#------------------------------------------------------------------------------
#$Date: 2020-06-05 13:40:52 +0300 (Fri, 05 Jun 2020) $
#$Revision: 252762 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/38/7703888.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_7703888
loop_
_publ_author_name
'Gyton, Matthew R.'
'Leverett, Anthony R.'
'Cole, Marcus L.'
'McKay, Alasdair I.'
_publ_section_title
;
 Bulky bis(aryl)triazenides: just aspiring amidinates? A structural and
 spectroscopic study.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5653
_journal_page_last               5661
_journal_paper_doi               10.1039/d0dt00285b
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         '0.5(C64 H108 N6 Na2 O8)'
_chemical_formula_sum            'C32 H54 N3 Na O4'
_chemical_formula_weight         567.77
_chemical_name_systematic        '[Na(DME)2(N3Dipp2)]'
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-12-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-12-14 deposited with the CCDC.	2020-03-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.340(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.0231(15)
_cell_length_b                   10.9042(8)
_cell_length_c                   33.135(3)
_cell_measurement_reflns_used    1886
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      18.005
_cell_measurement_theta_min      2.550
_cell_volume                     6976.8(10)
_computing_cell_refinement       'SAINT V8.32B (?, 2016)'
_computing_data_reduction        'SAINT V8.32B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      149.99
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1518
_diffrn_reflns_av_unetI/netI     0.1665
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            51336
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.123
_diffrn_reflns_theta_max         25.123
_diffrn_reflns_theta_min         1.078
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.1563 before and 0.0671 after correction. The Ratio of minimum to maximum transmission is 0.9018. The λ/2 correction factor is 0.0015.'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.081
_exptl_crystal_description       plate
_exptl_crystal_F_000             2480
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       0.0017(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     860
_refine_ls_number_reflns         12438
_refine_ls_number_restraints     268
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.2242
_refine_ls_R_factor_gt           0.0780
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0970P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1772
_refine_ls_wR_factor_ref         0.2454
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4571
_reflns_number_total             12438
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00285b2.cif
_cod_data_source_block           6(dme)2
_cod_depositor_comments
'Adding full bibliography for 7703878--7703902.cif.'
_cod_original_cell_volume        6976.8(9)
_cod_database_code               7703888
_shelx_shelxl_version_number     2018/3
_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_max   0.998
_shelx_estimated_absorpt_t_min   0.986
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C64A-C63A = C62A-C61A
 2.394 with sigma of 0.04
 C63A-O7A = O8A-C62A
 2.412 with sigma of 0.04
 C61-C62 = C63-C64
 2.394 with sigma of 0.04
 C62-O8 = O7-C63
 2.412 with sigma of 0.04
 C57-C58 = C59-C60
 2.394 with sigma of 0.04
 C58-O6 = O5-C59
 2.412 with sigma of 0.04
 C57A-C58A = C59A-C60A
 2.394 with sigma of 0.04
 C58A-O6A = O5A-C59A
 2.412 with sigma of 0.04
 O8A-C64A \\sim O7A-C61A \\sim O8A-C63A \\sim O7A-C62A
 with sigma of 0.02
 O7-C61 \\sim O8-C64 \\sim O7-C62 \\sim O8-C63
 with sigma of 0.02
 O5-C57 \\sim O6-C60 \\sim O5-C58 \\sim O6-C59
 with sigma of 0.02
 O5A-C57A \\sim O6A-C60A \\sim O5A-C58A \\sim O6A-C59A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C64A \\sim C63A \\sim C62A \\sim C61A \\sim O7A \\sim O8A: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02
C61 \\sim C62 \\sim C63 \\sim C64 \\sim O8 \\sim O7: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
C57 \\sim C58 \\sim C59 \\sim C60 \\sim O6 \\sim O5: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
C57A \\sim C58A \\sim C59A \\sim C60A \\sim O6A \\sim O5A: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 C64A, C63A, C62A, C61A, O7A, O8A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C61, C62, C63, C64, O8, O7
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C57, C58, C59, C60, O6, O5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C57A, C58A, C59A, C60A, O6A, O5A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(O8A)=Sof(O7A)=Sof(C64A)=Sof(H0AA)=Sof(H0AB)=Sof(H0AC)=Sof(C63A)=Sof(H1AA)=
 Sof(H1AB)=Sof(C62A)=Sof(H1BA)=Sof(H1BB)=Sof(C61A)=Sof(H1CA)=Sof(H1CB)=
 Sof(H1CC)=1-FVAR(1)
 Sof(O7)=Sof(O8)=Sof(C61)=Sof(H1DA)=Sof(H1DB)=Sof(H1DC)=Sof(C62)=Sof(H1EA)=
 Sof(H1EB)=Sof(C63)=Sof(H1FA)=Sof(H1FB)=Sof(C64)=Sof(H1GA)=Sof(H1GB)=Sof(H1GC)=
 FVAR(1)
 Sof(O5A)=Sof(O6A)=Sof(C57A)=Sof(H1LA)=Sof(H1LB)=Sof(H1LC)=Sof(C58A)=Sof(H1MA)=
 Sof(H1MB)=Sof(C59A)=Sof(H1NA)=Sof(H1NB)=Sof(C60A)=Sof(H1OA)=Sof(H1OB)=
 Sof(H1OC)=1-FVAR(2)
 Sof(O5)=Sof(O6)=Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(H57C)=Sof(C58)=Sof(H58A)=
 Sof(H58B)=Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(H60C)=
 FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C22(H22), C19(H19), C10(H10), C7(H7), C39(H39), C51(H51), C42(H42), C54(H54)
6.b Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C27(H27A,H27B), C31(H31A,H31B), C30(H30A,H30B), C63A(H1AA,
 H1AB), C62A(H1BA,H1BB), C62(H1EA,H1EB), C63(H1FA,H1FB), C58(H58A,H58B),
 C59(H59A,H59B), C58A(H1MA,H1MB), C59A(H1NA,H1NB)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C15(H15), C5(H5), C17(H17), C16(H16), C35(H35), C47(H47),
 C37(H37), C36(H36), C49(H49), C48(H48)
6.d Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C11(H11A,H11B,H11C), C24(H24A,H24B,H24C), C20(H20A,H20B,
 H20C), C23(H23A,H23B,H23C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C12(H12A,H12B,
 H12C), C28(H28A,H28B,H28C), C25(H25A,H25B,H25C), C32(H32A,H32B,H32C), C29(H29A,
 H29B,H29C), C41(H41A,H41B,H41C), C43(H43A,H43B,H43C), C40(H40A,H40B,H40C),
 C44(H44A,H44B,H44C), C56(H56A,H56B,H56C), C55(H55A,H55B,H55C), C52(H52A,H52B,
 H52C), C53(H53A,H53B,H53C), C64A(H0AA,H0AB,H0AC), C61A(H1CA,H1CB,H1CC),
 C61(H1DA,H1DB,H1DC), C64(H1GA,H1GB,H1GC), C57(H57A,H57B,H57C), C60(H60A,H60B,
 H60C), C57A(H1LA,H1LB,H1LC), C60A(H1OA,H1OB,H1OC)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Na2 Na 0.52047(8) 0.51514(15) 0.11221(6) 0.0478(5) Uani 1 1 d . . . . .
