#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:56:23 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180281 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/67/7116743.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7116743
loop_
_publ_author_name
'Andreas Stascha'
_publ_section_title
;
 A pyrazolate-stabilized sodium hydride complex
;
_journal_name_full               Chem.Commun.
_journal_page_first              5056
_journal_paper_doi               10.1039/C5cc00996K
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C69 H118 N12 Na7'
_chemical_formula_weight         1276.68
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
_space_group_crystal_system      tetragonal
_space_group_IT_number           122
_space_group_name_Hall           'I -4 2bw'
_space_group_name_H-M_alt        'I -4 2 d'
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-01-14 deposited with the CCDC.
2015-02-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   32.759(5)
_cell_length_b                   32.759(5)
_cell_length_c                   29.376(6)
_cell_measurement_temperature    100(2)
_cell_volume                     31525(9)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'X-Seed (Barbour, 1999)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'ADSC quantum 210r'
_diffrn_measurement_method       'f\ scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7108
_diffrn_reflns_av_R_equivalents  0.1649
_diffrn_reflns_av_unetI/netI     0.0727
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            178030
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.244
_diffrn_reflns_theta_max         27.998
_diffrn_reflns_theta_min         0.931
_diffrn_source                   'Australian Synchrotron'
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.076
_exptl_crystal_description       block
_exptl_crystal_F_000             11088
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.33(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     958
_refine_ls_number_reflns         18969
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0539
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0829P)²+12.5305P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1389
_refine_ls_wR_factor_ref         0.1398
_reflns_Friedel_coverage         0.899
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                18525
_reflns_number_total             18969
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc00996k3.cif
_cod_data_source_block           compound1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi scan' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 
;
_cod_original_cell_volume        31525(11)
_cod_database_code               7116743
#BEGIN Tags that were not found in dictionaries:
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.988
_shelx_estimated_absorpt_t_max   0.993
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'y, -x, -z'
'-x, -y, z'
'-y, x, -z'
'x, -y+1/2, -z+1/4'
'-x, y+1/2, -z+1/4'
'-y, -x+1/2, z+1/4'
'y, x+1/2, z+1/4'
'x+1/2, y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, -y+1, -z+3/4'
'-x+1/2, y+1, -z+3/4'
'-y+1/2, -x+1, z+3/4'
'y+1/2, x+1, z+3/4'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Na1 Na 0.78128(3) 0.56949(3) 0.16317(3) 0.02308(19) Uani 1 1 d . . . . .
N1 N 0.84112(6) 0.54201(6) 0.12766(6) 0.0188(3) Uani 1 1 d . . . . .
C1 C 0.87590(7) 0.56373(7) 0.13160(7) 0.0192(4) Uani 1 1 d . . . . .
Na2 Na 0.79283(3) 0.53613(3) 0.06886(3) 0.0241(2) Uani 1 1 d . . . . .
N2 N 0.84803(6) 0.50318(6) 0.14527(7) 0.0193(3) Uani 1 1 d . . . . .
C2 C 0.90610(7) 0.53970(7) 0.15159(8) 0.0233(4) Uani 1 1 d . . . . .
H2 H 0.9334 0.5472 0.1585 0.028 Uiso 1 1 calc R U . . .
Na3 Na 0.81876(3) 0.45134(3) 0.09724(3) 0.02159(19) Uani 1 1 d . . . . .
N3 N 0.72979(6) 0.59347(6) 0.11113(7) 0.0218(4) Uani 1 1 d . . . . .
C3 C 0.88723(7) 0.50212(7) 0.15917(8) 0.0223(4) Uani 1 1 d . . . . .
Na4 Na 0.78080(3) 0.47877(3) 0.18895(3) 0.0261(2) Uani 1 1 d . . . . .
N4 N 0.73751(6) 0.58245(6) 0.06601(7) 0.0209(4) Uani 1 1 d . . . . .
C4 C 0.87920(7) 0.60697(7) 0.11339(8) 0.0221(4) Uani 1 1 d . . . . .
Na5 Na 0.69533(3) 0.53041(3) 0.14835(3) 0.0238(2) Uani 1 1 d . . . . .
N5 N 0.74918(6) 0.46567(6) 0.02107(6) 0.0190(3) Uani 1 1 d . . . . .
C5 C 0.88707(8) 0.60518(8) 0.06199(9) 0.0291(5) Uani 1 1 d . . . . .
H5A H 0.9122 0.5898 0.0561 0.044 Uiso 1 1 calc R U . . .
H5B H 0.8900 0.6330 0.0501 0.044 Uiso 1 1 calc R U . . .
H5C H 0.8641 0.5917 0.0469 0.044 Uiso 1 1 calc R U . . .
Na6 Na 0.70490(3) 0.51913(3) 0.04605(3) 0.02381(19) Uani 1 1 d . . . . .
N6 N 0.79024(5) 0.47570(6) 0.02564(6) 0.0177(3) Uani 1 1 d . . . . .
C6 C 0.91473(9) 0.62922(9) 0.13659(10) 0.0330(5) Uani 1 1 d . . . . .
H6A H 0.9101 0.6299 0.1695 0.049 Uiso 1 1 calc R U . . .
H6B H 0.9165 0.6572 0.1249 0.049 Uiso 1 1 calc R U . . .
H6C H 0.9403 0.6148 0.1301 0.049 Uiso 1 1 calc R U . . .
Na7 Na 0.72646(3) 0.43884(3) 0.09802(3) 0.02164(19) Uani 1 1 d . . . . .
N7 N 0.78065(6) 0.39725(6) 0.12634(7) 0.0209(4) Uani 1 1 d . . . . .
C7 C 0.83984(8) 0.63117(8) 0.12170(10) 0.0309(5) Uani 1 1 d . . . . .
H7A H 0.8173 0.6183 0.1052 0.046 Uiso 1 1 calc R U . . .
H7B H 0.8434 0.6593 0.1109 0.046 Uiso 1 1 calc R U . . .
H7C H 0.8337 0.6314 0.1543 0.046 Uiso 1 1 calc R U . . .
N8 N 0.77334(6) 0.40864(6) 0.17122(7) 0.0222(4) Uani 1 1 d . . . . .
C8 C 0.90562(8) 0.46413(8) 0.18074(10) 0.0286(5) Uani 1 1 d . . . . .
N9 N 0.76053(6) 0.53722(6) 0.22992(6) 0.0204(4) Uani 1 1 d . . . . .
C9 C 0.95177(12) 0.46361(15) 0.1733(2) 0.0843(19) Uani 1 1 d . U . . .
H9A H 0.9576 0.4594 0.1409 0.126 Uiso 1 1 calc R U . . .
H9B H 0.9639 0.4414 0.1911 0.126 Uiso 1 1 calc R U . . .
H9C H 0.9634 0.4897 0.1830 0.126 Uiso 1 1 calc R U . . .
N10 N 0.71930(6) 0.52825(6) 0.22367(6) 0.0193(3) Uani 1 1 d . . . . .
C10 C 0.88796(12) 0.42508(9) 0.15892(11) 0.0425(7) Uani 1 1 d . . . . .
H10A H 0.8584 0.4240 0.1642 0.064 Uiso 1 1 calc R U . . .
H10B H 0.9009 0.4011 0.1726 0.064 Uiso 1 1 calc R U . . .
H10C H 0.8934 0.4254 0.1261 0.064 Uiso 1 1 calc R U . . .
N11 N 0.65952(6) 0.46284(6) 0.11068(6) 0.0183(3) Uani 1 1 d . . . . .
C11 C 0.89617(16) 0.46336(12) 0.23118(12) 0.0579(11) Uani 1 1 d . . . . .
H11A H 0.9043 0.4894 0.2449 0.087 Uiso 1 1 calc R U . . .
H11B H 0.9113 0.4410 0.2456 0.087 Uiso 1 1 calc R U . . .
H11C H 0.8668 0.4592 0.2356 0.087 Uiso 1 1 calc R U . . .
N12 N 0.65061(6) 0.50116(6) 0.09333(7) 0.0205(4) Uani 1 1 d . . . . .
C12 C 0.72020(8) 0.63360(8) 0.11127(9) 0.0271(5) Uani 1 1 d . . . . .
C13 C 0.72166(8) 0.64904(8) 0.06708(10) 0.0298(5) Uani 1 1 d . . . . .
H13 H 0.7164 0.6763 0.0576 0.036 Uiso 1 1 calc R U . . .
C14 C 0.73251(7) 0.61593(8) 0.03978(9) 0.0248(5) Uani 1 1 d . . . . .
C15 C 0.70897(10) 0.65624(8) 0.15463(11) 0.0365(6) Uani 1 1 d D . . . .
