#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:56:23 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180281 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/67/7116744.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_7116744
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            'C12.17 H20.33 N2 Na'
_chemical_formula_weight         217.63
_chemical_properties_physical    Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_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                 100.11(3)
_cell_angle_gamma                90
_cell_formula_units_Z            24
_cell_length_a                   15.184(3)
_cell_length_b                   19.831(4)
_cell_length_c                   26.107(5)
_cell_measurement_temperature    100(2)
_cell_volume                     7739(3)
_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 0.877
_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  0.1059
_diffrn_reflns_av_unetI/netI     0.0854
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.877
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            75996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.877
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         31.206
_diffrn_reflns_theta_min         1.297
_diffrn_source                   'Australian Synchrotron'
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_description       plate
_exptl_crystal_F_000             2840
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.719
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       0.0204(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     889
_refine_ls_number_reflns         22016
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1179
_refine_ls_R_factor_gt           0.0675
_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)+(0.0902P)²+2.2027P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1635
_refine_ls_wR_factor_ref         0.1923
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13393
_reflns_number_total             22016
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc00996k3.cif
_cod_data_source_block           '[Na(pz)]'
_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_database_code               7116744
#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   0.991
_shelx_estimated_absorpt_t_max   0.997
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.03232(6) 0.74145(4) 0.39807(3) 0.02918(19) Uani 1 1 d . . . . .
N1 N -0.01389(11) 0.77553(8) 0.29099(6) 0.0237(3) Uani 1 1 d . . . . .
C1 C 0.00080(13) 0.79998(10) 0.24491(7) 0.0224(4) Uani 1 1 d . . . . .
Na2 Na 0.19192(5) 0.77300(4) 0.31441(3) 0.02683(18) Uani 1 1 d . . . . .
N2 N 0.02574(11) 0.81974(8) 0.32968(6) 0.0229(3) Uani 1 1 d . . . . .
C2 C 0.05004(14) 0.85979(10) 0.25309(7) 0.0250(4) Uani 1 1 d . . . . .
H2 H 0.0702 0.8871 0.2276 0.030 Uiso 1 1 calc R U . . .
Na3 Na 0.36068(5) 0.73906(4) 0.42754(3) 0.02555(18) Uani 1 1 d . . . . .
N3 N 0.20693(11) 0.71355(8) 0.42266(6) 0.0248(3) Uani 1 1 d . . . . .
C3 C 0.06323(13) 0.87087(10) 0.30670(7) 0.0217(4) Uani 1 1 d . . . . .
Na4 Na 0.51080(6) 0.76696(4) 0.34303(3) 0.02983(19) Uani 1 1 d . . . . .
N4 N 0.18452(11) 0.68548(8) 0.37329(6) 0.0237(3) Uani 1 1 d . . . . .
C4 C -0.03459(14) 0.76704(10) 0.19283(7) 0.0254(4) Uani 1 1 d . . . . .
Na5 Na 0.69510(5) 0.73630(4) 0.41426(3) 0.02882(19) Uani 1 1 d . . . . .
N5 N 0.34478(11) 0.80299(8) 0.31577(6) 0.0230(3) Uani 1 1 d . . . . .
C5 C 0.04298(17) 0.75514(14) 0.16354(9) 0.0424(6) Uani 1 1 d . . . . .
H5A H 0.0690 0.7986 0.1563 0.064 Uiso 1 1 calc R U . . .
H5B H 0.0208 0.7318 0.1307 0.064 Uiso 1 1 calc R U . . .
H5C H 0.0887 0.7274 0.1849 0.064 Uiso 1 1 calc R U . . .
Na6 Na 0.84746(6) 0.75893(5) 0.32530(3) 0.0308(2) Uani 1 1 d . . . . .
N6 N 0.36513(11) 0.82574(8) 0.36690(6) 0.0231(3) Uani 1 1 d . . . . .
C6 C -0.10288(18) 0.81388(12) 0.16069(9) 0.0395(6) Uani 1 1 d . . . . .
H6A H -0.1519 0.8227 0.1797 0.059 Uiso 1 1 calc R U . . .
H6B H -0.1267 0.7924 0.1273 0.059 Uiso 1 1 calc R U . . .
H6C H -0.0738 0.8565 0.1545 0.059 Uiso 1 1 calc R U . . .
N7 N 0.55823(11) 0.73005(8) 0.45137(6) 0.0232(3) Uani 1 1 d . . . . .
C7 C -0.07982(17) 0.69955(12) 0.19888(8) 0.0358(5) Uani 1 1 d . . . . .
H7A H -0.0361 0.6681 0.2179 0.054 Uiso 1 1 calc R U . . .
H7B H -0.1034 0.6810 0.1644 0.054 Uiso 1 1 calc R U . . .
H7C H -0.1290 0.7062 0.2182 0.054 Uiso 1 1 calc R U . . .
N8 N 0.51644(11) 0.68757(8) 0.41198(6) 0.0233(3) Uani 1 1 d . . . . .
C8 C 0.10520(13) 0.93162(10) 0.33687(7) 0.0237(4) Uani 1 1 d . . . . .
N9 N 0.65899(12) 0.73063(8) 0.32210(6) 0.0247(3) Uani 1 1 d . . . . .
C9 C 0.17640(15) 0.96273(11) 0.30934(8) 0.0309(4) Uani 1 1 d . . . . .
H9A H 0.2242 0.9298 0.3082 0.046 Uiso 1 1 calc R U . . .
H9B H 0.2015 1.0029 0.3284 0.046 Uiso 1 1 calc R U . . .
H9C H 0.1492 0.9754 0.2738 0.046 Uiso 1 1 calc R U . . .
N10 N 0.66865(11) 0.80055(9) 0.32625(6) 0.0248(3) Uani 1 1 d . . . . .
C10 C 0.03167(14) 0.98405(11) 0.33960(8) 0.0302(4) Uani 1 1 d . . . . .
H10A H 0.0023 0.9959 0.3043 0.045 Uiso 1 1 calc R U . . .
H10B H 0.0584 1.0245 0.3575 0.045 Uiso 1 1 calc R U . . .
H10C H -0.0126 0.9651 0.3588 0.045 Uiso 1 1 calc R U . . .
N11 N 0.88097(12) 0.76366(9) 0.41726(6) 0.0269(4) Uani 1 1 d . . . . .
C11 C 0.14835(15) 0.91143(11) 0.39250(7) 0.0305(4) Uani 1 1 d . . . . .
H11A H 0.1032 0.8906 0.4100 0.046 Uiso 1 1 calc R U . . .
H11B H 0.1726 0.9516 0.4118 0.046 Uiso 1 1 calc R U . . .
H11C H 0.1968 0.8792 0.3911 0.046 Uiso 1 1 calc R U . . .
N12 N 0.87089(12) 0.69402(9) 0.41323(6) 0.0267(4) Uani 1 1 d . . . . .
C12 C 0.17191(13) 0.67341(9) 0.45579(7) 0.0212(4) Uani 1 1 d . . . . .
C13 C 0.12672(13) 0.61941(10) 0.42871(7) 0.0223(4) Uani 1 1 d . . . . .
H13 H 0.0957 0.5840 0.4424 0.027 Uiso 1 1 calc R U . . .
C14 C 0.13720(13) 0.62890(9) 0.37687(7) 0.0208(4) Uani 1 1 d . . . . .
C15 C 0.18261(14) 0.69068(11) 0.51324(7) 0.0284(4) Uani 1 1 d D . . . .
