 . . ?
H2A1 C2A H2A3 109.5 . . ?
H2A2 C2A H2A3 109.5 . . ?
N1 C1A H1A1 109.5 . . ?
N1 C1A H1A2 109.5 . . ?
H1A1 C1A H1A2 109.5 . . ?
N1 C1A H1A3 109.5 . . ?
H1A1 C1A H1A3 109.5 . . ?
H1A2 C1A H1A3 109.5 . . ?
N1 C3A C4A 103.5(10) . . ?
N1 C3A H3A1 111.1 . . ?
C4A C3A H3A1 111.1 . . ?
N1 C3A H3A2 111.1 . . ?
C4A C3A H3A2 111.1 . . ?
H3A1 C3A H3A2 109.0 . . ?
C5A O1A C4A 107.5(11) . . ?
C5A O1A Na2 139.7(8) . . ?
C4A O1A Na2 108.4(9) . . ?
O1A C4A C3A 114.5(14) . . ?
O1A C4A H4A1 108.6 . . ?
C3A C4A H4A1 108.6 . . ?
O1A C4A H4A2 108.6 . . ?
C3A C4A H4A2 108.6 . . ?
H4A1 C4A H4A2 107.6 . . ?
O1A C5A C6A 106.2(10) . . ?
O1A C5A H5A1 110.5 . . ?
C6A C5A H5A1 110.5 . . ?
O1A C5A H5A2 110.5 . . ?
C6A C5A H5A2 110.5 . . ?
H5A1 C5A H5A2 108.7 . . ?
N2A C6A C5A 111.3(10) . . ?
N2A C6A H6A1 109.4 . . ?
C5A C6A H6A1 109.4 . . ?
N2A C6A H6A2 109.4 . . ?
C5A C6A H6A2 109.4 . . ?
H6A1 C6A H6A2 108.0 . . ?
C7A N2A C6A 112.6(9) . . ?
C7A N2A C8A 112.8(11) . . ?
C6A N2A C8A 106.6(10) . . ?
N2A C7A H7A 109.5 . . ?
N2A C7A H7B 109.5 . . ?
H7A C7A H7B 109.5 . . ?
N2A C7A H7C 109.5 . . ?
H7A C7A H7C 109.5 . . ?
H7B C7A H7C 109.5 . . ?
N2A C8A H8A1 109.5 . . ?
N2A C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
N2A C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N6 Na1 O2 C12 -140.2(2) . . . . ?
N3 Na1 O2 C12 7.0(2) . . . . ?
N7 Na1 O2 C12 -83.8(2) . . . . ?
N9 Na1 O2 C12 79.1(3) . . . . ?
N8 Na1 O2 C12 118.9(2) . . . . ?
N6 Na1 O2 C13 58.3(3) . . . . ?
N3 Na1 O2 C13 -154.5(3) . . . . ?
N7 Na1 O2 C13 114.6(3) . . . . ?
N9 Na1 O2 C13 -82.4(3) . . . . ?
N8 Na1 O2 C13 -42.7(3) . . . . ?
O1 Na2 N1 C2 78.7(8) . . . . ?
N6 Na2 N1 C2 158.2(7) . . . . ?
N5 Na2 N1 C2 177.4(7) . . . . ?
N9 Na2 N1 C2 -41.6(7) . . . . ?
O1A Na2 N1 C2 90.0(8) . . . . ?
N8 Na2 N1 C2 -92.3(7) . . . . ?
O1 Na2 N1 C1 -156.8(8) . . . . ?
N6 Na2 N1 C1 -77.3(8) . . . . ?
N5 Na2 N1 C1 -58.0(7) . . . . ?
N9 Na2 N1 C1 83.0(7) . . . . ?
O1A Na2 N1 C1 -145.4(8) . . . . ?
N8 Na2 N1 C1 32.2(7) . . . . ?
O1 Na2 N1 C1A -100.8(8) . . . . ?
N6 Na2 N1 C1A -21.3(9) . . . . ?
N5 Na2 N1 C1A -2.0(7) . . . . ?
N9 Na2 N1 C1A 139.0(7) . . . . ?
O1A Na2 N1 C1A -89.4(8) . . . . ?
N8 Na2 N1 C1A 88.2(7) . . . . ?
O1 Na2 N1 C3A 26.9(7) . . . . ?
N6 Na2 N1 C3A 106.4(6) . . . . ?
N5 Na2 N1 C3A 125.6(5) . . . . ?
N9 Na2 N1 C3A -93.4(6) . . . . ?
O1A Na2 N1 C3A 38.2(7) . . . . ?
N8 Na2 N1 C3A -144.1(5) . . . . ?