Na1 Na 0.47283(8) 0.44700(15) 0.38047(5) 0.0429(5) Uani 1 1 d . . . . .
N1 N 0.37243(17) 0.5626(3) 0.39423(12) 0.0397(9) Uani 1 1 d . . . . .
C14 C 0.3558(2) 0.7206(4) 0.28037(14) 0.0386(12) Uani 1 1 d . . . . .
C13 C 0.4157(2) 0.7108(4) 0.31358(14) 0.0353(11) Uani 1 1 d . . . . .
C1 C 0.3227(2) 0.5879(4) 0.41670(14) 0.0374(11) Uani 1 1 d . . . . .
C18 C 0.4755(2) 0.7782(4) 0.31321(15) 0.0418(12) Uani 1 1 d . . . . .
C2 C 0.2830(2) 0.4870(4) 0.42328(14) 0.0431(12) Uani 1 1 d . . . . .
C6 C 0.3142(2) 0.7029(4) 0.43396(15) 0.0431(12) Uani 1 1 d . . . . .
C3 C 0.2351(2) 0.5041(5) 0.44642(15) 0.0528(14) Uani 1 1 d . . . . .
H3 H 0.208459 0.436412 0.451403 0.063 Uiso 1 1 calc R . . . .
C22 C 0.5414(2) 0.7656(5) 0.34833(17) 0.0553(14) Uani 1 1 d . . . . .
H22 H 0.539731 0.684041 0.361830 0.066 Uiso 1 1 calc R . . . .
C4 C 0.2256(2) 0.6163(6) 0.46205(16) 0.0604(15) Uani 1 1 d . . . . .
H4 H 0.191580 0.626453 0.477016 0.072 Uiso 1 1 calc R . . . .
C19 C 0.2932(2) 0.6360(4) 0.27587(15) 0.0466(13) Uani 1 1 d . . . . .
H19 H 0.308106 0.566611 0.295991 0.056 Uiso 1 1 calc R . . . .
C15 C 0.3551(2) 0.8057(4) 0.24953(16) 0.0518(14) Uani 1 1 d . . . . .
H15 H 0.313967 0.815630 0.227549 0.062 Uiso 1 1 calc R . . . .
C10 C 0.3591(3) 0.8137(4) 0.43087(16) 0.0533(13) Uani 1 1 d . . . . .
H10 H 0.399768 0.783601 0.421541 0.064 Uiso 1 1 calc R . . . .
C7 C 0.2901(3) 0.3640(4) 0.40394(16) 0.0562(14) Uani 1 1 d . . . . .
H7 H 0.337576 0.360022 0.399602 0.067 Uiso 1 1 calc R . . . .
C21 C 0.2682(2) 0.5809(5) 0.23231(16) 0.0616(15) Uani 1 1 d . . . . .
H21A H 0.250427 0.646272 0.212009 0.092 Uiso 1 1 calc GR . . . .
H21B H 0.231202 0.521653 0.231855 0.092 Uiso 1 1 calc GR . . . .
H21C H 0.306788 0.539356 0.225006 0.092 Uiso 1 1 calc GR . . . .
C5 C 0.2650(3) 0.7154(5) 0.45639(16) 0.0542(14) Uani 1 1 d . . . . .
H5 H 0.258398 0.792777 0.467933 0.065 Uiso 1 1 calc R . . . .
C17 C 0.4718(3) 0.8605(4) 0.28081(17) 0.0589(15) Uani 1 1 d . . . . .
H17 H 0.511677 0.906944 0.280225 0.071 Uiso 1 1 calc R . . . .
C16 C 0.4116(3) 0.8765(5) 0.24942(17) 0.0649(16) Uani 1 1 d . . . . .
H16 H 0.409390 0.935609 0.228048 0.078 Uiso 1 1 calc R . . . .
C11 C 0.3868(3) 0.8775(5) 0.47316(19) 0.084(2) Uani 1 1 d . . . . .
H11A H 0.348793 0.919875 0.480844 0.127 Uiso 1 1 calc GR . . . .
H11B H 0.422365 0.937246 0.471116 0.127 Uiso 1 1 calc GR . . . .
H11C H 0.407063 0.816377 0.494573 0.127 Uiso 1 1 calc GR . . . .
C24 C 0.5442(3) 0.8642(6) 0.3818(2) 0.101(2) Uani 1 1 d . . . . .
H24A H 0.550184 0.945028 0.370333 0.152 Uiso 1 1 calc GR . . . .
H24B H 0.583171 0.847538 0.406165 0.152 Uiso 1 1 calc GR . . . .
H24C H 0.500881 0.863013 0.390357 0.152 Uiso 1 1 calc GR . . . .