C16 C 0.2748(2) 0.72424(18) 0.53192(12) 0.0356(8) Uani 0.719(4) 1 d D . P A 1
H16A H 0.2803 0.7367 0.5687 0.053 Uiso 0.719(4) 1 calc R U P A 1
H16B H 0.2799 0.7648 0.5112 0.053 Uiso 0.719(4) 1 calc R U P A 1
H16C H 0.3225 0.6925 0.5277 0.053 Uiso 0.719(4) 1 calc R U P A 1
C17 C 0.1116(2) 0.74605(17) 0.51895(12) 0.0364(8) Uani 0.719(4) 1 d D . P A 1
H17A H 0.0514 0.7275 0.5082 0.055 Uiso 0.719(4) 1 calc R U P A 1
H17B H 0.1197 0.7847 0.4969 0.055 Uiso 0.719(4) 1 calc R U P A 1
H17C H 0.1192 0.7606 0.5553 0.055 Uiso 0.719(4) 1 calc R U P A 1
C18 C 0.1699(3) 0.63142(16) 0.54558(11) 0.0369(8) Uani 0.719(4) 1 d D . P A 1
H18A H 0.1103 0.6123 0.5337 0.055 Uiso 0.719(4) 1 calc R U P A 1
H18B H 0.1755 0.6453 0.5820 0.055 Uiso 0.719(4) 1 calc R U P A 1
H18C H 0.2155 0.5974 0.5424 0.055 Uiso 0.719(4) 1 calc R U P A 1
C19 C 0.10160(14) 0.58513(10) 0.33003(7) 0.0244(4) Uani 1 1 d . . . . .
C20 C 0.13850(16) 0.60885(13) 0.28217(8) 0.0362(5) Uani 1 1 d . . . . .
H20A H 0.1182 0.5782 0.2530 0.054 Uiso 1 1 calc R U . . .
H20B H 0.2040 0.6090 0.2900 0.054 Uiso 1 1 calc R U . . .
H20C H 0.1169 0.6545 0.2728 0.054 Uiso 1 1 calc R U . . .
C21 C -0.00061(15) 0.58950(12) 0.31813(8) 0.0326(5) Uani 1 1 d . . . . .
H21A H -0.0251 0.5745 0.3486 0.049 Uiso 1 1 calc R U . . .
H21B H -0.0235 0.5605 0.2884 0.049 Uiso 1 1 calc R U . . .
H21C H -0.0187 0.6362 0.3099 0.049 Uiso 1 1 calc R U . . .
C22 C 0.1294(2) 0.51197(12) 0.34160(9) 0.0434(6) Uani 1 1 d . . . . .
H22A H 0.1031 0.4956 0.3710 0.065 Uiso 1 1 calc R U . . .
H22B H 0.1948 0.5092 0.3504 0.065 Uiso 1 1 calc R U . . .
H22C H 0.1082 0.4841 0.3109 0.065 Uiso 1 1 calc R U . . .
C23 C 0.37451(12) 0.84986(10) 0.28526(7) 0.0203(4) Uani 1 1 d . . . . .
C24 C 0.41475(13) 0.90313(10) 0.31574(7) 0.0224(4) Uani 1 1 d . . . . .
H24 H 0.4417 0.9423 0.3044 0.027 Uiso 1 1 calc R U . . .
C25 C 0.40656(13) 0.88592(10) 0.36684(7) 0.0208(4) Uani 1 1 d . . . . .
C26 C 0.36756(14) 0.83802(10) 0.22720(7) 0.0249(4) Uani 1 1 d . . . . .
C27 C 0.44482(18) 0.79236(14) 0.21864(9) 0.0426(6) Uani 1 1 d . . . . .
H27A H 0.5018 0.8145 0.2323 0.064 Uiso 1 1 calc R U . . .
H27B H 0.4410 0.7839 0.1813 0.064 Uiso 1 1 calc R U . . .
H27C H 0.4412 0.7495 0.2368 0.064 Uiso 1 1 calc R U . . .
C28 C 0.3740(2) 0.90450(13) 0.19899(8) 0.0482(7) Uani 1 1 d . . . . .
H28A H 0.3241 0.9337 0.2038 0.072 Uiso 1 1 calc R U . . .
H28B H 0.3715 0.8959 0.1618 0.072 Uiso 1 1 calc R U . . .
H28C H 0.4307 0.9267 0.2132 0.072 Uiso 1 1 calc R U . . .
C29 C 0.27915(17) 0.80336(15) 0.20538(8) 0.0438(6) Uani 1 1 d . . . . .
H29A H 0.2754 0.7604 0.2235 0.066 Uiso 1 1 calc R U . . .
H29B H 0.2760 0.7949 0.1681 0.066 Uiso 1 1 calc R U . . .
H29C H 0.2293 0.8325 0.2106 0.066 Uiso 1 1 calc R U . . .
C30 C 0.43949(13) 0.92501(10) 0.41647(7) 0.0240(4) Uani 1 1 d . . . . .
C31 C 0.41442(16) 0.88909(12) 0.46348(7) 0.0329(5) Uani 1 1 d . . . . .
H31A H 0.3493 0.8836 0.4585 0.049 Uiso 1 1 calc R U . . .
H31B H 0.4348 0.9159 0.4949 0.049 Uiso 1 1 calc R U . . .
H31C H 0.4431 0.8446 0.4673 0.049 Uiso 1 1 calc R U . . .
C32 C 0.54173(14) 0.93107(12) 0.42428(8) 0.0310(5) Uani 1 1 d . . . . .
H32A H 0.5683 0.8859 0.4261 0.046 Uiso 1 1 calc R U . . .
H32B H 0.5635 0.9553 0.4567 0.046 Uiso 1 1 calc R U . . .
H32C H 0.5587 0.9558 0.3950 0.046 Uiso 1 1 calc R U . . .
C33 C 0.39852(16) 0.99562(12) 0.41212(8) 0.0350(5) Uani 1 1 d . . . . .
H33A H 0.4156 1.0191 0.3823 0.052 Uiso 1 1 calc R U . . .
H33B H 0.4205 1.0210 0.4440 0.052 Uiso 1 1 calc R U . . .
H33C H 0.3332 0.9921 0.4072 0.052 Uiso 1 1 calc R U . . .
C34 C 0.54611(13) 0.70335(10) 0.49719(7) 0.0231(4) Uani 1 1 d . . . . .
C35 C 0.49619(14) 0.64378(10) 0.48808(7) 0.0256(4) Uani 1 1 d . . . . .
H35 H 0.4770 0.6152 0.5132 0.031 Uiso 1 1 calc R U . . .
C36 C 0.48068(13) 0.63536(10) 0.43417(7) 0.0224(4) Uani 1 1 d . . . . .
C37 C 0.58292(14) 0.73394(11) 0.54993(7) 0.0279(4) Uani 1 1 d . . . . .
C38 C 0.63457(16) 0.79865(12) 0.54438(8) 0.0352(5) Uani 1 1 d . . . . .
H38A H 0.6854 0.7886 0.5271 0.053 Uiso 1 1 calc R U . . .
H38B H 0.6564 0.8177 0.5789 0.053 Uiso 1 1 calc R U . . .
H38C H 0.5950 0.8313 0.5235 0.053 Uiso 1 1 calc R U . . .
C39 C 0.64641(19) 0.68318(13) 0.58151(9) 0.0438(6) Uani 1 1 d . . . . .
H39A H 0.6141 0.6412 0.5853 0.066 Uiso 1 1 calc R U . . .
H39B H 0.6692 0.7019 0.6160 0.066 Uiso 1 1 calc R U . . .
H39C H 0.6965 0.6739 0.5635 0.066 Uiso 1 1 calc R U . . .
C40 C 0.50623(18) 0.74918(15) 0.57893(9) 0.0441(6) Uani 1 1 d . . . . .
H40A H 0.4643 0.7806 0.5584 0.066 Uiso 1 1 calc R U . . .