O1 Na2 N1 C2A 139.4(9) . . . . ?
N6 Na2 N1 C2A -141.1(8) . . . . ?
N5 Na2 N1 C2A -121.9(8) . . . . ?
N9 Na2 N1 C2A 19.2(8) . . . . ?
O1A Na2 N1 C2A 150.8(9) . . . . ?
N8 Na2 N1 C2A -31.6(8) . . . . ?
O1 Na2 N1 C3 -38.9(7) . . . . ?
N6 Na2 N1 C3 40.6(7) . . . . ?
N5 Na2 N1 C3 59.8(6) . . . . ?
N9 Na2 N1 C3 -159.2(6) . . . . ?
O1A Na2 N1 C3 -27.6(7) . . . . ?
N8 Na2 N1 C3 150.1(6) . . . . ?
O2 Na1 N3 C9 87.9(3) . . . . ?
N6 Na1 N3 C9 -171.5(3) . . . . ?
N7 Na1 N3 C9 -170.1(3) . . . . ?
N9 Na1 N3 C9 -54.2(3) . . . . ?
N8 Na1 N3 C9 -5.2(3) . . . . ?
O2 Na1 N3 C11 -32.0(2) . . . . ?
N6 Na1 N3 C11 68.7(3) . . . . ?
N7 Na1 N3 C11 70.0(2) . . . . ?
N9 Na1 N3 C11 -174.1(2) . . . . ?
N8 Na1 N3 C11 -125.1(2) . . . . ?
O2 Na1 N3 C10 -149.2(3) . . . . ?
N6 Na1 N3 C10 -48.5(4) . . . . ?
N7 Na1 N3 C10 -47.2(3) . . . . ?
N9 Na1 N3 C10 68.7(3) . . . . ?
N8 Na1 N3 C10 117.7(3) . . . . ?
O1 Na2 N5 C17 84.0(6) . . . . ?
N1 Na2 N5 C17 9.4(5) . . . . ?
N6 Na2 N5 C17 179.5(5) . . . . ?
N9 Na2 N5 C17 -109.2(5) . . . . ?
O1A Na2 N5 C17 77.7(6) . . . . ?
N8 Na2 N5 C17 -83.9(5) . . . . ?
O1 Na2 N5 C21 -88.4(4) . . . . ?
N1 Na2 N5 C21 -162.9(2) . . . . ?
N6 Na2 N5 C21 7.18(19) . . . . ?
N9 Na2 N5 C21 78.5(3) . . . . ?
O1A Na2 N5 C21 -94.6(3) . . . . ?
N8 Na2 N5 C21 103.8(2) . . . . ?
O1 Na2 N6 C21 89.1(4) . . . . ?
N1 Na2 N6 C21 15.9(5) . . . . ?
N5 Na2 N6 C21 -7.2(2) . . . . ?
N9 Na2 N6 C21 -144.2(2) . . . . ?
O1A Na2 N6 C21 77.3(4) . . . . ?
N8 Na2 N6 C21 -93.2(2) . . . . ?
O1 Na2 N6 C22 -56.5(5) . . . . ?
N1 Na2 N6 C22 -129.7(4) . . . . ?
N5 Na2 N6 C22 -152.9(4) . . . . ?
N9 Na2 N6 C22 70.2(4) . . . . ?
O1A Na2 N6 C22 -68.3(5) . . . . ?
N8 Na2 N6 C22 121.2(3) . . . . ?
O1 Na2 N6 Na1 -142.3(4) . . . . ?
N1 Na2 N6 Na1 144.5(4) . . . . ?
N5 Na2 N6 Na1 121.32(14) . . . . ?
N9 Na2 N6 Na1 -15.67(13) . . . . ?
O1A Na2 N6 Na1 -154.2(3) . . . . ?
N8 Na2 N6 Na1 35.36(11) . . . . ?
O2 Na1 N6 C21 -54.1(3) . . . . ?
N3 Na1 N6 C21 -143.1(3) . . . . ?
N7 Na1 N6 C21 -144.7(3) . . . . ?
N9 Na1 N6 C21 101.4(3) . . . . ?
N8 Na1 N6 C21 49.5(3) . . . . ?
O2 Na1 N6 C22 86.1(2) . . . . ?
N3 Na1 N6 C22 -2.9(3) . . . . ?
N7 Na1 N6 C22 -4.55(19) . . . . ?
N9 Na1 N6 C22 -118.5(2) . . . . ?
N8 Na1 N6 C22 -170.3(2) . . . . ?
O2 Na1 N6 Na2 -140.17(11) . . . . ?
N3 Na1 N6 Na2 130.8(2) . . . . ?
N7 Na1 N6 Na2 129.20(15) . . . . ?