C20 C 0.2339(2) 0.7013(5) 0.28753(19) 0.0744(18) Uani 1 1 d . . . . .
H20A H 0.249163 0.728892 0.316678 0.112 Uiso 1 1 calc GR . . . .
H20B H 0.194749 0.644885 0.284255 0.112 Uiso 1 1 calc GR . . . .
H20C H 0.219554 0.772389 0.269166 0.112 Uiso 1 1 calc GR . . . .
C23 C 0.6073(3) 0.7699(7) 0.3345(2) 0.106(3) Uani 1 1 d . . . . .
H23A H 0.606366 0.705263 0.313861 0.159 Uiso 1 1 calc GR . . . .
H23B H 0.647049 0.757307 0.358800 0.159 Uiso 1 1 calc GR . . . .
H23C H 0.611306 0.850059 0.321988 0.159 Uiso 1 1 calc GR . . . .
C8 C 0.2825(4) 0.2552(5) 0.4314(2) 0.096(2) Uani 1 1 d . . . . .
H8A H 0.318330 0.259681 0.458053 0.144 Uiso 1 1 calc GR . . . .
H8B H 0.287689 0.178558 0.417083 0.144 Uiso 1 1 calc GR . . . .
H8C H 0.236674 0.257419 0.436772 0.144 Uiso 1 1 calc GR . . . .
C9 C 0.2394(4) 0.3549(6) 0.36184(19) 0.119(3) Uani 1 1 d . . . . .
H9A H 0.192189 0.353107 0.365159 0.179 Uiso 1 1 calc GR . . . .
H9B H 0.248121 0.279661 0.347908 0.179 Uiso 1 1 calc GR . . . .
H9C H 0.244631 0.426102 0.344878 0.179 Uiso 1 1 calc GR . . . .
C12 C 0.3204(3) 0.9052(5) 0.39864(19) 0.0853(19) Uani 1 1 d . . . . .
H12A H 0.306072 0.865570 0.371157 0.128 Uiso 1 1 calc GR . . . .
H12B H 0.350762 0.974783 0.397345 0.128 Uiso 1 1 calc GR . . . .
H12C H 0.279384 0.934504 0.406591 0.128 Uiso 1 1 calc GR . . . .
N2 N 0.37109(17) 0.6447(3) 0.36560(12) 0.0387(9) Uani 1 1 d . . . . .
N3 N 0.42182(17) 0.6275(3) 0.34691(12) 0.0407(10) Uani 1 1 d . . . . .
O2 O 0.54058(15) 0.5057(3) 0.44967(10) 0.0599(10) Uani 1 1 d . . . . .
O1 O 0.59660(16) 0.4303(4) 0.38683(12) 0.0686(11) Uani 1 1 d . . . . .
C28 C 0.5220(3) 0.6105(5) 0.46987(19) 0.0842(19) Uani 1 1 d . . . . .
H28A H 0.538397 0.684762 0.458824 0.126 Uiso 1 1 calc GR . . . .
H28B H 0.543354 0.604993 0.500054 0.126 Uiso 1 1 calc GR . . . .
H28C H 0.471546 0.613986 0.464642 0.126 Uiso 1 1 calc GR . . . .
C26 C 0.6324(3) 0.4250(7) 0.4280(2) 0.088(2) Uani 1 1 d . . . . .
H26A H 0.682015 0.439061 0.429876 0.106 Uiso 1 1 calc R . . . .
H26B H 0.628268 0.340608 0.438124 0.106 Uiso 1 1 calc R . . . .
C27 C 0.6131(3) 0.5059(7) 0.4552(2) 0.094(2) Uani 1 1 d . . . . .
H27A H 0.628330 0.589742 0.450352 0.113 Uiso 1 1 calc R . . . .
H27B H 0.636497 0.482732 0.484416 0.113 Uiso 1 1 calc R . . . .
C25 C 0.6203(3) 0.3724(7) 0.3571(2) 0.125(3) Uani 1 1 d . . . . .
H25A H 0.609926 0.284640 0.357365 0.187 Uiso 1 1 calc GR . . . .
H25B H 0.670530 0.384000 0.363029 0.187 Uiso 1 1 calc GR . . . .
H25C H 0.597698 0.406764 0.329589 0.187 Uiso 1 1 calc GR . . . .
O3 O 0.46659(19) 0.2264(3) 0.38610(13) 0.0681(11) Uani 1 1 d . . . . .
O4 O 0.4460(2) 0.3436(4) 0.31303(12) 0.0942(14) Uani 1 1 d . . . . .
C31 C 0.4385(3) 0.2186(6) 0.31268(19) 0.0738(17) Uani 1 1 d . . . . .
H31A H 0.478785 0.180900 0.305395 0.089 Uiso 1 1 calc R . . . .
H31B H 0.396517 0.196157 0.290520 0.089 Uiso 1 1 calc R . . . .
C32 C 0.4485(3) 0.3984(5) 0.27479(17) 0.0853(19) Uani 1 1 d . . . . .
H32A H 0.451814 0.487641 0.278234 0.128 Uiso 1 1 calc GR . . . .
H32B H 0.406303 0.377700 0.253062 0.128 Uiso 1 1 calc GR . . . .
H32C H 0.488992 0.367870 0.266580 0.128 Uiso 1 1 calc GR . . . .
C29 C 0.4744(3) 0.1729(5) 0.42518(19) 0.094(2) Uani 1 1 d . . . . .
H29A H 0.505974 0.222627 0.446592 0.141 Uiso 1 1 calc GR . . . .
H29B H 0.493444 0.090121 0.425150 0.141 Uiso 1 1 calc GR . . . .
H29C H 0.429185 0.168167 0.431328 0.141 Uiso 1 1 calc GR . . . .
C30 C 0.4331(4) 0.1687(6) 0.3514(2) 0.118(3) Uani 1 1 d . . . . .