H40B H 0.5302 0.7695 0.6127 0.066 Uiso 1 1 calc R U . . .
H40C H 0.4749 0.7072 0.5843 0.066 Uiso 1 1 calc R U . . .
C41 C 0.43516(14) 0.57643(10) 0.40284(8) 0.0269(4) Uani 1 1 d . . . . .
C42 C 0.50545(15) 0.52185(11) 0.39866(9) 0.0329(5) Uani 1 1 d . . . . .
H42A H 0.5518 0.5405 0.3810 0.049 Uiso 1 1 calc R U . . .
H42B H 0.4767 0.4835 0.3787 0.049 Uiso 1 1 calc R U . . .
H42C H 0.5327 0.5068 0.4336 0.049 Uiso 1 1 calc R U . . .
C43 C 0.36285(16) 0.54620(12) 0.43004(10) 0.0377(5) Uani 1 1 d . . . . .
H43A H 0.3899 0.5315 0.4651 0.057 Uiso 1 1 calc R U . . .
H43B H 0.3354 0.5074 0.4101 0.057 Uiso 1 1 calc R U . . .
H43C H 0.3170 0.5803 0.4323 0.057 Uiso 1 1 calc R U . . .
C44 C 0.39278(16) 0.59990(12) 0.34810(8) 0.0350(5) Uani 1 1 d . . . . .
H44A H 0.3466 0.6337 0.3506 0.053 Uiso 1 1 calc R U . . .
H44B H 0.3657 0.5612 0.3278 0.053 Uiso 1 1 calc R U . . .
H44C H 0.4390 0.6198 0.3308 0.053 Uiso 1 1 calc R U . . .
C45 C 0.67502(13) 0.71201(10) 0.27488(7) 0.0229(4) Uani 1 1 d . . . . .
C46 C 0.69652(13) 0.76889(10) 0.24806(7) 0.0223(4) Uani 1 1 d . . . . .
H46 H 0.7118 0.7703 0.2143 0.027 Uiso 1 1 calc R U . . .
C47 C 0.69086(13) 0.82338(10) 0.28147(7) 0.0223(4) Uani 1 1 d . . . . .
C48 C 0.67040(14) 0.63850(10) 0.25884(8) 0.0261(4) Uani 1 1 d . . . . .
C49 C 0.75568(16) 0.60213(11) 0.28549(9) 0.0333(5) Uani 1 1 d . . . . .
H49A H 0.8077 0.6214 0.2733 0.050 Uiso 1 1 calc R U . . .
H49B H 0.7512 0.5540 0.2769 0.050 Uiso 1 1 calc R U . . .
H49C H 0.7625 0.6078 0.3233 0.050 Uiso 1 1 calc R U . . .
C50 C 0.66331(17) 0.63217(11) 0.19978(8) 0.0345(5) Uani 1 1 d . . . . .
H50A H 0.6087 0.6546 0.1824 0.052 Uiso 1 1 calc R U . . .
H50B H 0.6612 0.5844 0.1901 0.052 Uiso 1 1 calc R U . . .
H50C H 0.7155 0.6534 0.1891 0.052 Uiso 1 1 calc R U . . .
C51 C 0.58912(16) 0.60575(12) 0.27564(10) 0.0374(5) Uani 1 1 d . . . . .
H51A H 0.5935 0.6105 0.3134 0.056 Uiso 1 1 calc R U . . .
H51B H 0.5872 0.5578 0.2664 0.056 Uiso 1 1 calc R U . . .
H51C H 0.5345 0.6279 0.2579 0.056 Uiso 1 1 calc R U . . .
C52 C 0.70942(14) 0.89728(10) 0.27288(8) 0.0253(4) Uani 1 1 d . . . . .
C53 C 0.65446(17) 0.94168(12) 0.30276(10) 0.0386(5) Uani 1 1 d . . . . .
H53A H 0.5907 0.9326 0.2910 0.058 Uiso 1 1 calc R U . . .
H53B H 0.6669 0.9892 0.2965 0.058 Uiso 1 1 calc R U . . .
H53C H 0.6704 0.9319 0.3400 0.058 Uiso 1 1 calc R U . . .
C54 C 0.80898(14) 0.91188(11) 0.29168(9) 0.0316(4) Uani 1 1 d . . . . .
H54A H 0.8250 0.9007 0.3287 0.047 Uiso 1 1 calc R U . . .
H54B H 0.8208 0.9598 0.2866 0.047 Uiso 1 1 calc R U . . .
H54C H 0.8448 0.8845 0.2718 0.047 Uiso 1 1 calc R U . . .
C55 C 0.68551(16) 0.91386(11) 0.21460(9) 0.0347(5) Uani 1 1 d . . . . .
H55A H 0.7220 0.8862 0.1953 0.052 Uiso 1 1 calc R U . . .
H55B H 0.6972 0.9617 0.2092 0.052 Uiso 1 1 calc R U . . .
H55C H 0.6220 0.9043 0.2022 0.052 Uiso 1 1 calc R U . . .
C56 C 0.86700(13) 0.78234(11) 0.46512(7) 0.0259(4) Uani 1 1 d . . . . .
C57 C 0.84778(13) 0.72558(10) 0.49244(7) 0.0257(4) Uani 1 1 d . . . . .
H57 H 0.8349 0.7241 0.5267 0.031 Uiso 1 1 calc R U . . .
C58 C 0.85143(13) 0.67105(10) 0.45868(7) 0.0249(4) Uani 1 1 d . . . . .
C59 C 0.86951(15) 0.85612(11) 0.48054(8) 0.0293(4) Uani 1 1 d . . . . .
C60 C 0.94617(17) 0.89186(12) 0.46034(9) 0.0390(5) Uani 1 1 d . . . . .
H60A H 1.0034 0.8723 0.4769 0.059 Uiso 1 1 calc R U . . .
H60B H 0.9453 0.9400 0.4687 0.059 Uiso 1 1 calc R U . . .
H60C H 0.9388 0.8862 0.4225 0.059 Uiso 1 1 calc R U . . .
C61 C 0.88263(17) 0.86284(12) 0.53996(8) 0.0365(5) Uani 1 1 d . . . . .
H61A H 0.8325 0.8413 0.5527 0.055 Uiso 1 1 calc R U . . .
H61B H 0.8851 0.9107 0.5495 0.055 Uiso 1 1 calc R U . . .
H61C H 0.9387 0.8408 0.5557 0.055 Uiso 1 1 calc R U . . .
C62 C 0.78037(16) 0.88926(12) 0.45638(9) 0.0366(5) Uani 1 1 d . . . . .
H62A H 0.7709 0.8842 0.4185 0.055 Uiso 1 1 calc R U . . .
H62B H 0.7821 0.9373 0.4653 0.055 Uiso 1 1 calc R U . . .
H62C H 0.7313 0.8674 0.4699 0.055 Uiso 1 1 calc R U . . .
C63 C 0.83153(15) 0.59735(11) 0.46716(8) 0.0289(4) Uani 1 1 d . . . . .
C64 C 0.85880(19) 0.57910(13) 0.52477(9) 0.0420(6) Uani 1 1 d . . . . .
H64A H 0.9230 0.5873 0.5358 0.063 Uiso 1 1 calc R U . . .
H64B H 0.8459 0.5314 0.5298 0.063 Uiso 1 1 calc R U . . .
H64C H 0.8250 0.6069 0.5456 0.063 Uiso 1 1 calc R U . . .
C65 C 0.73066(16) 0.58499(12) 0.45048(9) 0.0358(5) Uani 1 1 d . . . . .
H65A H 0.6976 0.6129 0.4716 0.054 Uiso 1 1 calc R U . . .
H65B H 0.7174 0.5373 0.4555 0.054 Uiso 1 1 calc R U . . .