C16 C 0.7160(3) 0.70132(13) 0.1494(2) 0.072(2) Uani 0.753(8) 1 d D . P A 1
H16A H 0.7081 0.7153 0.1775 0.109 Uiso 0.753(8) 1 calc R U P A 1
H16B H 0.6996 0.7117 0.1240 0.109 Uiso 0.753(8) 1 calc R U P A 1
H16C H 0.7450 0.7063 0.1433 0.109 Uiso 0.753(8) 1 calc R U P A 1
C17 C 0.66450(16) 0.6478(2) 0.1662(2) 0.0621(16) Uani 0.753(8) 1 d D . P A 1
H17A H 0.6615 0.6192 0.1756 0.093 Uiso 0.753(8) 1 calc R U P A 1
H17B H 0.6475 0.6529 0.1393 0.093 Uiso 0.753(8) 1 calc R U P A 1
H17C H 0.6559 0.6658 0.1911 0.093 Uiso 0.753(8) 1 calc R U P A 1
C18 C 0.73448(15) 0.64071(14) 0.19586(14) 0.0425(11) Uani 0.753(8) 1 d D . P A
1
H18A H 0.7259 0.6551 0.2235 0.064 Uiso 0.753(8) 1 calc R U P A 1
H18B H 0.7635 0.6460 0.1903 0.064 Uiso 0.753(8) 1 calc R U P A 1
H18C H 0.7301 0.6113 0.1997 0.064 Uiso 0.753(8) 1 calc R U P A 1
C19 C 0.74007(9) 0.61516(8) -0.01110(9) 0.0310(5) Uani 1 1 d . . . . .
C20 C 0.78531(11) 0.62130(13) -0.02083(11) 0.0480(8) Uani 1 1 d . . . . .
H20A H 0.7939 0.6481 -0.0095 0.072 Uiso 1 1 calc R U . . .
H20B H 0.7901 0.6199 -0.0537 0.072 Uiso 1 1 calc R U . . .
H20C H 0.8011 0.5999 -0.0056 0.072 Uiso 1 1 calc R U . . .
C21 C 0.72693(13) 0.57399(11) -0.03227(11) 0.0474(8) Uani 1 1 d . . . . .
H21A H 0.7423 0.5517 -0.0180 0.071 Uiso 1 1 calc R U . . .
H21B H 0.7325 0.5743 -0.0650 0.071 Uiso 1 1 calc R U . . .
H21C H 0.6976 0.5698 -0.0272 0.071 Uiso 1 1 calc R U . . .
C22 C 0.71484(16) 0.64852(13) -0.03441(13) 0.0591(10) Uani 1 1 d . . . . .
H22A H 0.6859 0.6446 -0.0272 0.089 Uiso 1 1 calc R U . . .
H22B H 0.7188 0.6469 -0.0674 0.089 Uiso 1 1 calc R U . . .
H22C H 0.7237 0.6754 -0.0235 0.089 Uiso 1 1 calc R U . . .
C23 C 0.74473(7) 0.44687(8) -0.01948(8) 0.0232(4) Uani 1 1 d . . . . .
C24 C 0.78240(8) 0.44451(8) -0.04162(8) 0.0249(5) Uani 1 1 d . . . . .
H24 H 0.7880 0.4328 -0.0705 0.030 Uiso 1 1 calc R U . . .
C25 C 0.80978(7) 0.46299(7) -0.01202(7) 0.0195(4) Uani 1 1 d . . . . .
C26 C 0.70342(8) 0.43172(9) -0.03615(9) 0.0300(5) Uani 1 1 d D . . . .
C27A C 0.66690(17) 0.4588(2) -0.0151(2) 0.0343(15) Uani 0.453(6) 1 d D . P B 2
H27A H 0.6407 0.4489 -0.0268 0.051 Uiso 0.453(6) 1 calc R U P B 2
H27B H 0.6706 0.4874 -0.0239 0.051 Uiso 0.453(6) 1 calc R U P B 2
H27C H 0.6672 0.4566 0.0182 0.051 Uiso 0.453(6) 1 calc R U P B 2
C28A C 0.7003(2) 0.4348(3) -0.0862(2) 0.0388(16) Uani 0.453(6) 1 d D . P B 2
H28A H 0.6726 0.4274 -0.0958 0.058 Uiso 0.453(6) 1 calc R U P B 2
H28B H 0.7199 0.4162 -0.1004 0.058 Uiso 0.453(6) 1 calc R U P B 2
H28C H 0.7062 0.4628 -0.0957 0.058 Uiso 0.453(6) 1 calc R U P B 2
C29 C 0.7104(2) 0.3920(2) -0.0664(2) 0.0497(18) Uani 0.547(6) 1 d D . P B 1
H29A H 0.7280 0.3728 -0.0499 0.074 Uiso 0.547(6) 1 calc R U P B 1
H29B H 0.7234 0.3997 -0.0951 0.074 Uiso 0.547(6) 1 calc R U P B 1
H29C H 0.6840 0.3790 -0.0726 0.074 Uiso 0.547(6) 1 calc R U P B 1
C30 C 0.85493(7) 0.47091(8) -0.01946(8) 0.0228(4) Uani 1 1 d . . . . .
C31 C 0.87332(9) 0.43765(12) -0.04970(11) 0.0412(7) Uani 1 1 d . . . . .
H31A H 0.8688 0.4109 -0.0357 0.062 Uiso 1 1 calc R U . . .
H31B H 0.9027 0.4424 -0.0531 0.062 Uiso 1 1 calc R U . . .
H31C H 0.8603 0.4384 -0.0797 0.062 Uiso 1 1 calc R U . . .
C32 C 0.85997(9) 0.51207(10) -0.04268(13) 0.0423(7) Uani 1 1 d . . . . .
H32A H 0.8469 0.5113 -0.0727 0.063 Uiso 1 1 calc R U . . .
H32B H 0.8891 0.5181 -0.0463 0.063 Uiso 1 1 calc R U . . .
H32C H 0.8472 0.5333 -0.0240 0.063 Uiso 1 1 calc R U . . .
C33 C 0.87868(8) 0.47096(9) 0.02561(9) 0.0305(5) Uani 1 1 d . . . . .
H33A H 0.8676 0.4921 0.0457 0.046 Uiso 1 1 calc R U . . .
H33B H 0.9076 0.4766 0.0196 0.046 Uiso 1 1 calc R U . . .
H33C H 0.8760 0.4442 0.0403 0.046 Uiso 1 1 calc R U . . .
C34 C 0.78332(7) 0.35612(7) 0.12503(8) 0.0210(4) Uani 1 1 d . . . . .
C35 C 0.77787(8) 0.34034(7) 0.16853(9) 0.0270(5) Uani 1 1 d . . . . .
H35 H 0.7783 0.3125 0.1775 0.032 Uiso 1 1 calc R U . . .
C36 C 0.77171(7) 0.37436(8) 0.19620(8) 0.0234(4) Uani 1 1 d . . . . .
C37 C 0.79108(8) 0.33351(7) 0.08073(9) 0.0265(5) Uani 1 1 d D . . . .
C38 C 0.80245(16) 0.36327(13) 0.04219(14) 0.0390(11) Uani 0.710(7) 1 d D . P C
1
H38A H 0.8274 0.3780 0.0504 0.058 Uiso 0.710(7) 1 calc R U P C 1
H38B H 0.7802 0.3828 0.0376 0.058 Uiso 0.710(7) 1 calc R U P C 1
H38C H 0.8070 0.3479 0.0140 0.058 Uiso 0.710(7) 1 calc R U P C 1
C39 C 0.75318(15) 0.31022(17) 0.06792(19) 0.0492(14) Uani 0.710(7) 1 d D . P C
1
H39A H 0.7303 0.3292 0.0648 0.074 Uiso 0.710(7) 1 calc R U P C 1
H39B H 0.7469 0.2902 0.0917 0.074 Uiso 0.710(7) 1 calc R U P C 1
H39C H 0.7577 0.2961 0.0390 0.074 Uiso 0.710(7) 1 calc R U P C 1
C40 C 0.82743(15) 0.30407(14) 0.08616(15) 0.0401(11) Uani 0.710(7) 1 d D . P C
1
H40A H 0.8308 0.2881 0.0582 0.060 Uiso 0.710(7) 1 calc R U P C 1
H40B H 0.8223 0.2856 0.1118 0.060 Uiso 0.710(7) 1 calc R U P C 1
H40C H 0.8524 0.3198 0.0920 0.060 Uiso 0.710(7) 1 calc R U P C 1
C41 C 0.76353(9) 0.37492(9) 0.24702(9) 0.0318(5) Uani 1 1 d . . . . .