N9 Na1 N6 Na2 15.28(13) . . . . ?
N8 Na1 N6 Na2 -36.53(12) . . . . ?
O2 Na1 N7 C26 71.3(5) . . . . ?
N6 Na1 N7 C26 178.8(5) . . . . ?
N3 Na1 N7 C26 -0.4(5) . . . . ?
N9 Na1 N7 C26 -96.6(5) . . . . ?
N8 Na1 N7 C26 -153.9(4) . . . . ?
O2 Na1 N7 C22 -102.9(2) . . . . ?
N6 Na1 N7 C22 4.60(19) . . . . ?
N3 Na1 N7 C22 -174.6(2) . . . . ?
N9 Na1 N7 C22 89.2(2) . . . . ?
N8 Na1 N7 C22 31.9(3) . . . . ?
O2 Na1 N8 C27 13.4(6) . . . . ?
N6 Na1 N8 C27 -99.9(5) . . . . ?
N3 Na1 N8 C27 87.1(5) . . . . ?
N7 Na1 N8 C27 -121.9(5) . . . . ?
N9 Na1 N8 C27 161.6(6) . . . . ?
O2 Na1 N8 C31 -127.2(2) . . . . ?
N6 Na1 N8 C31 119.5(2) . . . . ?
N3 Na1 N8 C31 -53.5(3) . . . . ?
N7 Na1 N8 C31 97.5(3) . . . . ?
N9 Na1 N8 C31 21.0(2) . . . . ?
O2 Na1 N8 Na2 146.99(9) . . . . ?
N6 Na1 N8 Na2 33.63(11) . . . . ?
N3 Na1 N8 Na2 -139.31(11) . . . . ?
N7 Na1 N8 Na2 11.7(2) . . . . ?
N9 Na1 N8 Na2 -64.89(11) . . . . ?
O1 Na2 N8 C27 -78.8(14) . . . . ?
N1 Na2 N8 C27 -46.6(4) . . . . ?
N6 Na2 N8 C27 109.4(4) . . . . ?
N5 Na2 N8 C27 54.2(4) . . . . ?
N9 Na2 N8 C27 -148.5(4) . . . . ?
O1A Na2 N8 C27 -39.7(13) . . . . ?
O1 Na2 N8 C31 47.1(13) . . . . ?
N1 Na2 N8 C31 79.3(2) . . . . ?
N6 Na2 N8 C31 -124.7(2) . . . . ?
N5 Na2 N8 C31 -179.9(2) . . . . ?
N9 Na2 N8 C31 -22.6(2) . . . . ?
O1A Na2 N8 C31 86.2(12) . . . . ?
O1 Na2 N8 Na1 137.8(13) . . . . ?
N1 Na2 N8 Na1 169.92(13) . . . . ?
N6 Na2 N8 Na1 -34.10(11) . . . . ?
N5 Na2 N8 Na1 -89.23(11) . . . . ?
N9 Na2 N8 Na1 68.02(12) . . . . ?
O1A Na2 N8 Na1 176.8(12) . . . . ?
O1 Na2 N9 C32 9.0(5) . . . . ?
N1 Na2 N9 C32 85.8(3) . . . . ?
N6 Na2 N9 C32 -102.7(3) . . . . ?
N5 Na2 N9 C32 -155.7(3) . . . . ?
O1A Na2 N9 C32 14.9(5) . . . . ?
N8 Na2 N9 C32 170.9(4) . . . . ?
O1 Na2 N9 C31 -139.7(5) . . . . ?
N1 Na2 N9 C31 -62.9(2) . . . . ?
N6 Na2 N9 C31 108.5(2) . . . . ?
N5 Na2 N9 C31 55.5(3) . . . . ?
O1A Na2 N9 C31 -133.8(4) . . . . ?
N8 Na2 N9 C31 22.1(2) . . . . ?
O1 Na2 N9 Na1 127.2(4) . . . . ?
N1 Na2 N9 Na1 -155.96(15) . . . . ?
N6 Na2 N9 Na1 15.46(13) . . . . ?
N5 Na2 N9 Na1 -37.53(19) . . . . ?
O1A Na2 N9 Na1 133.1(4) . . . . ?
N8 Na2 N9 Na1 -70.92(12) . . . . ?
O2 Na1 N9 C32 -100.0(3) . . . . ?
N6 Na1 N9 C32 116.8(3) . . . . ?
N3 Na1 N9 C32 -35.6(3) . . . . ?
N7 Na1 N9 C32 61.5(3) . . . . ?
N8 Na1 N9 C32 -153.6(3) . . . . ?
O2 Na1 N9 C31 33.1(3) . . . . ?