H65C H 0.7126 0.5969 0.4137 0.054 Uiso 1 1 calc R U . . .
C66 C 0.88207(17) 0.55229(12) 0.43479(10) 0.0390(5) Uani 1 1 d . . . . .
H66A H 0.8655 0.5643 0.3980 0.059 Uiso 1 1 calc R U . . .
H66B H 0.8666 0.5050 0.4397 0.059 Uiso 1 1 calc R U . . .
H66C H 0.9466 0.5586 0.4460 0.059 Uiso 1 1 calc R U . . .
C67 C 0.30347(19) 0.89625(13) 0.62746(11) 0.0483(6) Uani 1 1 d D . . . .
C68 C 0.2837(2) 0.91273(13) 0.57578(11) 0.0519(7) Uani 1 1 d D . . . .
H68 H 0.3301 0.9164 0.5558 0.062 Uiso 1 1 calc R U . . .
C69 C 0.1935(3) 0.92422(15) 0.55231(11) 0.0702(11) Uani 1 1 d D . . . .
H69 H 0.1791 0.9338 0.5162 0.084 Uiso 1 1 calc R U . . .
C70 C 0.1267(2) 0.92158(14) 0.58152(12) 0.0536(7) Uani 1 1 d D . . . .
H70 H 0.0666 0.9312 0.5662 0.064 Uiso 1 1 calc R U . . .
C71 C 0.1479(2) 0.90498(15) 0.63261(13) 0.0583(8) Uani 1 1 d D . . . .
H71 H 0.1017 0.9023 0.6529 0.070 Uiso 1 1 calc R U . . .
C72 C 0.23477(19) 0.89196(13) 0.65569(10) 0.0434(6) Uani 1 1 d D . . . .
H72 H 0.2477 0.8799 0.6914 0.052 Uiso 1 1 calc R U . . .
C73 C 0.3975(2) 0.88472(18) 0.65361(19) 0.0909(15) Uani 1 1 d . . . . .
H73A H 0.4376 0.8901 0.6283 0.136 Uiso 1 1 calc R U . . .
H73B H 0.4034 0.8390 0.6680 0.136 Uiso 1 1 calc R U . . .
H73C H 0.4135 0.9175 0.6818 0.136 Uiso 1 1 calc R U . . .
C16A C 0.2551(5) 0.6378(4) 0.5406(3) 0.035(2) Uani 0.281(4) 1 d D . P A 2
H16D H 0.2366 0.5921 0.5292 0.052 Uiso 0.281(4) 1 calc R U P A 2
H16E H 0.2599 0.6410 0.5785 0.052 Uiso 0.281(4) 1 calc R U P A 2
H16F H 0.3133 0.6479 0.5311 0.052 Uiso 0.281(4) 1 calc R U P A 2
C18A C 0.0987(5) 0.6647(5) 0.5343(3) 0.047(2) Uani 0.281(4) 1 d D U P A 2
H18D H 0.0458 0.6902 0.5180 0.070 Uiso 0.281(4) 1 calc R U P A 2
H18E H 0.1078 0.6708 0.5721 0.070 Uiso 0.281(4) 1 calc R U P A 2
H18F H 0.0897 0.6167 0.5260 0.070 Uiso 0.281(4) 1 calc R U P A 2
C17A C 0.2116(8) 0.7599(3) 0.5287(4) 0.055(3) Uani 0.281(4) 1 d D U P A 2
H17D H 0.2699 0.7687 0.5188 0.083 Uiso 0.281(4) 1 calc R U P A 2
H17E H 0.2165 0.7648 0.5664 0.083 Uiso 0.281(4) 1 calc R U P A 2
H17F H 0.1675 0.7922 0.5110 0.083 Uiso 0.281(4) 1 calc R U P A 2
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
N2 Na1 N11 96.81(7) . 1_455
N2 Na1 N3 103.11(7) . .
N11 Na1 N3 154.78(6) 1_455 .
N2 Na1 N12 114.78(7) . 1_455
N11 Na1 N12 30.62(6) 1_455 1_455
N3 Na1 N12 140.79(6) . 1_455
N2 Na1 C12 132.03(7) . .
N11 Na1 C12 129.35(6) 1_455 .
N3 Na1 C12 28.93(5) . .
N12 Na1 C12 112.39(6) 1_455 .
N2 Na1 N4 90.77(6) . .
N11 Na1 N4 166.06(7) 1_455 .
N3 Na1 N4 29.72(5) . .
N12 Na1 N4 135.50(6) 1_455 .
C12 Na1 N4 47.60(5) . .
N2 Na1 N1 29.20(5) . .
N11 Na1 N1 94.53(6) 1_455 .
N3 Na1 N1 110.40(6) . .
N12 Na1 N1 98.75(6) 1_455 .
C12 Na1 N1 133.94(6) . .
N4 Na1 N1 86.39(6) . .
N2 Na1 C14 108.65(6) . .
N11 Na1 C14 138.44(7) 1_455 .
N3 Na1 C14 47.22(5) . .
N12 Na1 C14 107.81(6) 1_455 .
C12 Na1 C14 46.76(5) . .
N4 Na1 C14 27.73(5) . .
N1 Na1 C14 92.59(6) . .
N2 Na1 C13 136.37(7) . .
N11 Na1 C13 122.17(6) 1_455 .
N3 Na1 C13 47.89(6) . .
N12 Na1 C13 95.00(6) 1_455 .
C12 Na1 C13 28.82(5) . .
N4 Na1 C13 47.18(5) . .
N1 Na1 C13 120.17(6) . .
C14 Na1 C13 28.46(5) . .
N2 Na1 Na6 63.33(5) . 1_455
N11 Na1 Na6 48.37(4) 1_455 1_455
N3 Na1 Na6 156.52(5) . 1_455
N12 Na1 Na6 52.36(4) 1_455 1_455
C12 Na1 Na6 156.73(6) . 1_455
N4 Na1 Na6 127.36(5) . 1_455
N1 Na1 Na6 48.26(4) . 1_455
C14 Na1 Na6 116.23(5) . 1_455
C13 Na1 Na6 128.21(5) . 1_455
N2 Na1 Na2 50.75(5) . .
N11 Na1 Na2 147.30(5) 1_455 .
N3 Na1 Na2 55.63(4) . .
N12 Na1 Na2 150.56(5) 1_455 .
C12 Na1 Na2 83.14(5) . .
N4 Na1 Na2 40.55(4) . .
N1 Na1 Na2 55.71(4) . .
C14 Na1 Na2 63.83(4) . .
C13 Na1 Na2 87.65(5) . .
Na6 Na1 Na2 103.96(3) 1_455 .
C1 N1 N2 107.58(15) . .
C1 N1 Na6 131.32(13) . 1_455
N2 N1 Na6 96.27(11) . 1_455
C1 N1 Na1 155.53(13) . .
N2 N1 Na1 55.62(9) . .
Na6 N1 Na1 71.83(5) 1_455 .
N1 C1 C2 109.62(16) . .
N1 C1 C4 123.69(17) . .
C2 C1 C4 126.66(17) . .
N4 Na2 N5 109.51(7) . .
N4 Na2 C3 117.35(7) . .
N5 Na2 C3 120.25(7) . .
N4 Na2 N2 90.21(6) . .
N5 Na2 N2 144.87(6) . .
C3 Na2 N2 28.38(5) . .
N4 Na2 N6 95.75(6) . .
N5 Na2 N6 27.95(5) . .
C3 Na2 N6 110.56(6) . .
N2 Na2 N6 125.10(6) . .
N4 Na2 C2 131.80(7) . .
N5 Na2 C2 118.09(6) . .
C3 Na2 C2 27.75(5) . .
N2 Na2 C2 45.50(5) . .