C42 C 0.72218(12) 0.35515(19) 0.25615(13) 0.0675(14) Uani 1 1 d . . . . .
H42A H 0.7227 0.3267 0.2458 0.101 Uiso 1 1 calc R U . . .
H42B H 0.7009 0.3701 0.2396 0.101 Uiso 1 1 calc R U . . .
H42C H 0.7164 0.3560 0.2889 0.101 Uiso 1 1 calc R U . . .
C43 C 0.79684(13) 0.35114(15) 0.27151(11) 0.0535(9) Uani 1 1 d . . . . .
H43A H 0.7986 0.3235 0.2588 0.080 Uiso 1 1 calc R U . . .
H43B H 0.7904 0.3495 0.3040 0.080 Uiso 1 1 calc R U . . .
H43C H 0.8231 0.3651 0.2675 0.080 Uiso 1 1 calc R U . . .
C44 C 0.76394(19) 0.41859(14) 0.26621(12) 0.0680(14) Uani 1 1 d . . . . .
H44A H 0.7578 0.4178 0.2988 0.102 Uiso 1 1 calc R U . . .
H44B H 0.7434 0.4351 0.2505 0.102 Uiso 1 1 calc R U . . .
H44C H 0.7910 0.4307 0.2616 0.102 Uiso 1 1 calc R U . . .
C45 C 0.76477(7) 0.55209(7) 0.27233(7) 0.0220(4) Uani 1 1 d . . . . .
C46 C 0.72719(7) 0.55292(8) 0.29415(8) 0.0246(5) Uani 1 1 d . . . . .
H46 H 0.7215 0.5619 0.3243 0.030 Uiso 1 1 calc R U . . .
C47 C 0.69957(7) 0.53775(7) 0.26223(7) 0.0188(4) Uani 1 1 d . . . . .
C48 C 0.80616(8) 0.56419(10) 0.29081(8) 0.0299(5) Uani 1 1 d . . . . .
C49 C 0.80205(10) 0.60252(11) 0.32066(10) 0.0405(7) Uani 1 1 d . . . . .
H49A H 0.7919 0.6252 0.3021 0.061 Uiso 1 1 calc R U . . .
H49B H 0.8288 0.6097 0.3333 0.061 Uiso 1 1 calc R U . . .
H49C H 0.7829 0.5971 0.3455 0.061 Uiso 1 1 calc R U . . .
C50 C 0.82304(9) 0.52895(12) 0.31981(10) 0.0420(7) Uani 1 1 d . . . . .
H50A H 0.8037 0.5226 0.3442 0.063 Uiso 1 1 calc R U . . .
H50B H 0.8493 0.5370 0.3331 0.063 Uiso 1 1 calc R U . . .
H50C H 0.8269 0.5048 0.3006 0.063 Uiso 1 1 calc R U . . .
C51 C 0.83604(9) 0.57345(12) 0.25186(9) 0.0399(7) Uani 1 1 d . . . . .
H51A H 0.8381 0.5496 0.2319 0.060 Uiso 1 1 calc R U . . .
H51B H 0.8630 0.5798 0.2645 0.060 Uiso 1 1 calc R U . . .
H51C H 0.8261 0.5969 0.2343 0.060 Uiso 1 1 calc R U . . .
C52 C 0.65427(7) 0.53010(7) 0.26823(8) 0.0223(4) Uani 1 1 d . . . . .
C53 C 0.63520(9) 0.56504(10) 0.29545(11) 0.0365(6) Uani 1 1 d . . . . .
H53A H 0.6481 0.5666 0.3255 0.055 Uiso 1 1 calc R U . . .
H53B H 0.6059 0.5601 0.2991 0.055 Uiso 1 1 calc R U . . .
H53C H 0.6394 0.5908 0.2792 0.055 Uiso 1 1 calc R U . . .
C54 C 0.64852(9) 0.49043(9) 0.29464(10) 0.0351(6) Uani 1 1 d . . . . .
H54A H 0.6597 0.4677 0.2770 0.053 Uiso 1 1 calc R U . . .
H54B H 0.6194 0.4858 0.3000 0.053 Uiso 1 1 calc R U . . .
H54C H 0.6628 0.4923 0.3239 0.053 Uiso 1 1 calc R U . . .
C55 C 0.63255(7) 0.52675(9) 0.22222(9) 0.0283(5) Uani 1 1 d . . . . .
H55A H 0.6367 0.5520 0.2049 0.042 Uiso 1 1 calc R U . . .
H55B H 0.6033 0.5224 0.2272 0.042 Uiso 1 1 calc R U . . .
H55C H 0.6438 0.5037 0.2051 0.042 Uiso 1 1 calc R U . . .
C56 C 0.62466(6) 0.44192(7) 0.11441(7) 0.0175(4) Uani 1 1 d . . . . .
C57 C 0.59207(7) 0.46621(7) 0.09957(8) 0.0237(4) Uani 1 1 d . . . . .
H57 H 0.5640 0.4591 0.0983 0.028 Uiso 1 1 calc R U . . .
C58 C 0.60996(7) 0.50309(8) 0.08704(8) 0.0236(4) Uani 1 1 d . . . . .
C59 C 0.62306(7) 0.39948(7) 0.13479(8) 0.0213(4) Uani 1 1 d . . . . .
C60 C 0.61430(9) 0.40329(8) 0.18580(9) 0.0315(5) Uani 1 1 d . . . . .
H60A H 0.6365 0.4183 0.2005 0.047 Uiso 1 1 calc R U . . .
H60B H 0.6122 0.3760 0.1993 0.047 Uiso 1 1 calc R U . . .
H60C H 0.5886 0.4180 0.1903 0.047 Uiso 1 1 calc R U . . .
C61 C 0.58918(9) 0.37481(8) 0.11215(10) 0.0342(6) Uani 1 1 d . . . . .
H61A H 0.5628 0.3881 0.1177 0.051 Uiso 1 1 calc R U . . .
H61B H 0.5887 0.3472 0.1249 0.051 Uiso 1 1 calc R U . . .
H61C H 0.5942 0.3733 0.0793 0.051 Uiso 1 1 calc R U . . .
C62 C 0.66357(8) 0.37683(8) 0.12889(10) 0.0315(5) Uani 1 1 d . . . . .
H62A H 0.6706 0.3756 0.0965 0.047 Uiso 1 1 calc R U . . .
H62B H 0.6610 0.3491 0.1410 0.047 Uiso 1 1 calc R U . . .
H62C H 0.6851 0.3913 0.1454 0.047 Uiso 1 1 calc R U . . .
C63 C 0.59004(8) 0.54134(9) 0.06800(11) 0.0338(6) Uani 1 1 d D . . . .
C64 C 0.54554(14) 0.54480(16) 0.0861(2) 0.0539(14) Uani 0.772(7) 1 d D . P D 1
H64A H 0.5459 0.5462 0.1194 0.081 Uiso 0.772(7) 1 calc R U P D 1
H64B H 0.5299 0.5209 0.0764 0.081 Uiso 0.772(7) 1 calc R U P D 1
H64C H 0.5328 0.5696 0.0739 0.081 Uiso 0.772(7) 1 calc R U P D 1
C65 C 0.59250(17) 0.54251(15) 0.01824(14) 0.0471(12) Uani 0.772(7) 1 d D . P D
1
H65A H 0.5773 0.5194 0.0055 0.071 Uiso 0.772(7) 1 calc R U P D 1
H65B H 0.6211 0.5408 0.0088 0.071 Uiso 0.772(7) 1 calc R U P D 1
H65C H 0.5807 0.5681 0.0071 0.071 Uiso 0.772(7) 1 calc R U P D 1
C66 C 0.61241(13) 0.58007(11) 0.08886(15) 0.0380(9) Uani 0.772(7) 1 d D . P D 1
H66A H 0.5971 0.6048 0.0811 0.057 Uiso 0.772(7) 1 calc R U P D 1
H66B H 0.6401 0.5820 0.0763 0.057 Uiso 0.772(7) 1 calc R U P D 1
H66C H 0.6139 0.5773 0.1220 0.057 Uiso 0.772(7) 1 calc R U P D 1
C67 C 0.48287(9) 0.98729(8) 0.03843(9) 0.0312(5) Uani 1 1 d . . . . .
H67 H 0.4713 0.9785 0.0664 0.037 Uiso 1 1 calc R U . . .
C68 C 0.46591(8) 0.97510(8) -0.00211(10) 0.0312(5) Uani 1 1 d . . . . .
H68 H 0.4424 0.9581 -0.0020 0.037 Uiso 1 1 calc R U . . .