H30A H 0.383453 0.165653 0.350735 0.142 Uiso 1 1 calc R . . . .
H30B H 0.450101 0.083070 0.353190 0.142 Uiso 1 1 calc R . . . .
N4 N 0.57831(18) 0.3549(3) 0.15568(12) 0.0423(10) Uani 1 1 d . . . . .
N5 N 0.62879(18) 0.3307(3) 0.13746(12) 0.0403(9) Uani 1 1 d . . . . .
N6 N 0.62445(17) 0.4003(3) 0.10516(12) 0.0437(10) Uani 1 1 d . . . . .
C33 C 0.5861(2) 0.2825(4) 0.19207(14) 0.0362(11) Uani 1 1 d . . . . .
C34 C 0.6420(2) 0.3011(4) 0.22725(15) 0.0396(12) Uani 1 1 d . . . . .
C45 C 0.6755(2) 0.3679(5) 0.08397(14) 0.0469(13) Uani 1 1 d . . . . .
C39 C 0.6962(2) 0.4008(4) 0.22866(15) 0.0457(12) Uani 1 1 d . . . . .
H39 H 0.676817 0.458637 0.205063 0.055 Uiso 1 1 calc R . . . .
C38 C 0.5348(2) 0.1950(4) 0.19221(15) 0.0447(12) Uani 1 1 d . . . . .
C46 C 0.7126(2) 0.4665(5) 0.07303(16) 0.0536(14) Uani 1 1 d . . . . .
C35 C 0.6469(3) 0.2276(4) 0.26218(16) 0.0502(13) Uani 1 1 d . . . . .
H35 H 0.684687 0.238434 0.286240 0.060 Uiso 1 1 calc R . . . .
C47 C 0.7596(3) 0.4441(7) 0.05031(18) 0.0778(19) Uani 1 1 d . . . . .
H47 H 0.784332 0.510882 0.042823 0.093 Uiso 1 1 calc R . . . .
C37 C 0.5422(3) 0.1253(4) 0.22819(17) 0.0569(14) Uani 1 1 d . . . . .
H37 H 0.507785 0.066197 0.229097 0.068 Uiso 1 1 calc R . . . .
C36 C 0.5977(3) 0.1391(5) 0.26243(17) 0.0599(15) Uani 1 1 d . . . . .
H36 H 0.602229 0.088088 0.286243 0.072 Uiso 1 1 calc R . . . .
C51 C 0.7018(3) 0.5948(5) 0.08758(17) 0.0682(16) Uani 1 1 d . . . . .
H51 H 0.652516 0.602744 0.088539 0.082 Uiso 1 1 calc R . . . .
C42 C 0.4747(2) 0.1746(4) 0.15406(16) 0.0521(13) Uani 1 1 d . . . . .
H42 H 0.473962 0.244609 0.134454 0.062 Uiso 1 1 calc R . . . .
C54 C 0.6474(3) 0.1382(5) 0.08137(16) 0.0651(16) Uani 1 1 d . . . . .
H54 H 0.606726 0.170391 0.090260 0.078 Uiso 1 1 calc R . . . .
C41 C 0.7627(2) 0.3456(4) 0.22144(17) 0.0599(15) Uani 1 1 d . . . . .
H41A H 0.782409 0.286512 0.243684 0.090 Uiso 1 1 calc GR . . . .
H41B H 0.796310 0.411230 0.221771 0.090 Uiso 1 1 calc GR . . . .
H41C H 0.751842 0.303990 0.194275 0.090 Uiso 1 1 calc GR . . . .
C50 C 0.6868(2) 0.2487(5) 0.07173(15) 0.0557(14) Uani 1 1 d . . . . .
C49 C 0.7357(3) 0.2325(6) 0.04835(18) 0.0753(19) Uani 1 1 d . . . . .
H49 H 0.744017 0.152513 0.039378 0.090 Uiso 1 1 calc R . . . .
C43 C 0.4047(3) 0.1720(5) 0.16446(17) 0.0735(17) Uani 1 1 d . . . . .
H43A H 0.401164 0.096929 0.180033 0.110 Uiso 1 1 calc GR . . . .
H43B H 0.367403 0.173642 0.138465 0.110 Uiso 1 1 calc GR . . . .
H43C H 0.400819 0.243615 0.181533 0.110 Uiso 1 1 calc GR . . . .
C40 C 0.7126(3) 0.4757(5) 0.26930(17) 0.0693(16) Uani 1 1 d . . . . .
H40A H 0.669691 0.510283 0.273339 0.104 Uiso 1 1 calc GR . . . .
H40B H 0.744602 0.542235 0.267530 0.104 Uiso 1 1 calc GR . . . .
H40C H 0.734044 0.422280 0.292981 0.104 Uiso 1 1 calc GR . . . .
C48 C 0.7713(3) 0.3301(8) 0.0384(2) 0.090(2) Uani 1 1 d . . . . .
H48 H 0.804552 0.317137 0.022984 0.108 Uiso 1 1 calc R . . . .
C44 C 0.4839(3) 0.0583(5) 0.13149(19) 0.0791(18) Uani 1 1 d . . . . .
H44A H 0.526572 0.063591 0.122391 0.119 Uiso 1 1 calc GR . . . .
H44B H 0.444283 0.047485 0.107020 0.119 Uiso 1 1 calc GR . . . .
H44C H 0.486819 -0.011800 0.150393 0.119 Uiso 1 1 calc GR . . . .
C56 C 0.6190(4) 0.0538(5) 0.04423(18) 0.099(2) Uani 1 1 d . . . . .
H56A H 0.590849 0.101499 0.020793 0.148 Uiso 1 1 calc GR . . . .
H56B H 0.590422 -0.010023 0.052120 0.148 Uiso 1 1 calc GR . . . .
H56C H 0.657599 0.015540 0.035854 0.148 Uiso 1 1 calc GR . . . .
C55 C 0.6915(3) 0.0642(5) 0.11822(19) 0.087(2) Uani 1 1 d . . . . .