N6 Na1 N9 C31 -110.1(2) . . . . ?
N3 Na1 N9 C31 97.5(2) . . . . ?
N7 Na1 N9 C31 -165.4(2) . . . . ?
N8 Na1 N9 C31 -20.5(2) . . . . ?
O2 Na1 N9 Na2 128.10(15) . . . . ?
N6 Na1 N9 Na2 -15.12(13) . . . . ?
N3 Na1 N9 Na2 -167.50(11) . . . . ?
N7 Na1 N9 Na2 -70.38(13) . . . . ?
N8 Na1 N9 Na2 74.46(13) . . . . ?
N1 Na2 O1 C4 21.6(14) . . . . ?
N6 Na2 O1 C4 -132.9(15) . . . . ?
N5 Na2 O1 C4 -76.4(15) . . . . ?
N9 Na2 O1 C4 114.4(14) . . . . ?
O1A Na2 O1 C4 -44(3) . . . . ?
N8 Na2 O1 C4 55(2) . . . . ?
N1 Na2 O1 C5 156.5(11) . . . . ?
N6 Na2 O1 C5 2.0(11) . . . . ?
N5 Na2 O1 C5 58.5(10) . . . . ?
N9 Na2 O1 C5 -110.6(10) . . . . ?
O1A Na2 O1 C5 91(4) . . . . ?
N8 Na2 O1 C5 -169.8(8) . . . . ?
C2 N1 C3 C4 -62.0(14) . . . . ?
C1 N1 C3 C4 167.2(12) . . . . ?
C1A N1 C3 C4 164.6(15) . . . . ?
C3A N1 C3 C4 -51.4(12) . . . . ?
C2A N1 C3 C4 -125.0(16) . . . . ?
Na2 N1 C3 C4 52.7(12) . . . . ?
C5 O1 C4 C3 -136.9(16) . . . . ?
Na2 O1 C4 C3 0(2) . . . . ?
N1 C3 C4 O1 -38(2) . . . . ?
C4 O1 C5 C6 -89.8(17) . . . . ?
Na2 O1 C5 C6 133.9(10) . . . . ?
O1 C5 C6 N2 -83.4(18) . . . . ?
C5 C6 N2 C7 94.2(19) . . . . ?
C5 C6 N2 C8 -20(2) . . . . ?
C9 N3 C11 C12 -61.7(4) . . . . ?
C10 N3 C11 C12 177.4(3) . . . . ?
Na1 N3 C11 C12 58.5(3) . . . . ?
C13 O2 C12 C11 -174.6(3) . . . . ?
Na1 O2 C12 C11 19.9(4) . . . . ?
N3 C11 C12 O2 -56.3(4) . . . . ?
C12 O2 C13 C14 -174.5(3) . . . . ?
Na1 O2 C13 C14 -12.3(4) . . . . ?
C16 N4 C14 C13 -151.8(4) . . . . ?
C15 N4 C14 C13 85.8(4) . . . . ?
O2 C13 C14 N4 -172.8(3) . . . . ?
C21 N5 C17 C18 1.1(6) . . . . ?
Na2 N5 C17 C18 -170.3(4) . . . . ?
N5 C17 C18 C19 0.1(6) . . . . ?
C17 C18 C19 C20 -0.1(6) . . . . ?
C18 C19 C20 C21 -0.9(6) . . . . ?
C22 N6 C21 N5 163.1(3) . . . . ?
Na2 N6 C21 N5 11.8(3) . . . . ?
Na1 N6 C21 N5 -65.7(4) . . . . ?
C22 N6 C21 C20 -22.2(6) . . . . ?
Na2 N6 C21 C20 -173.5(3) . . . . ?
Na1 N6 C21 C20 109.0(4) . . . . ?
C17 N5 C21 N6 172.9(3) . . . . ?
Na2 N5 C21 N6 -11.7(3) . . . . ?
C17 N5 C21 C20 -2.1(5) . . . . ?
Na2 N5 C21 C20 173.2(3) . . . . ?
C19 C20 C21 N6 -172.4(4) . . . . ?
C19 C20 C21 N5 2.1(6) . . . . ?
C26 N7 C22 N6 176.1(3) . . . . ?
Na1 N7 C22 N6 -7.5(3) . . . . ?
C26 N7 C22 C23 0.2(5) . . . . ?
Na1 N7 C22 C23 176.6(3) . . . . ?
C21 N6 C22 N7 151.4(3) . . . . ?
Na2 N6 C22 N7 -70.2(4) . . . . ?
Na1 N6 C22 N7 7.7(3) . . . . ?
C21 N6 C22 C23 -32.9(5) . . . . ?
Na2 N6 C22 C23 105.5(4) . . . . ?