C69 C 0.48299(9) 0.98743(9) -0.04339(9) 0.0328(5) Uani 1 1 d . . . . .
H69 H 0.4714 0.9786 -0.0713 0.039 Uiso 1 1 calc R U . . .
C17A C 0.6706(5) 0.6849(5) 0.1429(6) 0.053(4) Uani 0.247(8) 1 d D . P A 2
H17D H 0.6491 0.6685 0.1286 0.080 Uiso 0.247(8) 1 calc R U P A 2
H17E H 0.6791 0.7066 0.1221 0.080 Uiso 0.247(8) 1 calc R U P A 2
H17F H 0.6600 0.6970 0.1711 0.080 Uiso 0.247(8) 1 calc R U P A 2
C16A C 0.7427(5) 0.6847(7) 0.1675(7) 0.068(6) Uani 0.247(8) 1 d D U P A 2
H16D H 0.7357 0.6986 0.1960 0.102 Uiso 0.247(8) 1 calc R U P A 2
H16E H 0.7465 0.7050 0.1433 0.102 Uiso 0.247(8) 1 calc R U P A 2
H16F H 0.7680 0.6692 0.1716 0.102 Uiso 0.247(8) 1 calc R U P A 2
C18A C 0.6925(6) 0.6285(5) 0.1917(5) 0.059(5) Uani 0.247(8) 1 d D . P A 2
H18D H 0.6941 0.6426 0.2211 0.089 Uiso 0.247(8) 1 calc R U P A 2
H18E H 0.7088 0.6034 0.1929 0.089 Uiso 0.247(8) 1 calc R U P A 2
H18F H 0.6640 0.6217 0.1851 0.089 Uiso 0.247(8) 1 calc R U P A 2
C27 C 0.67560(16) 0.4199(2) 0.00117(17) 0.0411(15) Uani 0.547(6) 1 d D . P B 1
H27D H 0.6492 0.4117 -0.0116 0.062 Uiso 0.547(6) 1 calc R U P B 1
H27E H 0.6717 0.4431 0.0217 0.062 Uiso 0.547(6) 1 calc R U P B 1
H27F H 0.6874 0.3970 0.0181 0.062 Uiso 0.547(6) 1 calc R U P B 1
C29A C 0.6961(2) 0.3886(2) -0.0185(2) 0.0360(15) Uani 0.453(6) 1 d D . P B 2
H29D H 0.6994 0.3882 0.0146 0.054 Uiso 0.453(6) 1 calc R U P B 2
H29E H 0.7159 0.3699 -0.0324 0.054 Uiso 0.453(6) 1 calc R U P B 2
H29F H 0.6684 0.3799 -0.0265 0.054 Uiso 0.453(6) 1 calc R U P B 2
C28 C 0.6860(2) 0.4636(3) -0.0676(2) 0.0540(19) Uani 0.547(6) 1 d D . P B 1
H28D H 0.6596 0.4542 -0.0793 0.081 Uiso 0.547(6) 1 calc R U P B 1
H28E H 0.7048 0.4682 -0.0930 0.081 Uiso 0.547(6) 1 calc R U P B 1
H28F H 0.6821 0.4892 -0.0508 0.081 Uiso 0.547(6) 1 calc R U P B 1
C39A C 0.7603(4) 0.3476(5) 0.0435(4) 0.058(4) Uani 0.290(7) 1 d D . P C 2
H39D H 0.7635 0.3770 0.0382 0.087 Uiso 0.290(7) 1 calc R U P C 2
H39E H 0.7324 0.3420 0.0537 0.087 Uiso 0.290(7) 1 calc R U P C 2
H39F H 0.7656 0.3328 0.0152 0.087 Uiso 0.290(7) 1 calc R U P C 2
C38A C 0.8331(4) 0.3437(6) 0.0650(5) 0.069(5) Uani 0.290(7) 1 d D . P C 2
H38D H 0.8422 0.3233 0.0429 0.103 Uiso 0.290(7) 1 calc R U P C 2
H38E H 0.8517 0.3437 0.0912 0.103 Uiso 0.290(7) 1 calc R U P C 2
H38F H 0.8331 0.3707 0.0508 0.103 Uiso 0.290(7) 1 calc R U P C 2
C40A C 0.7847(9) 0.2880(4) 0.0892(6) 0.094(7) Uani 0.290(7) 1 d D U P C 2
H40D H 0.7981 0.2723 0.0651 0.142 Uiso 0.290(7) 1 calc R U P C 2
H40E H 0.7554 0.2819 0.0894 0.142 Uiso 0.290(7) 1 calc R U P C 2
H40F H 0.7966 0.2806 0.1187 0.142 Uiso 0.290(7) 1 calc R U P C 2
C66A C 0.6218(4) 0.5672(4) 0.0389(5) 0.039(3) Uani 0.228(7) 1 d D . P D 2
H66D H 0.6071 0.5874 0.0206 0.058 Uiso 0.228(7) 1 calc R U P D 2
H66E H 0.6371 0.5489 0.0188 0.058 Uiso 0.228(7) 1 calc R U P D 2
H66F H 0.6408 0.5812 0.0595 0.058 Uiso 0.228(7) 1 calc R U P D 2
C65A C 0.5622(5) 0.5253(4) 0.0238(5) 0.050(4) Uani 0.228(7) 1 d D . P D 2
H65D H 0.5362 0.5142 0.0348 0.075 Uiso 0.228(7) 1 calc R U P D 2
H65E H 0.5772 0.5041 0.0074 0.075 Uiso 0.228(7) 1 calc R U P D 2
H65F H 0.5569 0.5483 0.0033 0.075 Uiso 0.228(7) 1 calc R U P D 2
C64A C 0.5678(7) 0.5616(5) 0.0977(5) 0.053(6) Uani 0.228(7) 1 d D . P D 2
H64D H 0.5540 0.5843 0.0824 0.080 Uiso 0.228(7) 1 calc R U P D 2
H64E H 0.5855 0.5723 0.1218 0.080 Uiso 0.228(7) 1 calc R U P D 2
H64F H 0.5474 0.5432 0.1110 0.080 Uiso 0.228(7) 1 calc R U P D 2
H1 H 0.7529(8) 0.4995(8) 0.1228(8) 0.003(5) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N9 Na1 N1 115.77(8) . .
N9 Na1 N3 118.56(8) . .
N1 Na1 N3 114.79(8) . .
N9 Na1 Na2 130.43(7) . .
N1 Na1 Na2 50.09(5) . .
N3 Na1 Na2 67.74(6) . .
N9 Na1 N10 26.44(6) . .
N1 Na1 N10 129.69(7) . .
N3 Na1 N10 92.79(7) . .
Na2 Na1 N10 117.73(5) . .
N9 Na1 Na4 49.51(6) . .
N1 Na1 Na4 75.38(6) . .
N3 Na1 Na4 117.99(6) . .
Na2 Na1 Na4 82.87(4) . .
N10 Na1 Na4 54.36(5) . .
N9 Na1 Na5 70.62(6) . .
N1 Na1 Na5 121.52(6) . .
N3 Na1 Na5 54.11(5) . .
Na2 Na1 Na5 80.55(4) . .
N10 Na1 Na5 44.93(4) . .
Na4 Na1 Na5 68.45(4) . .
C1 N1 N2 108.25(18) . .
C1 N1 Na2 132.46(15) . .
N2 N1 Na2 107.93(13) . .
C1 N1 Na1 117.11(15) . .
N2 N1 Na1 108.34(13) . .
Na2 N1 Na1 78.46(7) . .
N1 C1 C2 109.7(2) . .
N1 C1 C4 121.5(2) . .
C2 C1 C4 128.7(2) . .
N1 Na2 N6 119.31(8) . .
N1 Na2 N4 119.29(8) . .
N6 Na2 N4 119.54(8) . .
N1 Na2 Na1 51.45(5) . .
N6 Na2 Na1 143.08(6) . .
N4 Na2 Na1 72.70(6) . .
N1 Na2 Na6 145.40(7) . .
N6 Na2 Na6 71.92(5) . .
N4 Na2 Na6 51.50(5) . .
Na1 Na2 Na6 98.76(4) . .
N1 Na2 Na3 71.53(6) . .
N6 Na2 Na3 52.10(5) . .
N4 Na2 Na3 144.58(7) . .
Na1 Na2 Na3 96.63(4) . .
Na6 Na2 Na3 99.23(4) . .
N1 Na2 N3 96.08(7) . .
N6 Na2 N3 135.41(7) . .
N4 Na2 N3 26.11(6) . .
Na1 Na2 N3 46.84(5) . .