N6 Na2 C2 123.13(6) . .
N4 Na2 N3 26.10(5) . .
N5 Na2 N3 99.72(6) . .
C3 Na2 N3 106.26(6) . .
N2 Na2 N3 85.28(6) . .
N6 Na2 N3 77.82(5) . .
C2 Na2 N3 130.63(6) . .
N4 Na2 Na1 49.77(5) . .
N5 Na2 Na1 142.33(5) . .
C3 Na2 Na1 67.59(5) . .
N2 Na2 Na1 40.96(4) . .
N6 Na2 Na1 115.02(4) . .
C2 Na2 Na1 85.77(5) . .
N3 Na2 Na1 46.68(4) . .
N4 Na2 Na3 55.46(5) . .
N5 Na2 Na3 59.16(5) . .
C3 Na2 Na3 125.90(5) . .
N2 Na2 Na3 118.38(5) . .
N6 Na2 Na3 40.29(4) . .
C2 Na2 Na3 152.13(5) . .
N3 Na2 Na3 40.57(4) . .
Na1 Na2 Na3 85.86(3) . .
C3 N2 N1 108.18(15) . .
C3 N2 Na1 149.86(13) . .
N1 N2 Na1 95.18(11) . .
C3 N2 Na2 73.95(11) . .
N1 N2 Na2 88.49(10) . .
Na1 N2 Na2 88.29(6) . .
C3 N2 Na6 138.09(12) . 1_455
N1 N2 Na6 55.73(9) . 1_455
Na1 N2 Na6 71.10(5) . 1_455
Na2 N2 Na6 135.08(7) . 1_455
C3 C2 C1 105.38(17) . .
C3 C2 Na2 65.86(11) . .
C1 C2 Na2 84.79(12) . .
C3 C2 H2 127.3 . .
C1 C2 H2 127.3 . .
Na2 C2 H2 114.3 . .
N6 Na3 N3 105.36(7) . .
N6 Na3 N8 92.65(6) . .
N3 Na3 N8 143.14(6) . .
N6 Na3 C36 119.75(7) . .
N3 Na3 C36 118.84(7) . .
N8 Na3 C36 28.82(5) . .
N6 Na3 N7 92.17(6) . .
N3 Na3 N7 161.93(6) . .
N8 Na3 N7 28.05(5) . .
C36 Na3 N7 45.69(5) . .
N6 Na3 N4 94.01(6) . .
N3 Na3 N4 26.98(5) . .
N8 Na3 N4 122.26(6) . .
C36 Na3 N4 107.06(6) . .
N7 Na3 N4 150.05(6) . .
N6 Na3 C35 135.43(7) . .
N3 Na3 C35 117.89(6) . .
N8 Na3 C35 45.73(5) . .
C36 Na3 C35 27.44(5) . .
N7 Na3 C35 44.07(5) . .
N4 Na3 C35 119.65(6) . .
N6 Na3 Na4 49.96(5) . .
N3 Na3 Na4 138.39(5) . .
N8 Na3 Na4 43.06(4) . .
C36 Na3 Na4 69.91(5) . .
N7 Na3 Na4 52.49(4) . .
N4 Na3 Na4 112.73(4) . .
C35 Na3 Na4 88.25(5) . .
N6 Na3 Na2 54.04(5) . .
N3 Na3 Na2 56.35(5) . .
N8 Na3 Na2 117.78(5) . .
C36 Na3 Na2 124.10(5) . .
N7 Na3 Na2 136.83(4) . .
N4 Na3 Na2 39.97(4) . .
C35 Na3 Na2 149.51(5) . .
Na4 Na3 Na2 84.36(3) . .
C12 N3 N4 107.32(15) . .
C12 N3 Na3 125.85(13) . .
N4 N3 Na3 102.35(12) . .
C12 N3 Na1 77.92(11) . .
N4 N3 Na1 77.83(10) . .
Na3 N3 Na1 153.45(8) . .
C12 N3 Na2 148.39(13) . .
N4 N3 Na2 47.61(9) . .
Na3 N3 Na2 83.07(6) . .
Na1 N3 Na2 77.69(5) . .
N2 C3 C2 109.21(17) . .
N2 C3 C8 122.40(16) . .
C2 C3 C8 128.22(18) . .
N2 C3 Na2 77.68(11) . .
C2 C3 Na2 86.39(12) . .
C8 C3 Na2 107.19(12) . .
N8 Na4 N9 93.44(6) . .
N8 Na4 N5 107.06(7) . .
N9 Na4 N5 151.98(6) . .
N8 Na4 N10 112.65(7) . .
N9 Na4 N10 31.66(5) . .
N5 Na4 N10 139.76(6) . .
N8 Na4 N6 91.92(6) . .
N9 Na4 N6 170.60(7) . .
N5 Na4 N6 30.61(5) . .
N10 Na4 N6 138.97(6) . .
N8 Na4 C23 134.90(7) . .
N9 Na4 C23 130.06(6) . .
N5 Na4 C23 28.19(5) . .
N10 Na4 C23 111.57(6) . .
N6 Na4 C23 47.06(5) . .
N8 Na4 N7 28.65(5) . .
N9 Na4 N7 93.52(6) . .
N5 Na4 N7 113.67(6) . .
N10 Na4 N7 98.70(6) . .
N6 Na4 N7 87.50(6) . .
C23 Na4 N7 134.09(6) . .
N8 Na4 C25 108.48(6) . .
N9 Na4 C25 143.58(6) . .
N5 Na4 C25 46.43(5) . .
N10 Na4 C25 111.92(6) . .
N6 Na4 C25 27.05(5) . .
C23 Na4 C25 44.72(5) . .
N7 Na4 C25 92.68(6) . .
N8 Na4 C24 134.78(6) . .
N9 Na4 C24 127.19(6) . .
N5 Na4 C24 45.62(5) . .
N10 Na4 C24 98.57(6) . .
N6 Na4 C24 45.23(5) . .
C23 Na4 C24 26.79(5) . .
N7 Na4 C24 118.26(6) . .
C25 Na4 C24 26.68(5) . .
N8 Na4 Na5 60.90(5) . .
N9 Na4 Na5 48.18(4) . .
N5 Na4 Na5 159.78(5) . .
N10 Na4 Na5 52.84(4) . .
N6 Na4 Na5 129.50(5) . .
C23 Na4 Na5 155.91(5) . .
N7 Na4 Na5 47.68(4) . .
C25 Na4 Na5 118.90(5) . .
C24 Na4 Na5 129.92(5) . .
N8 Na4 Na3 49.98(5) . .
N9 Na4 Na3 143.39(5) . .
N5 Na4 Na3 60.37(4) . .
N10 Na4 Na3 150.83(5) . .
N6 Na4 Na3 42.29(4) . .
C23 Na4 Na3 86.09(5) . .
N7 Na4 Na3 54.40(4) . .
C25 Na4 Na3 63.97(4) . .
C24 Na4 Na3 87.14(4) . .
Na5 Na4 Na3 102.04(3) . .
C14 N4 N3 108.45(15) . .
C14 N4 Na2 138.97(13) . .
N3 N4 Na2 106.29(11) . .
C14 N4 Na1 80.71(11) . .
N3 N4 Na1 72.45(10) . .
Na2 N4 Na1 89.68(6) . .
C14 N4 Na3 135.03(12) . .
N3 N4 Na3 50.67(9) . .
Na2 N4 Na3 84.57(6) . .
Na1 N4 Na3 117.70(6) . .
C1 C4 C7 112.31(16) . .
C1 C4 C6 109.22(17) . .
C7 C4 C6 108.40(19) . .
C1 C4 C5 109.33(17) . .
C7 C4 C5 108.44(19) . .
C6 C4 C5 109.07(19) . .