Na1 N6 C22 C23 -176.7(3) . . . . ?
N7 C22 C23 C24 0.1(6) . . . . ?
N6 C22 C23 C24 -175.4(4) . . . . ?
C22 C23 C24 C25 -1.0(6) . . . . ?
C23 C24 C25 C26 1.6(6) . . . . ?
C22 N7 C26 C25 0.4(6) . . . . ?
Na1 N7 C26 C25 -173.0(3) . . . . ?
C24 C25 C26 N7 -1.3(6) . . . . ?
C31 N8 C27 C28 3.6(7) . . . . ?
Na1 N8 C27 C28 -130.0(5) . . . . ?
Na2 N8 C27 C28 116.4(5) . . . . ?
N8 C27 C28 C29 -0.6(8) . . . . ?
C27 C28 C29 C30 -0.9(7) . . . . ?
C28 C29 C30 C31 -0.6(7) . . . . ?
C27 N8 C31 N9 172.5(4) . . . . ?
Na1 N8 C31 N9 -33.6(3) . . . . ?
Na2 N8 C31 N9 35.5(3) . . . . ?
C27 N8 C31 C30 -4.9(6) . . . . ?
Na1 N8 C31 C30 149.0(3) . . . . ?
Na2 N8 C31 C30 -141.8(3) . . . . ?
C32 N9 C31 N8 166.9(3) . . . . ?
Na2 N9 C31 N8 -40.0(3) . . . . ?
Na1 N9 C31 N8 35.9(3) . . . . ?
C32 N9 C31 C30 -16.0(6) . . . . ?
Na2 N9 C31 C30 137.1(4) . . . . ?
Na1 N9 C31 C30 -147.0(4) . . . . ?
C29 C30 C31 N8 3.5(6) . . . . ?
C29 C30 C31 N9 -173.4(4) . . . . ?
C36 N10 C32 N9 -176.1(4) . . . . ?
C36 N10 C32 C33 1.4(5) . . . . ?
C31 N9 C32 N10 -15.2(6) . . . . ?
Na2 N9 C32 N10 -157.1(3) . . . . ?
Na1 N9 C32 N10 104.2(4) . . . . ?
C31 N9 C32 C33 167.2(4) . . . . ?
Na2 N9 C32 C33 25.3(5) . . . . ?
Na1 N9 C32 C33 -73.4(4) . . . . ?
N10 C32 C33 C34 -2.2(6) . . . . ?
N9 C32 C33 C34 175.5(4) . . . . ?
C32 C33 C34 C35 1.8(7) . . . . ?
C33 C34 C35 C36 -0.6(7) . . . . ?
C32 N10 C36 C35 -0.2(6) . . . . ?
C34 C35 C36 N10 -0.2(7) . . . . ?
C2 N1 C3A C4A -162.0(15) . . . . ?
C1 N1 C3A C4A 121.5(16) . . . . ?
C1A N1 C3A C4A 64.4(13) . . . . ?
C2A N1 C3A C4A 173.4(11) . . . . ?
C3 N1 C3A C4A 31.0(10) . . . . ?
Na2 N1 C3A C4A -64.5(10) . . . . ?
O1 Na2 O1A C5A -47(3) . . . . ?
N1 Na2 O1A C5A -158.0(19) . . . . ?
N6 Na2 O1A C5A 46.0(18) . . . . ?
N5 Na2 O1A C5A 101.0(18) . . . . ?
N9 Na2 O1A C5A -72.5(19) . . . . ?
N8 Na2 O1A C5A -165.4(11) . . . . ?
O1 Na2 O1A C4A 105(4) . . . . ?
N1 Na2 O1A C4A -6.1(12) . . . . ?
N6 Na2 O1A C4A -162.1(13) . . . . ?
N5 Na2 O1A C4A -107.1(13) . . . . ?
N9 Na2 O1A C4A 79.4(13) . . . . ?
N8 Na2 O1A C4A -14(2) . . . . ?
C5A O1A C4A C3A 135.0(16) . . . . ?
Na2 O1A C4A C3A -26(2) . . . . ?
N1 C3A C4A O1A 61.3(19) . . . . ?
C4A O1A C5A C6A -151.1(14) . . . . ?
Na2 O1A C5A C6A 1(2) . . . . ?
O1A C5A C6A N2A 72.9(14) . . . . ?
C5A C6A N2A C7A 51.7(16) . . . . ?
C5A C6A N2A C8A 175.9(14) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.782
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.065
_database_code_depnum_ccdc_archive 'CCDC 992384'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_c2c_a

_audit_creation_method           ?