H55A H 0.733382 0.034950 0.111302 0.131 Uiso 1 1 calc GR . . . .
H55B H 0.664735 -0.006065 0.123781 0.131 Uiso 1 1 calc GR . . . .
H55C H 0.704477 0.116523 0.143126 0.131 Uiso 1 1 calc GR . . . .
C52 C 0.7482(3) 0.6094(6) 0.13187(19) 0.097(2) Uani 1 1 d . . . . .
H52A H 0.734661 0.549781 0.150369 0.145 Uiso 1 1 calc GR . . . .
H52B H 0.743347 0.692627 0.141897 0.145 Uiso 1 1 calc GR . . . .
H52C H 0.796559 0.595258 0.131848 0.145 Uiso 1 1 calc GR . . . .
C53 C 0.7172(3) 0.6960(6) 0.0595(2) 0.103(2) Uani 1 1 d . . . . .
H53A H 0.766309 0.693596 0.060010 0.155 Uiso 1 1 calc GR . . . .
H53B H 0.706158 0.775862 0.069654 0.155 Uiso 1 1 calc GR . . . .
H53C H 0.688864 0.683392 0.030763 0.155 Uiso 1 1 calc GR . . . .
O8A O 0.4443(15) 0.4124(14) 0.0474(6) 0.055(4) Uani 0.399(13) 1 d D U P A 2
O7A O 0.4761(10) 0.6584(16) 0.0600(5) 0.052(4) Uani 0.399(13) 1 d D U P A 2
C64A C 0.4715(14) 0.2923(17) 0.0401(9) 0.061(5) Uani 0.399(13) 1 d D U P A 2
H0AA H 0.521438 0.298502 0.043383 0.091 Uiso 0.399(13) 1 calc GR . P A 2
H0AB H 0.448463 0.264632 0.011720 0.091 Uiso 0.399(13) 1 calc GR . P A 2
H0AC H 0.462697 0.233234 0.060441 0.091 Uiso 0.399(13) 1 calc GR . P A 2
C63A C 0.4462(10) 0.4946(10) 0.0139(4) 0.060(4) Uani 0.399(13) 1 d D U P A 2
H1AA H 0.414317 0.464810 -0.012489 0.072 Uiso 0.399(13) 1 calc R . P A 2
H1AB H 0.493565 0.496721 0.010053 0.072 Uiso 0.399(13) 1 calc R . P A 2
C62A C 0.4253(9) 0.6209(12) 0.0232(5) 0.063(4) Uani 0.399(13) 1 d D U P A 2
H1BA H 0.424700 0.677177 -0.000316 0.076 Uiso 0.399(13) 1 calc R . P A 2
H1BB H 0.378666 0.619994 0.028189 0.076 Uiso 0.399(13) 1 calc R . P A 2
C61A C 0.4776(14) 0.7855(18) 0.0721(9) 0.082(7) Uani 0.399(13) 1 d D U P A 2
H1CA H 0.487420 0.791376 0.102583 0.123 Uiso 0.399(13) 1 calc GR . P A 2
H1CB H 0.432587 0.823240 0.059153 0.123 Uiso 0.399(13) 1 calc GR . P A 2
H1CC H 0.513802 0.828400 0.062666 0.123 Uiso 0.399(13) 1 calc GR . P A 2
O7 O 0.4602(8) 0.6706(14) 0.0578(5) 0.094(4) Uani 0.601(13) 1 d D U P A 1
O8 O 0.4457(11) 0.4273(12) 0.0565(5) 0.087(4) Uani 0.601(13) 1 d D U P A 1
C61 C 0.4497(9) 0.7868(16) 0.0725(8) 0.099(6) Uani 0.601(13) 1 d D U P A 1
H1DA H 0.429449 0.778924 0.096217 0.148 Uiso 0.601(13) 1 calc GR . P A 1
H1DB H 0.418248 0.833525 0.050073 0.148 Uiso 0.601(13) 1 calc GR . P A 1
H1DC H 0.494200 0.829822 0.081504 0.148 Uiso 0.601(13) 1 calc GR . P A 1
C62 C 0.3970(6) 0.6196(10) 0.0431(5) 0.097(4) Uani 0.601(13) 1 d D U P A 1
H1EA H 0.369612 0.671299 0.020076 0.117 Uiso 0.601(13) 1 calc R . P A 1
H1EB H 0.373186 0.620467 0.065793 0.117 Uiso 0.601(13) 1 calc R . P A 1
C63 C 0.3970(7) 0.4971(9) 0.0282(4) 0.096(4) Uani 0.601(13) 1 d D U P A 1
H1FA H 0.350458 0.460559 0.024349 0.115 Uiso 0.601(13) 1 calc R . P A 1
H1FB H 0.407854 0.497492 0.000739 0.115 Uiso 0.601(13) 1 calc R . P A 1
C64 C 0.4489(10) 0.3063(16) 0.0427(8) 0.098(6) Uani 0.601(13) 1 d D U P A 1
H1GA H 0.470399 0.305413 0.019338 0.147 Uiso 0.601(13) 1 calc GR . P A 1
H1GB H 0.402028 0.272457 0.033458 0.147 Uiso 0.601(13) 1 calc GR . P A 1
H1GC H 0.476655 0.256522 0.065731 0.147 Uiso 0.601(13) 1 calc GR . P A 1
O5 O 0.4265(4) 0.5178(10) 0.1470(3) 0.096(3) Uani 0.714(16) 1 d D U P A 1
O6 O 0.5360(5) 0.6824(7) 0.1643(3) 0.076(2) Uani 0.714(16) 1 d D U P A 1
C57 C 0.3557(5) 0.4884(13) 0.1277(6) 0.128(6) Uani 0.714(16) 1 d D U P A 1