N9 Na5 N7 109.75(7) . .
N9 Na5 N10 32.24(6) . .
N7 Na5 N10 111.43(6) . .
N9 Na5 C58 115.48(7) . .
N7 Na5 C58 122.37(6) . .
N10 Na5 C58 125.97(7) . .
N9 Na5 N12 91.55(7) . .
N7 Na5 N12 149.97(6) . .
N10 Na5 N12 97.93(6) . .
C58 Na5 N12 28.05(5) . .
N9 Na5 C57 138.19(7) . .
N7 Na5 C57 110.97(6) . .
N10 Na5 C57 131.19(7) . .
C58 Na5 C57 29.05(6) . .
N12 Na5 C57 47.14(6) . .
N9 Na5 N11 95.05(7) . .
N7 Na5 N11 154.35(6) . .
N10 Na5 N11 85.97(6) . .
C58 Na5 N11 46.30(6) . .
N12 Na5 N11 28.42(5) . .
C57 Na5 N11 46.50(6) . .
N9 Na5 C56 120.98(7) . .
N7 Na5 C56 126.98(6) . .
N10 Na5 C56 103.94(7) . .
C58 Na5 C56 46.43(6) . .
N12 Na5 C56 46.16(6) . .
C57 Na5 C56 28.34(6) . .
N11 Na5 C56 27.39(5) . .
N9 Na5 N8 85.05(6) . .
N7 Na5 N8 29.00(5) . .
N10 Na5 N8 98.51(6) . .
C58 Na5 N8 126.03(6) . .
N12 Na5 N8 142.88(6) . .
C57 Na5 N8 130.14(6) . .
N11 Na5 N8 171.26(6) . .
C56 Na5 N8 153.96(6) . .
N9 Na5 Na4 52.04(5) . .
N7 Na5 Na4 60.84(5) . .
N10 Na5 Na4 52.89(5) . .
C58 Na5 Na4 161.44(6) . .
N12 Na5 Na4 143.58(5) . .
C57 Na5 Na4 168.61(6) . .
N11 Na5 Na4 138.83(5) . .
C56 Na5 Na4 149.26(6) . .
N8 Na5 Na4 46.47(4) . .
N9 Na5 Na6 53.82(5) . .
N7 Na5 Na6 162.49(5) . .
N10 Na5 Na6 51.83(4) . .
C58 Na5 Na6 74.14(5) . .
N12 Na5 Na6 46.11(4) . .
C57 Na5 Na6 86.34(5) . .
N11 Na5 Na6 41.23(4) . .
C56 Na5 Na6 67.71(5) . .
N8 Na5 Na6 138.09(4) . .
Na4 Na5 Na6 101.65(3) . .
C23 N5 N6 107.53(15) . .
C23 N5 Na2 125.87(13) . .
N6 N5 Na2 98.43(11) . .
C23 N5 Na4 86.68(11) . .
N6 N5 Na4 77.57(10) . .
Na2 N5 Na4 146.01(8) . .
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 . .
N11 Na6 N1 108.66(7) . 1_655
N11 Na6 N12 32.09(6) . .
N1 Na6 N12 113.32(7) 1_655 .
N11 Na6 C47 114.68(7) . .
N1 Na6 C47 121.22(6) 1_655 .
N12 Na6 C47 124.65(7) . .
N11 Na6 C46 137.36(7) . .
N1 Na6 C46 112.15(6) 1_655 .
N12 Na6 C46 129.99(7) . .
C47 Na6 C46 29.26(6) . .
N11 Na6 N10 90.87(7) . .
N1 Na6 N10 147.94(6) 1_655 .
N12 Na6 N10 96.83(6) . .
C47 Na6 N10 27.83(5) . .
C46 Na6 N10 47.06(5) . .
N11 Na6 C45 119.62(7) . .
N1 Na6 C45 130.45(6) 1_655 .
N12 Na6 C45 102.52(7) . .
C47 Na6 C45 46.46(6) . .
C46 Na6 C45 28.54(6) . .
N10 Na6 C45 45.76(5) . .
N11 Na6 N9 94.14(7) . .
N1 Na6 N9 157.12(6) 1_655 .
N12 Na6 N9 84.91(6) . .
C47 Na6 N9 46.01(5) . .
C46 Na6 N9 46.38(5) . .
N10 Na6 N9 28.11(5) . .
C45 Na6 N9 27.02(5) . .
N11 Na6 N2 84.95(6) . 1_655
N1 Na6 N2 28.00(5) 1_655 1_655
N12 Na6 N2 100.71(6) . 1_655
C47 Na6 N2 122.98(6) . 1_655
C46 Na6 N2 129.30(6) . 1_655
N10 Na6 N2 138.86(6) . 1_655
C45 Na6 N2 155.21(6) . 1_655
N9 Na6 N2 166.97(6) . 1_655
N11 Na6 Na1 51.43(5) . 1_655
N1 Na6 Na1 59.92(5) 1_655 1_655
N12 Na6 Na1 55.85(5) . 1_655
C47 Na6 Na1 156.91(6) . 1_655
C46 Na6 Na1 171.14(5) . 1_655
N10 Na6 Na1 141.78(5) . 1_655
C45 Na6 Na1 153.33(5) . 1_655
N9 Na6 Na1 140.62(5) . 1_655
N2 Na6 Na1 45.57(4) 1_655 1_655
N11 Na6 Na5 52.82(5) . .
N1 Na6 Na5 161.41(5) 1_655 .
N12 Na6 Na5 50.93(5) . .
C47 Na6 Na5 73.73(5) . .
C46 Na6 Na5 86.28(5) . .
N10 Na6 Na5 45.90(4) . .
C45 Na6 Na5 67.41(5) . .
N9 Na6 Na5 41.31(4) . .
N2 Na6 Na5 136.00(4) 1_655 .
Na1 Na6 Na5 101.86(3) 1_655 .
C25 N6 N5 108.11(14) . .
C25 N6 Na3 135.85(12) . .
N5 N6 Na3 112.46(12) . .
C25 N6 Na4 88.88(12) . .
N5 N6 Na4 71.82(10) . .
Na3 N6 Na4 87.75(6) . .
C25 N6 Na2 133.95(12) . .
N5 N6 Na2 53.62(9) . .
Na3 N6 Na2 85.67(6) . .
Na4 N6 Na2 116.52(6) . .
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 . .
C34 N7 N8 107.56(16) . .
C34 N7 Na5 128.94(13) . .
N8 N7 Na5 92.69(11) . .
C34 N7 Na4 156.63(13) . .
N8 N7 Na4 55.06(9) . .
Na5 N7 Na4 71.47(5) . .
C34 N7 Na3 85.37(12) . .
N8 N7 Na3 64.39(10) . .
Na5 N7 Na3 144.49(7) . .
Na4 N7 Na3 73.11(5) . .
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 108.26(15) . .
C36 N8 Na4 150.44(13) . .
N7 N8 Na4 96.29(11) . .
C36 N8 Na3 78.11(11) . .
N7 N8 Na3 87.56(11) . .
Na4 N8 Na3 86.96(6) . .
C36 N8 Na5 134.50(13) . .
N7 N8 Na5 58.32(9) . .
Na4 N8 Na5 72.64(6) . .
Na3 N8 Na5 136.62(7) . .
C3 C8 C9 110.09(16) . .
C3 C8 C10 108.60(16) . .
C9 C8 C10 109.17(17) . .
C3 C8 C11 110.73(16) . .
C9 C8 C11 109.26(17) . .
C10 C8 C11 108.96(16) . .
C45 N9 N10 108.01(15) . .
C45 N9 Na5 153.13(14) . .
N10 N9 Na5 82.65(10) . .
C45 N9 Na4 126.10(13) . .