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H16 N6 Zn'
_chemical_formula_sum            'C20 H16 N6 Zn'
_chemical_formula_weight         405.76

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.5759(4)
_cell_length_b                   9.5830(2)
_cell_length_c                   16.0729(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.734(2)
_cell_angle_gamma                90
_cell_volume                     3427.23(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    5501
_cell_measurement_theta_min      4.4520
_cell_measurement_theta_max      71.5890

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_F_000             1664
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    2.133
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.81976
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S'
_diffrn_detector_area_resol_mean 16.0268
_diffrn_reflns_number            10393
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_av_R_equivalents  0.0186
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         5.025
_diffrn_reflns_theta_max         72.057
_diffrn_reflns_theta_full        70.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3351
_reflns_number_gt                3102
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
'CrysAlisPro, Agilent Technologies, Version 1.171.36.28'
_computing_cell_refinement       
'CrysAlisPro, Agilent Technologies, Version 1.171.36.28'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies, Version 1.171.36.28'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0614P)²+3.3741P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3351
_refine_ls_number_parameters     244
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0344
_refine_ls_wR_factor_ref         0.1000
_refine_ls_wR_factor_gt          0.0971
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Zn1 Zn 0.38170(2) 0.32344(2) 0.45159(2) 0.02469(12) Uani 1 1 d . . . . .
N1 N 0.28171(7) 0.09059(16) 0.48306(10) 0.0251(3) Uani 1 1 d . . . . .
N2 N 0.36971(7) 0.21787(16) 0.55258(10) 0.0238(3) Uani 1 1 d . . . . .
N3 N 0.31442(7) 0.23285(16) 0.37511(10) 0.0249(3) Uani 1 1 d . . . . .
N4 N 0.47753(7) 0.54210(17) 0.39448(10) 0.0263(3) Uani 1 1 d . . . . .
N5 N 0.45655(7) 0.29585(18) 0.40513(10) 0.0264(3) Uani 1 1 d . . . . .
N6 N 0.38307(7) 0.52867(17) 0.44765(9) 0.0233(3) Uani 1 1 d . . . . .
C1 C 0.32321(8) 0.12473(18) 0.55059(12) 0.0242(4) Uani 1 1 d . . . . .
C2 C 0.31757(9) 0.0557(2) 0.62757(13) 0.0280(4) Uani 1 1 d . . . . .
H2 H 0.2863 -0.0105 0.6276 0.034 Uiso 1 1 calc R U . . .
C3 C 0.35576(10) 0.0821(2) 0.70089(13) 0.0308(4) Uani 1 1 d . . . . .
H3 H 0.3508 0.0356 0.7515 0.037 Uiso 1 1 calc R U . . .
C4 C 0.40261(10) 0.1787(2) 0.70113(13) 0.0301(4) Uani 1 1 d . . . . .
H4 H 0.4298 0.1994 0.7515 0.036 Uiso 1 1 calc R U . . .
C5 C 0.40776(9) 0.2418(2) 0.62650(13) 0.0267(4) Uani 1 1 d . . . . .
H5 H 0.4397 0.3062 0.6261 0.032 Uiso 1 1 calc R U . . .
C6 C 0.27682(8) 0.13909(19) 0.40338(12) 0.0244(4) Uani 1 1 d . . . . .
C7 C 0.22782(9) 0.0864(2) 0.34360(13) 0.0292(4) Uani 1 1 d . . . . .
H7 H 0.2012 0.0202 0.3614 0.035 Uiso 1 1 calc R U . . .
C8 C 0.21859(10) 0.1294(2) 0.26158(14) 0.0327(4) Uani 1 1 d . . . . .
H8 H 0.1855 0.0942 0.2228 0.039 Uiso 1 1 calc R U . . .
C9 C 0.25803(10) 0.2254(2) 0.23458(13) 0.0318(4) Uani 1 1 d . . . . .
H9 H 0.2525 0.2567 0.1777 0.038 Uiso 1 1 calc R U . . .
C10 C 0.30451(9) 0.2724(2) 0.29270(13) 0.0289(4) Uani 1 1 d . . . . .
H10 H 0.3317 0.3368 0.2747 0.035 Uiso 1 1 calc R U . . .
C11 C 0.48997(9) 0.4064(2) 0.38500(12) 0.0254(4) Uani 1 1 d . . . . .
C12 C 0.54273(9) 0.3758(2) 0.35056(13) 0.0300(4) Uani 1 1 d . . . . .
H12 H 0.5666 0.4505 0.3357 0.036 Uiso 1 1 calc R U . . .
C13 C 0.55975(9) 0.2419(2) 0.33854(13) 0.0330(4) Uani 1 1 d . . . . .
H13 H 0.5953 0.2237 0.3160 0.040 Uiso 1 1 calc R U . . .