Na6 Na2 N3 63.73(5) . .
Na3 Na2 N3 130.01(6) . .
N1 Na2 N5 135.58(7) . .
N6 Na2 N5 25.86(6) . .
N4 Na2 N5 96.30(7) . .
Na1 Na2 N5 129.77(5) . .
Na6 Na2 N5 46.39(4) . .
Na3 Na2 N5 64.16(5) . .
N3 Na2 N5 109.56(6) . .
N1 Na2 Na7 106.08(6) . .
N6 Na2 Na7 54.46(5) . .
N4 Na2 Na7 95.94(6) . .
Na1 Na2 Na7 91.38(4) . .
Na6 Na2 Na7 51.13(3) . .
Na3 Na2 Na7 49.73(3) . .
N3 Na2 Na7 92.05(5) . .
N5 Na2 Na7 39.93(4) . .
N1 Na2 Na5 96.51(6) . .
N6 Na2 Na5 104.43(6) . .
N4 Na2 Na5 55.48(5) . .
Na1 Na2 Na5 51.06(3) . .
Na6 Na2 Na5 49.51(3) . .
Na3 Na2 Na5 91.18(4) . .
N3 Na2 Na5 40.93(4) . .
N5 Na2 Na5 81.83(4) . .
Na7 Na2 Na5 52.44(2) . .
N1 Na2 Na4 57.23(5) . .
N6 Na2 Na4 94.40(6) . .
N4 Na2 Na4 104.84(6) . .
Na1 Na2 Na4 49.26(3) . .
Na6 Na2 Na4 90.87(4) . .
Na3 Na2 Na4 49.85(3) . .
N3 Na2 Na4 82.20(5) . .
N5 Na2 Na4 90.24(5) . .
Na7 Na2 Na4 51.56(2) . .
Na5 Na2 Na4 51.76(3) . .
N1 Na2 H1 85.5(6) . .
N6 Na2 H1 85.2(6) . .
N4 Na2 H1 85.7(6) . .
Na1 Na2 H1 59.9(6) . .
Na6 Na2 H1 61.9(6) . .
Na3 Na2 H1 60.5(6) . .
N3 Na2 H1 70.6(6) . .
N5 Na2 H1 70.6(6) . .
Na7 Na2 H1 31.4(6) . .
Na5 Na2 H1 30.7(6) . .
Na4 Na2 H1 29.0(6) . .
C3 N2 N1 106.91(18) . .
C3 N2 Na3 122.61(16) . .
N1 N2 Na3 111.23(13) . .
C3 N2 Na4 129.21(15) . .
N1 N2 Na4 108.54(13) . .
Na3 N2 Na4 75.06(6) . .
C1 C2 C3 104.6(2) . .
C1 C2 H2 127.7 . .
C3 C2 H2 127.7 . .
N7 Na3 N2 122.33(8) . .
N7 Na3 N6 111.12(7) . .
N2 Na3 N6 115.34(7) . .
N7 Na3 N8 26.95(6) . .
N2 Na3 N8 95.88(7) . .
N6 Na3 N8 126.26(7) . .
N7 Na3 Na2 130.51(7) . .
N2 Na3 Na2 67.99(5) . .
N6 Na3 Na2 49.68(5) . .
N8 Na3 Na2 119.46(5) . .
N7 Na3 Na7 50.53(6) . .
N2 Na3 Na7 119.01(6) . .
N6 Na3 Na7 70.75(5) . .
N8 Na3 Na7 55.75(5) . .
Na2 Na3 Na7 81.19(4) . .
N7 Na3 Na4 71.74(6) . .
N2 Na3 Na4 56.35(5) . .
N6 Na3 Na4 120.10(6) . .
N8 Na3 Na4 45.78(5) . .
Na2 Na3 Na4 81.99(4) . .
Na7 Na3 Na4 68.59(3) . .
C12 N3 N4 107.2(2) . .
C12 N3 Na1 118.56(17) . .
N4 N3 Na1 113.04(14) . .
C12 N3 Na5 132.20(16) . .
N4 N3 Na5 105.83(13) . .
Na1 N3 Na5 77.15(7) . .
C12 N3 Na2 139.13(16) . .
N4 N3 Na2 48.18(11) . .
Na1 N3 Na2 65.42(6) . .
Na5 N3 Na2 88.62(7) . .
N2 C3 C2 110.5(2) . .
N2 C3 C8 121.6(2) . .
C2 C3 C8 127.8(2) . .
N9 Na4 N8 150.60(8) . .
N9 Na4 N2 103.56(7) . .
N8 Na4 N2 105.65(7) . .
N9 Na4 N10 30.08(6) . .
N8 Na4 N10 124.86(8) . .
N2 Na4 N10 126.82(7) . .
N9 Na4 Na1 48.73(5) . .
N8 Na4 Na1 152.39(6) . .
N2 Na4 Na1 65.62(5) . .
N10 Na4 Na1 61.91(5) . .
N9 Na4 Na3 142.38(7) . .
N8 Na4 Na3 64.48(5) . .
N2 Na4 Na3 48.59(5) . .
N10 Na4 Na3 141.12(6) . .
Na1 Na4 Na3 93.68(4) . .
N9 Na4 Na7 123.73(6) . .
N8 Na4 Na7 53.94(5) . .
N2 Na4 Na7 99.56(5) . .
N10 Na4 Na7 97.50(5) . .
Na1 Na4 Na7 100.25(4) . .
Na3 Na4 Na7 55.04(3) . .
N9 Na4 Na5 63.49(6) . .
N8 Na4 Na5 108.23(6) . .
N2 Na4 Na5 110.67(5) . .
N10 Na4 Na5 42.23(4) . .
Na1 Na4 Na5 56.54(3) . .
Na3 Na4 Na5 99.53(4) . .
Na7 Na4 Na5 60.42(3) . .
N9 Na4 Na2 95.51(6) . .
N8 Na4 Na2 105.71(6) . .
N2 Na4 Na2 50.00(5) . .
N10 Na4 Na2 96.92(5) . .
Na1 Na4 Na2 47.87(3) . .
Na3 Na4 Na2 48.16(3) . .
Na7 Na4 Na2 63.26(3) . .
Na5 Na4 Na2 63.30(3) . .
N9 Na4 H1 94.6(7) . .
N8 Na4 H1 93.5(7) . .
N2 Na4 H1 80.2(6) . .
N10 Na4 H1 81.1(6) . .
Na1 Na4 H1 59.7(7) . .
Na3 Na4 H1 60.1(6) . .
Na7 Na4 H1 40.6(7) . .
Na5 Na4 H1 39.8(6) . .
Na2 Na4 H1 30.8(6) . .
C14 N4 N3 108.0(2) . .
C14 N4 Na2 129.37(16) . .
N3 N4 Na2 105.71(14) . .
C14 N4 Na6 120.49(16) . .
N3 N4 Na6 111.94(14) . .
Na2 N4 Na6 78.21(7) . .
C1 C4 C5 108.87(19) . .
C1 C4 C6 109.9(2) . .
C5 C4 C6 109.2(2) . .
C1 C4 C7 111.50(19) . .
C5 C4 C7 108.5(2) . .
C6 C4 C7 108.8(2) . .
N10 Na5 N12 146.35(8) . .
N10 Na5 N3 105.98(8) . .
N12 Na5 N3 107.57(7) . .
N10 Na5 N11 119.96(7) . .
N12 Na5 N11 30.40(6) . .
N3 Na5 N11 131.25(7) . .
N10 Na5 Na6 153.11(7) . .
N12 Na5 Na6 49.06(5) . .
N3 Na5 Na6 68.65(5) . .
N11 Na5 Na6 63.07(5) . .
N10 Na5 Na1 65.14(5) . .
N12 Na5 Na1 144.45(6) . .
N3 Na5 Na1 48.73(5) . .
N11 Na5 Na1 140.68(6) . .
Na6 Na5 Na1 95.42(4) . .
N10 Na5 Na4 52.68(5) . .
N12 Na5 Na4 122.10(6) . .
N3 Na5 Na4 100.44(6) . .
N11 Na5 Na4 95.17(5) . .
Na6 Na5 Na4 101.32(4) . .
Na1 Na5 Na4 55.00(3) . .
N10 Na5 Na7 105.96(6) . .
N12 Na5 Na7 63.09(6) . .
N3 Na5 Na7 112.20(6) . .
N11 Na5 Na7 42.32(4) . .
Na6 Na5 Na7 56.52(3) . .
Na1 Na5 Na7 98.49(3) . .
Na4 Na5 Na7 59.57(3) . .
N10 Na5 Na2 106.69(6) . .