H57A H 0.330620 0.562970 0.116061 0.192 Uiso 0.714(16) 1 calc GR . P A 1
H57B H 0.334578 0.453188 0.148664 0.192 Uiso 0.714(16) 1 calc GR . P A 1
H57C H 0.353202 0.428708 0.105274 0.192 Uiso 0.714(16) 1 calc GR . P A 1
C58 C 0.4342(7) 0.6137(10) 0.1776(4) 0.099(4) Uani 0.714(16) 1 d D U P A 1
H58A H 0.411944 0.589412 0.199697 0.119 Uiso 0.714(16) 1 calc R . P A 1
H58B H 0.411635 0.689580 0.164148 0.119 Uiso 0.714(16) 1 calc R . P A 1
C59 C 0.5093(7) 0.636(3) 0.1962(4) 0.099(5) Uani 0.714(16) 1 d D U P A 1
H59A H 0.516081 0.695934 0.219390 0.118 Uiso 0.714(16) 1 calc R . P A 1
H59B H 0.532969 0.558747 0.207304 0.118 Uiso 0.714(16) 1 calc R . P A 1
C60 C 0.6039(5) 0.7338(12) 0.1810(5) 0.103(5) Uani 0.714(16) 1 d D U P A 1
H60A H 0.634255 0.672086 0.198114 0.154 Uiso 0.714(16) 1 calc GR . P A 1
H60B H 0.600724 0.805216 0.198357 0.154 Uiso 0.714(16) 1 calc GR . P A 1
H60C H 0.623051 0.759041 0.157967 0.154 Uiso 0.714(16) 1 calc GR . P A 1
O5A O 0.4473(12) 0.582(2) 0.1539(6) 0.082(7) Uani 0.286(16) 1 d D U P A 2
O6A O 0.5736(13) 0.6903(18) 0.1593(6) 0.072(6) Uani 0.286(16) 1 d D U P A 2
C57A C 0.3911(17) 0.508(3) 0.1547(15) 0.117(13) Uani 0.286(16) 1 d D U P A 2
H1LA H 0.347893 0.550773 0.141630 0.175 Uiso 0.286(16) 1 calc GR . P A 2
H1LB H 0.392505 0.487840 0.183803 0.175 Uiso 0.286(16) 1 calc GR . P A 2
H1LC H 0.393398 0.431608 0.139337 0.175 Uiso 0.286(16) 1 calc GR . P A 2
C58A C 0.492(3) 0.608(6) 0.1934(10) 0.096(10) Uani 0.286(16) 1 d D U P A 2
H1MA H 0.519621 0.534484 0.204390 0.116 Uiso 0.286(16) 1 calc R . P A 2
H1MB H 0.464001 0.629571 0.213130 0.116 Uiso 0.286(16) 1 calc R . P A 2
C59A C 0.5396(16) 0.714(3) 0.1905(9) 0.096(8) Uani 0.286(16) 1 d D U P A 2
H1NA H 0.512363 0.790614 0.183788 0.115 Uiso 0.286(16) 1 calc R . P A 2
H1NB H 0.574195 0.725268 0.217773 0.115 Uiso 0.286(16) 1 calc R . P A 2
C60A C 0.6176(11) 0.788(3) 0.1547(11) 0.111(11) Uani 0.286(16) 1 d D U P A 2
H1OA H 0.636649 0.770871 0.130884 0.166 Uiso 0.286(16) 1 calc GR . P A 2
H1OB H 0.655565 0.795356 0.180236 0.166 Uiso 0.286(16) 1 calc GR . P A 2
H1OC H 0.591126 0.864312 0.149747 0.166 Uiso 0.286(16) 1 calc GR . 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Na2 N5 26.77(10) . . ?
N4 Na2 N6 53.05(12) . . ?
N4 Na2 O8A 106.1(3) . . ?
N4 Na2 O7 172.7(4) . . ?
N4 Na2 O5 92.0(2) . . ?
N4 Na2 O6 99.7(2) . . ?
N4 Na2 O5A 98.7(5) . . ?
N4 Na2 O6A 97.1(5) . . ?
N6 Na2 N5 26.28(10) . . ?
N6 Na2 O8A 91.6(6) . . ?
N6 Na2 O7 121.4(5) . . ?
N6 Na2 O6A 102.3(6) . . ?
O8A Na2 N5 100.0(4) . . ?
O7A Na2 N4 168.2(5) . . ?
O7A Na2 N5 141.8(5) . . ?
O7A Na2 N6 115.6(5) . . ?
O7A Na2 O8A 69.0(5) . . ?
O7A Na2 O5A 93.1(7) . . ?
O7A Na2 O6A 88.2(6) . . ?
O7 Na2 N5 147.5(5) . . ?
O8 Na2 N4 107.3(3) . . ?
O8 Na2 N5 102.9(4) . . ?
O8 Na2 N6 95.7(5) . . ?
O8 Na2 O7 67.3(4) . . ?
O8 Na2 O5 88.0(6) . . ?
O8 Na2 O6 144.8(5) . . ?
O5 Na2 N5 118.6(3) . . ?
O5 Na2 N6 144.4(3) . . ?
O5 Na2 O7 92.7(5) . . ?
O5 Na2 O6 68.5(3) . . ?
O6 Na2 N5 111.2(2) . . ?
O6 Na2 N6 118.8(2) . . ?
O6 Na2 O7 87.2(4) . . ?
O5A Na2 N5 124.8(5) . . ?
O5A Na2 N6 150.0(5) . . ?
O5A Na2 O8A 107.6(9) . . ?
O5A Na2 O6A 68.3(6) . . ?
O6A Na2 N5 100.7(6) . . ?
O6A Na2 O8A 156.8(6) . . ?
N1 Na1 N2 26.38(10) . . ?
N3 Na1 N1 53.09(12) . . ?
N3 Na1 N2 26.73(10) . . ?
N3 Na1 O2 106.89(14) . . ?
N3 Na1 O1 114.01(14) . . ?
N3 Na1 O3 147.39(15) . . ?
N3 Na1 O4 89.48(14) . . ?
O2 Na1 N1 88.30(12) . . ?