N10 N9 Na4 77.55(10) . .
Na5 N9 Na4 79.77(6) . .
C45 N9 Na6 75.18(11) . .
N10 N9 Na6 73.52(10) . .
Na5 N9 Na6 84.87(6) . .
Na4 N9 Na6 148.68(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 107.73(15) . .
C47 N10 Na5 155.14(14) . .
N9 N10 Na5 65.11(9) . .
C47 N10 Na4 127.58(13) . .
N9 N10 Na4 70.79(10) . .
Na5 N10 Na4 74.27(6) . .
C47 N10 Na6 72.89(11) . .
N9 N10 Na6 78.38(10) . .
Na5 N10 Na6 82.27(6) . .
Na4 N10 Na6 146.94(7) . .
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 107.94(16) . .
C56 N11 Na6 154.89(14) . .
N12 N11 Na6 83.27(10) . .
C56 N11 Na1 122.42(13) . 1_655
N12 N11 Na1 84.36(11) . 1_655
Na6 N11 Na1 80.19(7) . 1_655
C56 N11 Na5 76.34(12) . .
N12 N11 Na5 73.43(10) . .
Na6 N11 Na5 85.95(6) . .
Na1 N11 Na5 155.06(8) 1_655 .
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 107.83(16) . .
C58 N12 Na6 157.61(14) . .
N11 N12 Na6 64.64(9) . .
C58 N12 Na1 125.89(13) . 1_655
N11 N12 Na1 65.01(10) . 1_655
Na6 N12 Na1 71.79(6) . 1_655
C58 N12 Na5 74.75(11) . .
N11 N12 Na5 78.15(11) . .
Na6 N12 Na5 82.96(6) . .
Na1 N12 Na5 141.49(7) 1_655 .
N3 C12 C13 109.97(16) . .
N3 C12 C15 120.88(17) . .
C13 C12 C15 129.13(17) . .
N3 C12 Na1 73.15(11) . .
C13 C12 Na1 80.48(11) . .
C15 C12 Na1 111.81(12) . .
C12 C13 C14 104.89(17) . .
C12 C13 Na1 70.70(11) . .
C14 C13 Na1 75.66(11) . .
C12 C13 H13 127.6 . .
C14 C13 H13 127.6 . .
Na1 C13 H13 118.3 . .
N4 C14 C13 109.36(16) . .
N4 C14 C19 122.66(16) . .
C13 C14 C19 127.97(18) . .
N4 C14 Na1 71.57(11) . .
C13 C14 Na1 75.88(11) . .
C19 C14 Na1 118.12(12) . .
C17A C15 C12 117.0(4) . .
C18 C15 C12 112.48(19) . .
C18 C15 C16 111.3(2) . .
C12 C15 C16 109.99(18) . .
C17A C15 C18A 115.7(6) . .
C12 C15 C18A 108.7(3) . .
C18 C15 C17 110.0(2) . .
C12 C15 C17 107.23(18) . .
C16 C15 C17 105.5(2) . .
C17A C15 C16A 109.9(5) . .
C12 C15 C16A 103.9(3) . .
C18A C15 C16A 99.6(5) . .
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 C22 109.67(16) . .
C14 C19 C20 110.61(17) . .
C22 C19 C20 109.01(19) . .
C14 C19 C21 109.61(16) . .
C22 C19 C21 109.23(19) . .
C20 C19 C21 108.69(17) . .
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 110.02(16) . .
N5 C23 C26 120.63(17) . .
C24 C23 C26 129.20(17) . .
N5 C23 Na4 65.13(10) . .
C24 C23 Na4 86.02(11) . .
C26 C23 Na4 110.78(12) . .
C23 C24 C25 104.75(16) . .
C23 C24 Na4 67.19(11) . .
C25 C24 Na4 71.67(11) . .
C23 C24 H24 127.6 . .
C25 C24 H24 127.6 . .
Na4 C24 H24 125.1 . .
N6 C25 C24 109.58(16) . .
N6 C25 C30 122.33(16) . .
C24 C25 C30 128.07(17) . .
N6 C25 Na4 64.08(10) . .
C24 C25 Na4 81.64(11) . .
C30 C25 Na4 118.50(12) . .
C23 C26 C28 110.48(17) . .
C23 C26 C29 110.15(17) . .
C28 C26 C29 109.7(2) . .
C23 C26 C27 108.45(17) . .
C28 C26 C27 109.0(2) . .
C29 C26 C27 109.0(2) . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C26 C28 H28A 109.5 . .
C26 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C26 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 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 C31 110.94(17) . .
C25 C30 C33 109.62(16) . .
C31 C30 C33 109.40(18) . .
C25 C30 C32 109.12(16) . .
C31 C30 C32 108.62(17) . .
C33 C30 C32 109.10(18) . .
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 109.51(16) . .
N7 C34 C37 124.13(18) . .
C35 C34 C37 126.35(17) . .
C36 C35 C34 105.22(17) . .
C36 C35 Na3 64.48(11) . .
C34 C35 Na3 81.96(12) . .
C36 C35 H35 127.4 . .
C34 C35 H35 127.4 . .
Na3 C35 H35 118.0 . .
N8 C36 C35 109.42(17) . .
N8 C36 C41 122.61(17) . .
C35 C36 C41 127.91(18) . .
N8 C36 Na3 73.07(11) . .
C35 C36 Na3 88.08(13) . .
C41 C36 Na3 108.00(12) . .
C34 C37 C38 111.33(16) . .
C34 C37 C40 109.72(18) . .
C38 C37 C40 109.3(2) . .
C34 C37 C39 108.81(18) . .
C38 C37 C39 108.60(19) . .
C40 C37 C39 109.0(2) . .
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 110.28(17) . .
C36 C41 C44 110.16(17) . .
C43 C41 C44 109.48(18) . .
C36 C41 C42 108.87(17) . .
C43 C41 C42 108.70(18) . .
C44 C41 C42 109.31(18) . .
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 109.43(17) . .
N9 C45 C48 120.59(17) . .
C46 C45 C48 129.97(17) . .
N9 C45 Na6 77.80(11) . .
C46 C45 Na6 72.15(11) . .
C48 C45 Na6 115.65(13) . .
C45 C46 C47 105.40(17) . .
C45 C46 Na6 79.30(11) . .
C47 C46 Na6 74.70(11) . .
C45 C46 H46 127.3 . .
C47 C46 H46 127.3 . .
Na6 C46 H46 111.8 . .
N10 C47 C46 109.41(17) . .
N10 C47 C52 122.22(17) . .
C46 C47 C52 128.32(17) . .
N10 C47 Na6 79.28(11) . .
C46 C47 Na6 76.04(11) . .
C52 C47 Na6 109.84(12) . .
C45 C48 C51 109.32(17) . .
C45 C48 C50 110.41(16) . .
C51 C48 C50 109.69(19) . .
C45 C48 C49 109.38(17) . .
C51 C48 C49 109.26(18) . .
C50 C48 C49 108.77(18) . .
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 C53 110.55(17) . .
C47 C52 C54 109.49(17) . .
C53 C52 C54 109.02(18) . .
C47 C52 C55 109.61(16) . .
C53 C52 C55 109.19(18) . .
C54 C52 C55 108.96(18) . .
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 109.42(19) . .
N11 C56 C59 120.52(17) . .
C57 C56 C59 130.00(18) . .
N11 C56 Na5 76.26(11) . .
C57 C56 Na5 73.94(12) . .
C59 C56 Na5 114.16(13) . .
C56 C57 C58 105.48(17) . .
C56 C57 Na5 77.72(11) . .
C58 C57 Na5 73.79(11) . .
C56 C57 H57 127.3 . .
C58 C57 H57 127.3 . .