N12 Na5 Na2 96.60(6) . .
N3 Na5 Na2 50.45(5) . .
N11 Na5 Na2 98.36(5) . .
Na6 Na5 Na2 48.75(3) . .
Na1 Na5 Na2 48.39(3) . .
Na4 Na5 Na2 64.95(3) . .
Na7 Na5 Na2 63.65(3) . .
N10 Na5 H1 91.1(6) . .
N12 Na5 H1 96.2(6) . .
N3 Na5 H1 81.6(7) . .
N11 Na5 H1 82.1(6) . .
Na6 Na5 H1 62.2(6) . .
Na1 Na5 H1 58.6(6) . .
Na4 Na5 H1 39.4(6) . .
Na7 Na5 H1 40.1(6) . .
Na2 Na5 H1 32.4(7) . .
C23 N5 N6 107.31(18) . .
C23 N5 Na6 122.70(16) . .
N6 N5 Na6 112.59(14) . .
C23 N5 Na7 126.66(15) . .
N6 N5 Na7 106.22(13) . .
Na6 N5 Na7 78.59(6) . .
C23 N5 Na2 143.21(15) . .
N6 N5 Na2 47.54(10) . .
Na6 N5 Na2 65.76(5) . .
Na7 N5 Na2 89.40(6) . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
N12 Na6 N5 117.44(8) . .
N12 Na6 N4 114.27(8) . .
N5 Na6 N4 115.93(8) . .
N12 Na6 Na2 130.09(7) . .
N5 Na6 Na2 67.85(5) . .
N4 Na6 Na2 50.29(5) . .
N12 Na6 N11 25.94(6) . .
N5 Na6 N11 92.53(7) . .
N4 Na6 N11 126.07(7) . .
Na2 Na6 N11 116.23(5) . .
N12 Na6 Na5 50.51(6) . .
N5 Na6 Na5 117.05(6) . .
N4 Na6 Na5 72.57(6) . .
Na2 Na6 Na5 81.73(4) . .
N11 Na6 Na5 53.55(4) . .
N12 Na6 Na7 70.65(6) . .
N5 Na6 Na7 52.80(5) . .
N4 Na6 Na7 120.45(6) . .
Na2 Na6 Na7 80.24(4) . .
N11 Na6 Na7 45.02(4) . .
Na5 Na6 Na7 69.07(4) . .
C25 N6 N5 107.92(18) . .
C25 N6 Na2 133.42(15) . .
N5 N6 Na2 106.60(13) . .
C25 N6 Na3 115.25(15) . .
N5 N6 Na3 112.15(13) . .
Na2 N6 Na3 78.23(7) . .
C4 C6 H6A 109.5 . .
C4 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C4 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
N11 Na7 N7 145.74(8) . .
N11 Na7 N5 107.32(7) . .
N7 Na7 N5 106.86(7) . .
N11 Na7 N8 120.18(7) . .
N7 Na7 N8 29.50(6) . .
N5 Na7 N8 129.85(7) . .
N11 Na7 Na3 151.35(6) . .
N7 Na7 Na3 48.88(5) . .
N5 Na7 Na3 69.88(5) . .
N8 Na7 Na3 60.88(5) . .
N11 Na7 Na6 65.55(5) . .
N7 Na7 Na6 145.02(6) . .
N5 Na7 Na6 48.61(5) . .
N8 Na7 Na6 142.29(6) . .
Na3 Na7 Na6 96.16(3) . .
N11 Na7 Na4 103.31(6) . .
N7 Na7 Na4 64.21(5) . .
N5 Na7 Na4 113.91(5) . .
N8 Na7 Na4 42.73(5) . .
Na3 Na7 Na4 56.37(3) . .
Na6 Na7 Na4 100.09(4) . .
N11 Na7 Na5 51.41(5) . .
N7 Na7 Na5 124.00(6) . .
N5 Na7 Na5 99.51(6) . .
N8 Na7 Na5 97.89(5) . .
Na3 Na7 Na5 100.20(3) . .
Na6 Na7 Na5 54.41(3) . .
Na4 Na7 Na5 60.01(3) . .
N11 Na7 Na2 106.07(5) . .
N7 Na7 Na2 97.28(6) . .
N5 Na7 Na2 50.66(5) . .
N8 Na7 Na2 98.54(5) . .
Na3 Na7 Na2 49.08(3) . .
Na6 Na7 Na2 48.63(3) . .
Na4 Na7 Na2 65.18(3) . .
Na5 Na7 Na2 63.91(3) . .
N11 Na7 H1 90.7(6) . .
N7 Na7 H1 95.9(6) . .
N5 Na7 H1 82.6(6) . .
N8 Na7 H1 81.7(6) . .
Na3 Na7 H1 60.7(6) . .
Na6 Na7 H1 60.6(6) . .
Na4 Na7 H1 39.8(6) . .
Na5 Na7 H1 39.6(6) . .
Na2 Na7 H1 32.9(6) . .
C34 N7 N8 107.81(18) . .
C34 N7 Na3 135.53(17) . .
N8 N7 Na3 103.65(14) . .
C34 N7 Na7 127.40(16) . .
N8 N7 Na7 92.81(13) . .
Na3 N7 Na7 80.59(7) . .
C4 C7 H7A 109.5 . .
C4 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C4 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C36 N8 N7 107.48(19) . .
C36 N8 Na4 134.05(16) . .
N7 N8 Na4 116.81(14) . .
C36 N8 Na7 133.49(16) . .
N7 N8 Na7 57.69(11) . .
Na4 N8 Na7 83.33(7) . .
C36 N8 Na3 144.14(16) . .
N7 N8 Na3 49.40(11) . .
Na4 N8 Na3 69.75(6) . .
Na7 N8 Na3 63.37(5) . .
C11 C8 C3 109.9(2) . .
C11 C8 C9 110.1(4) . .
C3 C8 C9 109.9(2) . .
C11 C8 C10 108.4(3) . .
C3 C8 C10 110.9(2) . .
C9 C8 C10 107.6(3) . .
C45 N9 N10 107.37(18) . .
C45 N9 Na1 125.82(16) . .
N10 N9 Na1 105.52(13) . .
C45 N9 Na4 137.57(17) . .
N10 N9 Na4 91.99(13) . .
Na1 N9 Na4 81.76(7) . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C47 N10 N9 107.86(17) . .
C47 N10 Na5 128.88(15) . .
N9 N10 Na5 116.20(14) . .
C47 N10 Na4 142.62(15) . .
N9 N10 Na4 57.93(11) . .
Na5 N10 Na4 85.09(7) . .
C47 N10 Na1 135.89(15) . .
N9 N10 Na1 48.05(10) . .
Na5 N10 Na1 69.92(6) . .
Na4 N10 Na1 63.73(5) . .
C8 C10 H10A 109.5 . .
C8 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C8 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C56 N11 N12 108.35(18) . .
C56 N11 Na7 129.52(15) . .
N12 N11 Na7 116.08(13) . .
C56 N11 Na5 138.37(15) . .
N12 N11 Na5 60.44(11) . .
Na7 N11 Na5 86.27(7) . .
C56 N11 Na6 141.39(15) . .
N12 N11 Na6 47.39(10) . .
Na7 N11 Na6 69.43(5) . .
Na5 N11 Na6 63.38(5) . .
C8 C11 H11A 109.5 . .
C8 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C8 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C58 N12 N11 107.54(18) . .
C58 N12 Na6 131.37(16) . .
N11 N12 Na6 106.68(13) . .
C58 N12 Na5 133.05(17) . .
N11 N12 Na5 89.16(12) . .
Na6 N12 Na5 80.42(7) . .
N3 C12 C13 110.0(2) . .
N3 C12 C15 122.2(2) . .
C13 C12 C15 127.7(2) . .
C12 C13 C14 105.2(2) . .
C12 C13 H13 127.4 . .
C14 C13 H13 127.4 . .
N4 C14 C13 109.5(2) . .
N4 C14 C19 122.0(2) . .
C13 C14 C19 128.4(2) . .
C16A C15 C18A 117.1(12) . .
C16A C15 C12 109.7(7) . .
C16 C15 C12 110.9(3) . .
C18A C15 C12 113.3(6) . .
C16 C15 C17 110.5(4) . .
C12 C15 C17 109.3(3) . .
C16 C15 C18 108.5(4) . .
C12 C15 C18 111.3(2) . .
C17 C15 C18 106.3(4) . .
C16A C15 C17A 105.6(11) . .
C18A C15 C17A 102.9(10) . .
C12 C15 C17A 107.2(6) . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C15 C18 H18A 109.5 . .
C15 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C15 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C14 C19 C20 110.0(2) . .