O2 Na1 N2 98.97(12) . . ?
O2 Na1 O1 68.64(12) . . ?
O2 Na1 O4 157.63(14) . . ?
O1 Na1 N1 149.88(14) . . ?
O1 Na1 N2 135.91(13) . . ?
O3 Na1 N1 115.11(13) . . ?
O3 Na1 N2 134.44(13) . . ?
O3 Na1 O2 102.55(14) . . ?
O3 Na1 O1 89.50(14) . . ?
O3 Na1 O4 66.82(14) . . ?
O4 Na1 N1 113.94(15) . . ?
O4 Na1 N2 102.28(13) . . ?
O4 Na1 O1 91.00(15) . . ?
C1 N1 Na1 153.9(3) . . ?
N2 N1 Na1 94.4(2) . . ?
N2 N1 C1 111.5(3) . . ?
C13 C14 C19 122.6(4) . . ?
C15 C14 C13 118.2(4) . . ?
C15 C14 C19 119.1(4) . . ?
C14 C13 C18 120.5(4) . . ?
C14 C13 N3 122.9(4) . . ?
C18 C13 N3 116.5(4) . . ?
C2 C1 N1 115.6(4) . . ?
C6 C1 N1 124.3(4) . . ?
C6 C1 C2 120.0(4) . . ?
C13 C18 C22 121.0(4) . . ?
C17 C18 C13 118.3(4) . . ?
C17 C18 C22 120.6(4) . . ?
C1 C2 C7 120.6(4) . . ?
C3 C2 C1 118.7(4) . . ?
C3 C2 C7 120.7(4) . . ?
C1 C6 C10 122.8(4) . . ?
C5 C6 C1 118.9(4) . . ?
C5 C6 C10 118.2(4) . . ?
C4 C3 C2 121.1(5) . . ?
C18 C22 C24 110.4(4) . . ?
C23 C22 C18 114.7(4) . . ?
C23 C22 C24 109.3(5) . . ?
C3 C4 C5 120.7(5) . . ?
C21 C19 C14 112.7(4) . . ?
C21 C19 C20 110.0(4) . . ?
C20 C19 C14 111.5(4) . . ?
C16 C15 C14 122.3(5) . . ?
C6 C10 C11 112.1(4) . . ?
C12 C10 C6 111.6(4) . . ?
C12 C10 C11 109.8(4) . . ?
C2 C7 C8 113.7(4) . . ?
C9 C7 C2 109.8(5) . . ?
C9 C7 C8 110.8(5) . . ?
C4 C5 C6 120.5(5) . . ?
C16 C17 C18 121.5(4) . . ?
C15 C16 C17 119.0(4) . . ?
N1 N2 Na1 59.2(2) . . ?
N1 N2 N3 111.7(3) . . ?
N3 N2 Na1 52.53(19) . . ?
C13 N3 Na1 147.6(3) . . ?
N2 N3 Na1 100.7(2) . . ?
N2 N3 C13 110.7(3) . . ?
C28 O2 Na1 120.5(3) . . ?
C27 O2 Na1 115.0(3) . . ?
C27 O2 C28 108.9(4) . . ?
C26 O1 Na1 110.1(3) . . ?
C25 O1 Na1 121.0(4) . . ?
C25 O1 C26 120.9(5) . . ?
O1 C26 C27 117.3(5) . . ?
C26 C27 O2 111.6(5) . . ?
C29 O3 Na1 119.6(3) . . ?
C30 O3 Na1 115.4(4) . . ?
C30 O3 C29 120.9(5) . . ?
C31 O4 Na1 117.8(3) . . ?
C31 O4 C32 116.3(4) . . ?
C32 O4 Na1 125.1(4) . . ?
O4 C31 C30 114.0(5) . . ?
O3 C30 C31 117.3(6) . . ?
N5 N4 Na2 100.3(3) . . ?
N5 N4 C33 110.5(3) . . ?
C33 N4 Na2 149.0(3) . . ?
N4 N5 Na2 53.0(2) . . ?
N6 N5 Na2 58.4(2) . . ?
N6 N5 N4 111.4(3) . . ?
N5 N6 Na2 95.3(2) . . ?
N5 N6 C45 111.1(4) . . ?
C45 N6 Na2 153.4(3) . . ?
C34 C33 N4 120.8(4) . . ?
C34 C33 C38 121.4(4) . . ?
C38 C33 N4 117.8(4) . . ?
C33 C34 C39 122.2(4) . . ?
C35 C34 C33 118.3(4) . . ?
C35 C34 C39 119.5(5) . . ?
C46 C45 N6 115.6(4) . . ?
C50 C45 N6 124.3(4) . . ?
C50 C45 C46 119.9(4) . . ?
C34 C39 C41 110.8(4) . . ?
C34 C39 C40 113.0(4) . . ?
C40 C39 C41 110.6(4) . . ?
C33 C38 C42 121.2(4) . . ?
C37 C38 C33 117.6(5) . . ?
C37 C38 C42 121.2(4) . . ?
C45 C46 C51 119.6(4) . . ?
C47 C46 C45 119.4(5) . . ?
C47 C46 C51 121.0(5) . . ?
C36 C35 C34 121.0(5) . . ?
C48 C47 C46 121.6(6) . . ?
C36 C37 C38 122.0(5) . . ?
C37 C36 C35 119.7(5) . . ?
C46 C51 C52 107.6(5) . . ?
C46 C51 C53 113.9(5) . . ?
C52 C51 C53 110.0(5) . . ?
C38 C42 C43 112.8(4) . . ?
C44 C42 C38 111.4(4) . . ?
C44 C42 C43 109.6(4) . . ?
C50 C54 C56 114.4(5) . . ?
C50 C54 C55 111.3(5) . . ?
C56 C54 C55 109.8(4) . . ?
C45 C50 C54 123.0(4) . . ?
C45 C50 C49 117.7(5) . . ?
C49 C50 C54 119.4(5) . . ?