C14 C 0.52456(10) 0.1314(2) 0.35966(15) 0.0363(5) Uani 1 1 d . . . . .
H14 H 0.5354 0.0371 0.3519 0.044 Uiso 1 1 calc R U . . .
C15 C 0.47427(10) 0.1636(2) 0.39169(15) 0.0329(5) Uani 1 1 d . . . . .
H15 H 0.4500 0.0890 0.4055 0.039 Uiso 1 1 calc R U . . .
C16 C 0.42996(8) 0.5992(2) 0.42257(11) 0.0236(4) Uani 1 1 d . . . . .
C17 C 0.42870(9) 0.7480(2) 0.42507(12) 0.0275(4) Uani 1 1 d . . . . .
H17 H 0.4610 0.7991 0.4090 0.033 Uiso 1 1 calc R U . . .
C18 C 0.38223(9) 0.8188(2) 0.44993(13) 0.0305(5) Uani 1 1 d . . . . .
H18 H 0.3821 0.9179 0.4507 0.037 Uiso 1 1 calc R U . . .
C19 C 0.33437(9) 0.7435(2) 0.47443(13) 0.0284(4) Uani 1 1 d . . . . .
H19 H 0.3014 0.7902 0.4917 0.034 Uiso 1 1 calc R U . . .
C20 C 0.33699(9) 0.6015(2) 0.47258(12) 0.0258(4) Uani 1 1 d . . . . .
H20 H 0.3050 0.5502 0.4896 0.031 Uiso 1 1 calc R U . . .


_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
Zn1 N6 1.9681(17) . ?
Zn1 N2 1.9698(16) . ?
Zn1 N5 1.9773(16) . ?
Zn1 N3 1.9851(16) . ?
N1 C1 1.349(3) . ?
N1 C6 1.349(3) . ?
N2 C5 1.363(3) . ?
N2 C1 1.374(2) . ?
N3 C10 1.359(3) . ?
N3 C6 1.366(3) . ?
N4 C11 1.345(3) . ?
N4 C16 1.349(3) . ?
N5 C15 1.357(3) . ?
N5 C11 1.371(3) . ?
N6 C20 1.368(3) . ?
N6 C16 1.373(2) . ?
C1 C2 1.428(3) . ?
C2 C3 1.361(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.405(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.366(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.429(3) . ?
C7 C8 1.363(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.400(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.358(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.426(3) . ?
C12 C13 1.363(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.400(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.359(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.427(3) . ?
C17 C18 1.364(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.410(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.363(3) . ?
C19 H19 0.9500 . ?
C20 H20 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
N6 Zn1 N2 123.01(6) . . ?
N6 Zn1 N5 95.88(7) . . ?
N2 Zn1 N5 119.20(7) . . ?
N6 Zn1 N3 115.57(6) . . ?
N2 Zn1 N3 95.06(7) . . ?
N5 Zn1 N3 108.72(7) . . ?
C1 N1 C6 127.92(16) . . ?
C5 N2 C1 119.75(16) . . ?
C5 N2 Zn1 118.53(13) . . ?
C1 N2 Zn1 121.69(13) . . ?
C10 N3 C6 119.91(16) . . ?
C10 N3 Zn1 117.64(13) . . ?
C6 N3 Zn1 122.36(13) . . ?
C11 N4 C16 128.59(17) . . ?
C15 N5 C11 119.70(17) . . ?
C15 N5 Zn1 118.60(14) . . ?
C11 N5 Zn1 121.69(14) . . ?
C20 N6 C16 119.81(17) . . ?
C20 N6 Zn1 118.91(13) . . ?
C16 N6 Zn1 121.25(13) . . ?
N1 C1 N2 126.89(17) . . ?
N1 C1 C2 115.68(17) . . ?
N2 C1 C2 117.43(17) . . ?
C3 C2 C1 121.86(18) . . ?
C3 C2 H2 119.1 . . ?
C1 C2 H2 119.1 . . ?
C2 C3 C4 119.42(19) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 117.72(19) . . ?
C5 C4 H4 121.1 . . ?
C3 C4 H4 121.1 . . ?
N2 C5 C4 123.80(18) . . ?
N2 C5 H5 118.1 . . ?
C4 C5 H5 118.1 . . ?
N1 C6 N3 125.93(17) . . ?
N1 C6 C7 116.51(17) . . ?
N3 C6 C7 117.57(18) . . ?
C8 C7 C6 121.19(19) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C7 C8 C9 119.81(19) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C10 C9 C8 117.57(19) . . ?
C10 C9 H9 121.2 . . ?
C8 C9 H9 121.2 . . ?
C9 C10 N3 123.94(19) . . ?