C14 C19 C22 109.9(3) . .
C20 C19 C22 110.3(3) . .
C14 C19 C21 111.5(2) . .
C20 C19 C21 108.1(3) . .
C22 C19 C21 107.0(3) . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C19 C22 H22A 109.5 . .
C19 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C19 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
N5 C23 C24 109.9(2) . .
N5 C23 C26 121.9(2) . .
C24 C23 C26 128.1(2) . .
C25 C24 C23 104.8(2) . .
C25 C24 H24 127.6 . .
C23 C24 H24 127.6 . .
N6 C25 C24 110.1(2) . .
N6 C25 C30 122.0(2) . .
C24 C25 C30 127.9(2) . .
C27 C26 C28 113.7(4) . .
C27 C26 C23 113.3(3) . .
C28A C26 C23 111.1(3) . .
C28 C26 C23 108.0(3) . .
C28A C26 C29A 113.0(4) . .
C23 C26 C29A 109.4(3) . .
C27 C26 C29 106.7(4) . .
C28 C26 C29 106.3(4) . .
C23 C26 C29 108.6(3) . .
C28A C26 C27A 107.0(4) . .
C23 C26 C27A 110.9(3) . .
C29A C26 C27A 105.3(4) . .
C26 C27A H27A 109.5 . .
C26 C27A H27B 109.5 . .
H27A C27A H27B 109.5 . .
C26 C27A H27C 109.5 . .
H27A C27A H27C 109.5 . .
H27B C27A H27C 109.5 . .
C26 C28A H28A 109.5 . .
C26 C28A H28B 109.5 . .
H28A C28A H28B 109.5 . .
C26 C28A H28C 109.5 . .
H28A C28A H28C 109.5 . .
H28B C28A H28C 109.5 . .
C26 C29 H29A 109.5 . .
C26 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C26 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C25 C30 C32 108.8(2) . .
C25 C30 C31 110.2(2) . .
C32 C30 C31 109.2(2) . .
C25 C30 C33 111.71(19) . .
C32 C30 C33 109.3(2) . .
C31 C30 C33 107.6(2) . .
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C30 C32 H32A 109.5 . .
C30 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C30 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C30 C33 H33A 109.5 . .
C30 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C30 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
N7 C34 C35 109.7(2) . .
N7 C34 C37 121.4(2) . .
C35 C34 C37 128.9(2) . .
C34 C35 C36 104.9(2) . .
C34 C35 H35 127.6 . .
C36 C35 H35 127.6 . .
N8 C36 C35 110.1(2) . .
N8 C36 C41 122.3(2) . .
C35 C36 C41 127.5(2) . .
C38A C37 C34 108.1(5) . .
C39 C37 C34 108.9(3) . .
C38A C37 C40A 113.3(12) . .
C34 C37 C40A 108.2(7) . .
C39 C37 C38 109.7(3) . .
C34 C37 C38 111.2(2) . .
C39 C37 C40 110.2(3) . .
C34 C37 C40 110.2(2) . .
C38 C37 C40 106.6(3) . .
C38A C37 C39A 108.3(9) . .
C34 C37 C39A 110.4(4) . .
C40A C37 C39A 108.5(11) . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C37 C39 H39A 109.5 . .
C37 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C37 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C37 C40 H40A 109.5 . .
C37 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C37 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C36 C41 C43 109.4(2) . .
C36 C41 C42 109.0(3) . .
C43 C41 C42 109.7(3) . .
C36 C41 C44 111.7(2) . .
C43 C41 C44 107.3(3) . .
C42 C41 C44 109.8(4) . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C41 C43 H43A 109.5 . .
C41 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C41 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C41 C44 H44A 109.5 . .
C41 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C41 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
N9 C45 C46 110.1(2) . .
N9 C45 C48 121.3(2) . .
C46 C45 C48 128.6(2) . .
C45 C46 C47 104.9(2) . .
C45 C46 H46 127.5 . .
C47 C46 H46 127.5 . .
N10 C47 C46 109.8(2) . .
N10 C47 C52 122.1(2) . .
C46 C47 C52 128.0(2) . .
C45 C48 C51 110.8(2) . .
C45 C48 C49 109.9(2) . .
C51 C48 C49 108.6(2) . .
C45 C48 C50 108.9(2) . .
C51 C48 C50 109.4(3) . .
C49 C48 C50 109.2(2) . .
C48 C49 H49A 109.5 . .
C48 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C48 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C48 C50 H50A 109.5 . .
C48 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C48 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C48 C51 H51A 109.5 . .
C48 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C48 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C47 C52 C54 108.7(2) . .
C47 C52 C53 109.7(2) . .
C54 C52 C53 108.7(2) . .
C47 C52 C55 111.37(19) . .
C54 C52 C55 109.3(2) . .
C53 C52 C55 109.0(2) . .
C52 C53 H53A 109.5 . .
C52 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C52 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C52 C54 H54A 109.5 . .
C52 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C52 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C52 C55 H55A 109.5 . .
C52 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
C52 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
N11 C56 C57 109.54(19) . .
N11 C56 C59 122.2(2) . .
C57 C56 C59 128.1(2) . .
C58 C57 C56 104.72(19) . .
C58 C57 H57 127.6 . .
C56 C57 H57 127.6 . .
N12 C58 C57 109.8(2) . .
N12 C58 C63 120.9(2) . .
C57 C58 C63 129.2(2) . .
C56 C59 C61 109.8(2) . .
C56 C59 C62 111.73(19) . .
C61 C59 C62 108.9(2) . .
C56 C59 C60 108.58(19) . .
C61 C59 C60 109.5(2) . .
C62 C59 C60 108.2(2) . .
C59 C60 H60A 109.5 . .
C59 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C59 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
C59 C61 H61A 109.5 . .
C59 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
C59 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
C59 C62 H62A 109.5 . .
C59 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
C59 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
C64A C63 C58 114.1(6) . .
C65 C63 C58 111.4(3) . .
C65 C63 C64 113.0(4) . .
C58 C63 C64 109.7(3) . .
C65 C63 C66 109.8(3) . .
C58 C63 C66 108.6(2) . .
C64 C63 C66 104.0(4) . .
C64A C63 C66A 116.8(11) . .
C58 C63 C66A 110.8(5) . .
C64A C63 C65A 111.8(12) . .
C58 C63 C65A 105.2(5) . .
C66A C63 C65A 96.1(9) . .
C63 C64 H64A 109.5 . .
C63 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
C63 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
C63 C65 H65A 109.5 . .
C63 C65 H65B 109.5 . .
H65A C65 H65B 109.5 . .
C63 C65 H65C 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
C63 C66 H66A 109.5 . .
C63 C66 H66B 109.5 . .
H66A C66 H66B 109.5 . .
C63 C66 H66C 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
C68 C67 C67 119.87(16) . 3_675
C68 C67 H67 120.1 . .
C67 C67 H67 120.1 3_675 .
C67 C68 C69 120.5(3) . .
C67 C68 H68 119.8 . .
C69 C68 H68 119.8 . .
C69 C69 C68 119.64(17) 3_675 .
C69 C69 H69 120.2 3_675 .
C68 C69 H69 120.2 . .
C15 C17A H17D 109.5 . .
C15 C17A H17E 109.5 . .
H17D C17A H17E 109.5 . .
C15 C17A H17F 109.5 . .
H17D C17A H17F 109.5 . .
H17E C17A H17F 109.5 . .
C15 C16A H16D 109.5 . .
C15 C16A H16E 109.5 . .
H16D C16A H16E 109.5 . .
C15 C16A H16F 109.5 . .
H16D C16A H16F 109.5 . .
H16E C16A H16F 109.5 . .
C15 C18A H18D 109.5 . .
C15 C18A H18E 109.5 . .
H18D C18A H18E 109.5 . .
C15 C18A H18F 109.5 . .
H18D C18A H18F 109.5 . .
H18E C18A H18F 109.5 . .
C26 C27 H27D 109.5 . .
C26 C27 H27E 109.5 . .
H27D C27 H27E 109.5 . .
C26 C27 H27F 109.5 . .
H27D C27 H27F 109.5 . .
H27E C27 H27F 109.5 . .
C26 C29A H29D 109.5 . .
C26 C29A H29E 109.5 . .
H29D C29A H29E 109.5 . .
C26 C29A H29F 109.5 . .
H29D C29A H29F 109.5 . .
H29E C29A H29F 109.5 . .
C26 C28 H28D 109.5 . .
C26 C28 H28E 109.5 . .
H28D C28 H28E 109.5 . .
C26 C28 H28F 109.5 . .
H28D C28 H28F 109.5 . .