Na5 C57 H57 114.0 . .
N12 C58 C57 109.33(18) . .
N12 C58 C63 122.19(18) . .
C57 C58 C63 128.36(18) . .
N12 C58 Na5 77.21(11) . .
C57 C58 Na5 77.16(12) . .
C63 C58 Na5 109.45(13) . .
C56 C59 C60 109.88(19) . .
C56 C59 C61 110.18(17) . .
C60 C59 C61 109.61(19) . .
C56 C59 C62 108.94(18) . .
C60 C59 C62 109.17(19) . .
C61 C59 C62 109.04(19) . .
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 . .
C58 C63 C66 110.56(18) . .
C58 C63 C64 110.15(18) . .
C66 C63 C64 109.26(19) . .
C58 C63 C65 109.06(17) . .
C66 C63 C65 108.83(19) . .
C64 C63 C65 108.95(19) . .
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 C72 119.0(3) . .
C68 C67 C73 121.0(3) . .
C72 C67 C73 120.0(3) . .
C67 C68 C69 119.5(3) . .
C67 C68 H68 120.2 . .
C69 C68 H68 120.2 . .
C70 C69 C68 120.4(3) . .
C70 C69 H69 119.8 . .
C68 C69 H69 119.8 . .
C71 C70 C69 119.0(3) . .
C71 C70 H70 120.5 . .
C69 C70 H70 120.5 . .
C70 C71 C72 121.3(3) . .
C70 C71 H71 119.3 . .
C72 C71 H71 119.3 . .
C71 C72 C67 120.7(3) . .
C71 C72 H72 119.6 . .
C67 C72 H72 119.6 . .
C67 C73 H73A 109.5 . .
C67 C73 H73B 109.5 . .
H73A C73 H73B 109.5 . .
C67 C73 H73C 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 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 . .
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 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Na1 N2 2.3550(18) .
Na1 N11 2.476(2) 1_455
Na1 N3 2.674(2) .
Na1 N12 2.718(2) 1_455
Na1 C12 2.732(2) .
Na1 N4 2.7415(19) .
Na1 N1 2.8418(18) .
Na1 C14 2.852(2) .
Na1 C13 2.855(2) .
Na1 Na6 3.1204(15) 1_455
Na1 Na2 3.5906(14) .
N1 C1 1.351(2) .
N1 N2 1.392(2) .
N1 Na6 2.450(2) 1_455
C1 C2 1.398(3) .
C1 C4 1.519(3) .
Na2 N4 2.3344(18) .
Na2 N5 2.3901(19) .
Na2 C3 2.736(2) .
Na2 N2 2.7818(19) .
Na2 N6 2.937(2) .
Na2 C2 2.993(2) .
Na2 N3 3.0336(19) .
Na2 Na3 3.6176(16) .
N2 C3 1.353(2) .
N2 Na6 2.9474(19) 1_455
C2 C3 1.396(2) .
C2 H2 0.9500 .
Na3 N6 2.3459(18) .
Na3 N3 2.370(2) .
Na3 N8 2.672(2) .
Na3 C36 2.733(2) .
Na3 N7 2.960(2) .
Na3 N4 2.993(2) .
Na3 C35 3.027(2) .
Na3 Na4 3.4836(14) .
N3 C12 1.351(2) .
N3 N4 1.390(2) .
C3 C8 1.517(3) .
Na4 N8 2.3817(18) .
Na4 N9 2.512(2) .
Na4 N5 2.597(2) .
Na4 N10 2.598(2) .
Na4 N6 2.6689(19) .
Na4 C23 2.857(2) .
Na4 N7 2.8879(18) .
Na4 C25 2.967(2) .
Na4 C24 3.092(2) .
Na4 Na5 3.1356(15) .
N4 C14 1.344(2) .
C4 C7 1.525(3) .
C4 C6 1.529(3) .
C4 C5 1.531(3) .
Na5 N9 2.3746(18) .
Na5 N7 2.4453(19) .
Na5 N10 2.5962(18) .
Na5 C58 2.773(2) .
Na5 N12 2.803(2) .
Na5 C57 2.815(2) .
Na5 N11 2.862(2) .
Na5 C56 2.863(2) .
Na5 N8 2.871(2) .
Na5 Na6 3.5824(15) .
N5 C23 1.352(2) .
N5 N6 1.392(2) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
Na6 N11 2.3670(19) .
Na6 N1 2.450(2) 1_655
Na6 N12 2.6013(19) .
Na6 C47 2.764(2) .
Na6 C46 2.781(2) .
Na6 N10 2.842(2) .
Na6 C45 2.871(2) .
Na6 N9 2.903(2) .
Na6 N2 2.947(2) 1_655
Na6 Na1 3.1204(15) 1_655
N6 C25 1.349(2) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
N7 C34 1.350(2) .
N7 N8 1.393(2) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
N8 C36 1.346(3) .
C8 C9 1.529(3) .
C8 C10 1.536(3) .
C8 C11 1.538(3) .
N9 C45 1.349(2) .
N9 N10 1.396(2) .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
N10 C47 1.350(2) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
N11 C56 1.355(2) .
N11 N12 1.392(3) .
N11 Na1 2.476(2) 1_655
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
N12 C58 1.351(2) .
N12 Na1 2.718(2) 1_655
C12 C13 1.395(3) .
C12 C15 1.519(3) .
C13 C14 1.403(2) .
C13 H13 0.9500 .
C14 C19 1.520(3) .
C15 C17A 1.476(6) .
C15 C18 1.479(3) .
C15 C16 1.549(3) .
C15 C18A 1.562(6) .
C15 C17 1.564(3) .
C15 C16A 1.596(5) .
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 C22 1.526(3) .
C19 C20 1.530(3) .
C19 C21 1.531(3) .
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 1.519(2) .
C24 C25 1.404(2) .
C24 H24 0.9500 .
C25 C30 1.517(3) .
C26 C28 1.522(3) .
C26 C29 1.527(3) .
C26 C27 1.529(3) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 C31 1.524(3) .
C30 C33 1.528(3) .
C30 C32 1.535(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 1.401(3) .
C34 C37 1.519(3) .
C35 C36 1.396(3) .
C35 H35 0.9500 .
C36 C41 1.521(3) .
C37 C38 1.524(3) .
C37 C40 1.526(3) .
C37 C39 1.531(3) .
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 1.531(3) .
C41 C44 1.533(3) .
C41 C42 1.537(3) .
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 1.396(3) .
C45 C48 1.515(3) .
C46 C47 1.401(3) .
C46 H46 0.9500 .
C47 C52 1.516(3) .
C48 C51 1.526(3) .
C48 C50 1.532(3) .
C48 C49 1.538(3) .
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 C53 1.519(3) .
C52 C54 1.533(3) .
C52 C55 1.537(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 1.391(3) .
C56 C59 1.516(3) .
C57 C58 1.402(3) .
C57 H57 0.9500 .
C58 C63 1.517(3) .
C59 C60 1.533(3) .
C59 C61 1.535(3) .
C59 C62 1.537(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 C66 1.526(3) .
C63 C64 1.531(3) .
C63 C65 1.537(3) .
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 1.369(4) .
C67 C72 1.381(4) .
C67 C73 1.489(4) .
C68 C69 1.417(4) .
C68 H68 0.9500 .
C69 C70 1.372(4) .
C69 H69 0.9500 .
C70 C71 1.357(4) .
C70 H70 0.9500 .
C71 C72 1.375(4) .
C71 H71 0.9500 .
C72 H72 0.9500 .
C73 H73A 0.9800 .
C73 H73B 0.9800 .
C73 H73C 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 .
C17A H17D 0.9800 .
C17A H17E 0.9800 .
C17A H17F 0.9800 .