C48 C49 C50 121.1(6) . . ?
C47 C48 C49 120.3(6) . . ?
C64A O8A Na2 111.6(17) . . ?
C63A O8A Na2 104.3(13) . . ?
C63A O8A C64A 110.1(17) . . ?
C62A O7A Na2 119.3(11) . . ?
C62A O7A C61A 118.1(16) . . ?
C61A O7A Na2 117.6(14) . . ?
O8A C63A C62A 110.4(12) . . ?
O7A C62A C63A 105.4(12) . . ?
C61 O7 Na2 116.5(13) . . ?
C62 O7 Na2 101.8(11) . . ?
C62 O7 C61 106.7(13) . . ?
C63 O8 Na2 121.0(9) . . ?
C63 O8 C64 112.4(14) . . ?
C64 O8 Na2 125.9(13) . . ?
O7 C62 C63 115.1(11) . . ?
O8 C63 C62 110.2(11) . . ?
C57 O5 Na2 125.5(8) . . ?
C57 O5 C58 112.9(10) . . ?
C58 O5 Na2 112.7(8) . . ?
C59 O6 Na2 105.0(11) . . ?
C59 O6 C60 111.2(12) . . ?
C60 O6 Na2 119.2(7) . . ?
O5 C58 C59 108.8(13) . . ?
O6 C59 C58 107.0(12) . . ?
C57A O5A Na2 117(2) . . ?
C57A O5A C58A 115(3) . . ?
C58A O5A Na2 106(3) . . ?
C59A O6A Na2 112.9(17) . . ?
C59A O6A C60A 112(2) . . ?
C60A O6A Na2 132.5(16) . . ?
O5A C58A C59A 110(3) . . ?
O6A C59A C58A 110(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Na2 N4 2.364(4) . ?
Na2 N5 2.913(4) . ?
Na2 N6 2.493(4) . ?
Na2 O8A 2.54(2) . ?
Na2 O7A 2.326(19) . ?
Na2 O7 2.536(16) . ?
Na2 O8 2.260(16) . ?
Na2 O5 2.455(10) . ?
Na2 O6 2.473(9) . ?
Na2 O5A 2.38(2) . ?
Na2 O6A 2.52(2) . ?
Na1 N1 2.514(4) . ?
Na1 N2 2.917(4) . ?
Na1 N3 2.357(4) . ?
Na1 O2 2.421(4) . ?
Na1 O1 2.438(3) . ?
Na1 O3 2.418(4) . ?
Na1 O4 2.433(4) . ?
N1 C1 1.419(5) . ?
N1 N2 1.300(4) . ?
C14 C13 1.402(6) . ?
C14 C19 1.531(6) . ?
C14 C15 1.377(6) . ?
C13 C18 1.406(6) . ?
C13 N3 1.410(5) . ?
C1 C2 1.408(6) . ?
C1 C6 1.407(6) . ?
C18 C22 1.517(6) . ?
C18 C17 1.386(6) . ?
C2 C3 1.390(6) . ?
C2 C7 1.509(6) . ?
C6 C10 1.525(6) . ?
C6 C5 1.389(6) . ?
C3 C4 1.361(6) . ?
C22 C24 1.536(7) . ?
C22 C23 1.507(6) . ?
C4 C5 1.379(7) . ?
C19 C21 1.520(6) . ?
C19 C20 1.521(6) . ?
C15 C16 1.371(6) . ?
C10 C11 1.531(7) . ?
C10 C12 1.517(7) . ?
C7 C8 1.528(7) . ?
C7 C9 1.495(8) . ?
C17 C16 1.379(6) . ?
N2 N3 1.336(4) . ?
O2 C28 1.423(6) . ?
O2 C27 1.415(5) . ?
O1 C26 1.365(6) . ?
O1 C25 1.356(6) . ?
C26 C27 1.388(7) . ?
O3 C29 1.391(6) . ?
O3 C30 1.327(7) . ?
O4 C31 1.370(6) . ?
O4 C32 1.414(6) . ?
C31 C30 1.423(8) . ?
N4 N5 1.334(4) . ?
N4 C33 1.415(5) . ?
N5 N6 1.296(5) . ?
N6 C45 1.429(5) . ?
C33 C34 1.401(6) . ?
C33 C38 1.404(6) . ?
C34 C39 1.528(6) . ?
C34 C35 1.389(6) . ?
C45 C46 1.408(6) . ?
C45 C50 1.398(7) . ?
C39 C41 1.536(6) . ?
C39 C40 1.534(6) . ?
C38 C37 1.388(6) . ?
C38 C42 1.513(6) . ?
C46 C47 1.372(7) . ?
C46 C51 1.514(7) . ?
C35 C36 1.382(6) . ?
C47 C48 1.344(8) . ?
C37 C36 1.370(7) . ?
C51 C52 1.524(7) . ?
C51 C53 1.526(7) . ?
C42 C43 1.529(6) . ?
C42 C44 1.508(6) . ?
C54 C50 1.519(7) . ?
C54 C56 1.521(7) . ?
C54 C55 1.533(7) . ?
C50 C49 1.411(7) . ?
C49 C48 1.370(8) . ?
O8A C64A 1.463(15) . ?
O8A C63A 1.437(16) . ?
O7A C62A 1.424(15) . ?
O7A C61A 1.441(14) . ?
C63A C62A 1.496(16) . ?
O7 C61 1.394(12) . ?
O7 C62 1.350(12) . ?
O8 C63 1.388(13) . ?
O8 C64 1.403(13) . ?
C62 C63 1.424(13) . ?
O5 C57 1.429(10) . ?
O5 C58 1.435(12) . ?
O6 C59 1.399(13) . ?
O6 C60 1.439(11) . ?
C58 C59 1.486(18) . ?
O5A C57A 1.39(2) . ?
O5A C58A 1.40(2) . ?
O6A C59A 1.40(2) . ?
O6A C60A 1.41(2) . ?
C58A C59A 1.52(5) . ?