H28E C28 H28F 109.5 . .
C37 C39A H39D 109.5 . .
C37 C39A H39E 109.5 . .
H39D C39A H39E 109.5 . .
C37 C39A H39F 109.5 . .
H39D C39A H39F 109.5 . .
H39E C39A H39F 109.5 . .
C37 C38A H38D 109.5 . .
C37 C38A H38E 109.5 . .
H38D C38A H38E 109.5 . .
C37 C38A H38F 109.5 . .
H38D C38A H38F 109.5 . .
H38E C38A H38F 109.5 . .
C37 C40A H40D 109.5 . .
C37 C40A H40E 109.5 . .
H40D C40A H40E 109.5 . .
C37 C40A H40F 109.5 . .
H40D C40A H40F 109.5 . .
H40E C40A H40F 109.5 . .
C63 C66A H66D 109.5 . .
C63 C66A H66E 109.5 . .
H66D C66A H66E 109.5 . .
C63 C66A H66F 109.5 . .
H66D C66A H66F 109.5 . .
H66E C66A H66F 109.5 . .
C63 C65A H65D 109.5 . .
C63 C65A H65E 109.5 . .
H65D C65A H65E 109.5 . .
C63 C65A H65F 109.5 . .
H65D C65A H65F 109.5 . .
H65E C65A H65F 109.5 . .
C63 C64A H64D 109.5 . .
C63 C64A H64E 109.5 . .
H64D C64A H64E 109.5 . .
C63 C64A H64F 109.5 . .
H64D C64A H64F 109.5 . .
H64E C64A H64F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Na1 N9 2.329(2) .
Na1 N1 2.396(2) .
Na1 N3 2.408(2) .
Na1 Na2 3.0021(15) .
Na1 N10 3.017(2) .
Na1 Na4 3.0669(15) .
Na1 Na5 3.1234(14) .
N1 C1 1.349(3) .
N1 N2 1.392(3) .
N1 Na2 2.350(2) .
C1 C2 1.394(3) .
C1 C4 1.518(3) .
Na2 N6 2.353(2) .
Na2 N4 2.365(2) .
Na2 Na6 3.0094(14) .
Na2 Na3 3.0219(14) .
Na2 N3 3.055(2) .
Na2 N5 3.057(2) .
Na2 Na7 3.9522(15) .
Na2 Na5 3.9610(15) .
Na2 Na4 4.0166(16) .
Na2 H1 2.38(3) .
N2 C3 1.348(3) .
N2 Na3 2.407(2) .
N2 Na4 2.671(2) .
C2 C3 1.395(3) .
C2 H2 0.9500 .
Na3 N7 2.330(2) .
Na3 N6 2.436(2) .
Na3 N8 2.982(2) .
Na3 Na7 3.0516(14) .
Na3 Na4 3.1005(15) .
N3 C12 1.352(3) .
N3 N4 1.397(3) .
N3 Na5 2.595(2) .
C3 C8 1.521(3) .
Na4 N9 2.357(2) .
Na4 N8 2.368(2) .
Na4 N10 2.780(2) .
Na4 Na7 3.4665(15) .
Na4 Na5 3.4822(15) .
Na4 H1 2.25(2) .
N4 C14 1.350(3) .
N4 Na6 2.406(2) .
C4 C5 1.533(3) .
C4 C6 1.533(3) .
C4 C7 1.533(3) .
Na5 N10 2.349(2) .
Na5 N12 2.383(2) .
Na5 N11 2.739(2) .
Na5 Na6 3.0441(15) .
Na5 Na7 3.4964(15) .
Na5 H1 2.27(3) .
N5 C23 1.349(3) .
N5 N6 1.391(2) .
N5 Na6 2.390(2) .
N5 Na7 2.537(2) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
Na6 N12 2.332(2) .
Na6 N11 3.036(2) .
Na6 Na7 3.1221(14) .
N6 C25 1.344(3) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
Na7 N11 2.359(2) .
Na7 N7 2.388(2) .
Na7 N8 2.822(2) .
Na7 H1 2.29(3) .
N7 C34 1.351(3) .
N7 N8 1.391(3) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
N8 C36 1.343(3) .
C8 C11 1.514(5) .
C8 C9 1.528(5) .
C8 C10 1.543(4) .
N9 C45 1.345(3) .
N9 N10 1.394(3) .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
N10 C47 1.341(3) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
N11 C56 1.336(3) .
N11 N12 1.386(3) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
N12 C58 1.346(3) .
C12 C13 1.394(4) .
C12 C15 1.519(4) .
C13 C14 1.395(4) .
C13 H13 0.9500 .
C14 C19 1.515(4) .
C15 C16A 1.494(14) .
C15 C16 1.503(5) .
C15 C18A 1.518(14) .
C15 C17 1.521(6) .
C15 C18 1.557(6) .
C15 C17A 1.607(13) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
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 1.523(4) .
C19 C22 1.532(4) .
C19 C21 1.546(4) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C24 1.397(3) .
C23 C26 1.523(3) .
C24 C25 1.388(3) .
C24 H24 0.9500 .
C25 C30 1.517(3) .
C26 C27 1.477(5) .
C26 C28A 1.478(6) .
C26 C28 1.507(8) .
C26 C29A 1.524(7) .
C26 C29 1.592(7) .
C26 C27A 1.613(6) .
C27A H27A 0.9800 .
C27A H27B 0.9800 .
C27A H27C 0.9800 .
C28A H28A 0.9800 .
C28A H28B 0.9800 .
C28A H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 C32 1.520(4) .
C30 C31 1.529(4) .
C30 C33 1.536(3) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 C35 1.390(3) .
C34 C37 1.519(3) .
C35 C36 1.394(4) .
C35 H35 0.9500 .
C36 C41 1.517(3) .
C37 C38A 1.490(13) .
C37 C39 1.505(5) .
C37 C40A 1.525(13) .
C37 C38 1.540(5) .
C37 C40 1.541(5) .
C37 C39A 1.558(12) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 C43 1.522(4) .
C41 C42 1.525(5) .
C41 C44 1.538(5) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 C46 1.388(3) .
C45 C48 1.513(3) .
C46 C47 1.395(3) .
C46 H46 0.9500 .
C47 C52 1.516(3) .
C48 C51 1.536(4) .
C48 C49 1.538(4) .
C48 C50 1.538(5) .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C52 C54 1.525(3) .
C52 C53 1.530(4) .
C52 C55 1.531(3) .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C56 C57 1.401(3) .
C56 C59 1.515(3) .
C57 C58 1.392(3) .
C57 H57 0.9500 .
C58 C63 1.519(3) .
C59 C61 1.526(3) .
C59 C62 1.530(3) .
C59 C60 1.531(3) .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
C63 C64A 1.315(11) .
C63 C65 1.465(5) .
C63 C64 1.555(5) .
C63 C66 1.588(5) .
C63 C66A 1.591(11) .
C63 C65A 1.671(12) .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
C65 H65A 0.9800 .
C65 H65B 0.9800 .
C65 H65C 0.9800 .
C66 H66A 0.9800 .
C66 H66B 0.9800 .
C66 H66C 0.9800 .
C67 C68 1.374(4) .
C67 C67 1.397(6) 3_675
C67 H67 0.9500 .
C68 C69 1.395(4) .
C68 H68 0.9500 .
C69 C69 1.386(6) 3_675
C69 H69 0.9500 .
C17A H17D 0.9800 .
C17A H17E 0.9800 .
C17A H17F 0.9800 .
C16A H16D 0.9800 .
C16A H16E 0.9800 .
C16A H16F 0.9800 .
C18A H18D 0.9800 .
C18A H18E 0.9800 .
C18A H18F 0.9800 .
C27 H27D 0.9800 .
C27 H27E 0.9800 .
C27 H27F 0.9800 .
C29A H29D 0.9800 .
C29A H29E 0.9800 .
C29A H29F 0.9800 .
C28 H28D 0.9800 .
C28 H28E 0.9800 .
C28 H28F 0.9800 .
C39A H39D 0.9800 .
C39A H39E 0.9800 .
C39A H39F 0.9800 .
C38A H38D 0.9800 .
C38A H38E 0.9800 .
C38A H38F 0.9800 .
C40A H40D 0.9800 .
C40A H40E 0.9800 .
C40A H40F 0.9800 .
C66A H66D 0.9800 .
C66A H66E 0.9800 .
C66A H66F 0.9800 .
C65A H65D 0.9800 .
C65A H65E 0.9800 .
C65A H65F 0.9800 .
C64A H64D 0.9800 .
C64A H64E 0.9800 .
C64A H64F 0.9800 .