C9 C10 H10 118.0 . . ?
N3 C10 H10 118.0 . . ?
N4 C11 N5 125.94(18) . . ?
N4 C11 C12 116.55(18) . . ?
N5 C11 C12 117.51(18) . . ?
C13 C12 C11 121.51(19) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C12 C13 C14 119.5(2) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C15 C14 C13 117.7(2) . . ?
C15 C14 H14 121.2 . . ?
C13 C14 H14 121.2 . . ?
N5 C15 C14 124.1(2) . . ?
N5 C15 H15 118.0 . . ?
C14 C15 H15 118.0 . . ?
N4 C16 N6 126.52(17) . . ?
N4 C16 C17 115.83(17) . . ?
N6 C16 C17 117.65(17) . . ?
C18 C17 C16 121.66(18) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C17 C18 C19 119.42(19) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C20 C19 C18 117.82(18) . . ?
C20 C19 H19 121.1 . . ?
C18 C19 H19 121.1 . . ?
C19 C20 N6 123.63(18) . . ?
C19 C20 H20 118.2 . . ?
N6 C20 H20 118.2 . . ?

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
C6 N1 C1 N2 0.4(3) . . . . ?
C6 N1 C1 C2 -179.60(18) . . . . ?
C5 N2 C1 N1 179.45(18) . . . . ?
Zn1 N2 C1 N1 1.4(3) . . . . ?
C5 N2 C1 C2 -0.6(3) . . . . ?
Zn1 N2 C1 C2 -178.63(12) . . . . ?
N1 C1 C2 C3 -178.84(18) . . . . ?
N2 C1 C2 C3 1.2(3) . . . . ?
C1 C2 C3 C4 -0.7(3) . . . . ?
C2 C3 C4 C5 -0.3(3) . . . . ?
C1 N2 C5 C4 -0.5(3) . . . . ?
Zn1 N2 C5 C4 177.62(15) . . . . ?
C3 C4 C5 N2 1.0(3) . . . . ?
C1 N1 C6 N3 1.0(3) . . . . ?
C1 N1 C6 C7 -179.29(18) . . . . ?
C10 N3 C6 N1 179.60(17) . . . . ?
Zn1 N3 C6 N1 -3.8(3) . . . . ?
C10 N3 C6 C7 -0.1(3) . . . . ?
Zn1 N3 C6 C7 176.50(13) . . . . ?
N1 C6 C7 C8 179.55(18) . . . . ?
N3 C6 C7 C8 -0.7(3) . . . . ?
C6 C7 C8 C9 0.8(3) . . . . ?
C7 C8 C9 C10 -0.1(3) . . . . ?
C8 C9 C10 N3 -0.7(3) . . . . ?
C6 N3 C10 C9 0.9(3) . . . . ?
Zn1 N3 C10 C9 -175.92(16) . . . . ?
C16 N4 C11 N5 -2.2(3) . . . . ?
C16 N4 C11 C12 177.59(18) . . . . ?
C15 N5 C11 N4 179.6(2) . . . . ?
Zn1 N5 C11 N4 0.8(3) . . . . ?
C15 N5 C11 C12 -0.2(3) . . . . ?
Zn1 N5 C11 C12 -178.99(13) . . . . ?
N4 C11 C12 C13 179.74(19) . . . . ?
N5 C11 C12 C13 -0.5(3) . . . . ?
C11 C12 C13 C14 0.6(3) . . . . ?
C12 C13 C14 C15 0.0(3) . . . . ?
C11 N5 C15 C14 0.8(3) . . . . ?
Zn1 N5 C15 C14 179.62(18) . . . . ?
C13 C14 C15 N5 -0.7(4) . . . . ?
C11 N4 C16 N6 -0.3(3) . . . . ?
C11 N4 C16 C17 -179.48(18) . . . . ?
C20 N6 C16 N4 -178.24(18) . . . . ?
Zn1 N6 C16 N4 3.5(2) . . . . ?
C20 N6 C16 C17 1.0(2) . . . . ?
Zn1 N6 C16 C17 -177.30(13) . . . . ?
N4 C16 C17 C18 178.12(18) . . . . ?
N6 C16 C17 C18 -1.2(3) . . . . ?
C16 C17 C18 C19 0.5(3) . . . . ?
C17 C18 C19 C20 0.4(3) . . . . ?
C18 C19 C20 N6 -0.6(3) . . . . ?
C16 N6 C20 C19 -0.1(3) . . . . ?
Zn1 N6 C20 C19 178.21(15) . . . . ?

_refine_diff_density_max         0.565
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.070



#===END
_database_code_depnum_ccdc_archive 'CCDC 992385'
