#------------------------------------------------------------------------------
#$Date: 2023-05-10 01:51:12 +0300 (Wed, 10 May 2023) $
#$Revision: 283634 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/29/7712988.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_7712988
loop_
_publ_author_name
'Khrizanforova, Vera'
'Fayzullin, Robert R.'
'Bogomyakov, Artem'
'Morozov, Vladimir'
'Batulin, Ruslan Germanovich'
'Gerasimova, Tatiana'
'Islamov, Daut'
'Budnikova, Yulia H.'
_publ_section_title
;
 Cobalt(II) coordination to N4-acenaphthene-based ligand and its sodium
 complex
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00347G
_journal_year                    2023
_chemical_formula_moiety         'C32 H30 N4 Na O2'
_chemical_formula_sum            'C32 H30 N4 Na O2'
_chemical_formula_weight         525.59
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-07-18 deposited with the CCDC.	2023-05-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.6760(13)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.3064(2)
_cell_length_b                   20.2846(4)
_cell_length_c                   18.6452(3)
_cell_measurement_reflns_used    25647
_cell_measurement_temperature    102(2)
_cell_measurement_theta_max      75.1280
_cell_measurement_theta_min      3.1080
_cell_volume                     5384.30(16)
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics
;
WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012);
PLATON (Spek, 2009); Olex2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012);
PLATON (Spek, 2009); Olex2 (Dolomanov et al., 2009)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      102(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'XtaLAB Synergy, single source at home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            50851
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.075
_diffrn_reflns_theta_min         3.104
_diffrn_source                   'microfocus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.793
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.734
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021).
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model. Empirical absorption correction using
spherical harmonics, frame scaling and detector area scaling,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark violet'
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_description       prism
_exptl_crystal_F_000             2216
_exptl_crystal_recrystallization_method 'THF/diethyl ether, -35 °C'
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     741
_refine_ls_number_reflns         10065
_refine_ls_number_restraints     354
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0548
_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)+(0.0868P)²+2.6215P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1530
_refine_ls_wR_factor_ref         0.1603
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8542
_reflns_number_total             10065
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00347g1.cif
_cod_data_source_block           bud561
_cod_original_cell_volume        5384.31(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7712988
_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_min   0.814
_shelx_estimated_absorpt_t_max   0.939
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 0.56075(5) 0.63922(4) 0.74732(4) 0.0419(2) Uani 1 1 d . . . . .
Na2 Na 1.05232(5) 0.76688(4) 0.70516(4) 0.0437(2) Uani 1 1 d . . . . .
N1 N 0.72428(11) 0.68340(8) 0.75068(9) 0.0390(4) Uani 1 1 d . . . . .
N2 N 0.91483(11) 0.69115(8) 0.71736(8) 0.0380(4) Uani 1 1 d . . . . .
N3 N 0.58661(12) 0.69989(11) 0.63566(10) 0.0547(5) Uani 1 1 d . . . . .
N4 N 0.94946(13) 0.74944(9) 0.58847(10) 0.0470(4) Uani 1 1 d . . . . .
N5 N 0.39227(11) 0.67455(8) 0.72331(9) 0.0378(4) Uani 1 1 d . . . . .
N6 N 0.19917(11) 0.69620(8) 0.74199(9) 0.0396(4) Uani 1 1 d . . . . .
N7 N 0.52355(12) 0.73857(9) 0.81928(10) 0.0481(4) Uani 1 1 d . . . . .
N8 N 0.15245(12) 0.80713(8) 0.81603(9) 0.0414(4) Uani 1 1 d . . . . .
C31 C 0.66834(14) 0.73274(11) 0.63764(11) 0.0443(5) Uani 1 1 d . . . . .
C32 C 0.67695(16) 0.78886(13) 0.59546(13) 0.0544(6) Uani 1 1 d . . . . .
H32 H 0.733805 0.813377 0.599224 0.065 Uiso 1 1 calc R U . . .
C33 C 0.60176(19) 0.80814(17) 0.54830(17) 0.0774(9) Uani 1 1 d . . . . .
H33 H 0.606397 0.846117 0.519056 0.093 Uiso 1 1 calc R U . . .
C34 C 0.52014(18) 0.7723(2) 0.54375(17) 0.0888(11) Uani 1 1 d . . . . .
H34 H 0.468741 0.783213 0.509617 0.107 Uiso 1 1 calc R U . . .
C35 C 0.51500(17) 0.72049(18) 0.58961(15) 0.0732(8) Uani 1 1 d . . . . .
H35 H 0.456994 0.697582 0.588854 0.088 Uiso 1 1 calc R U . . .
C41 C 0.86797(14) 0.71818(10) 0.59485(10) 0.0397(4) Uani 1 1 d . . . . .
C42 C 0.81476(15) 0.69137(12) 0.53537(11) 0.0481(5) Uani 1 1 d . . . . .
H42 H 0.758216 0.668367 0.541396 0.058 Uiso 1 1 calc R U . . .
C43 C 0.84446(17) 0.69835(13) 0.46789(12) 0.0548(6) Uani 1 1 d . . . . .
H43 H 0.808796 0.680294 0.426857 0.066 Uiso 1 1 calc R U . . .
C44 C 0.92664(19) 0.73189(13) 0.46064(12) 0.0569(6) Uani 1 1 d . . . . .
H44 H 0.948540 0.737963 0.414627 0.068 Uiso 1 1 calc R U . . .
C45 C 0.97616(18) 0.75636(13) 0.52186(12) 0.0545(6) Uani 1 1 d . . . . .
H45 H 1.032759 0.779592 0.516687 0.065 Uiso 1 1 calc R U . . .
C71 C 0.44173(13) 0.76710(10) 0.79590(11) 0.0401(4) Uani 1 1 d . . . . .
C72 C 0.43002(16) 0.83554(11) 0.79620(12) 0.0490(5) Uani 1 1 d . . . . .
H72 H 0.371986 0.854780 0.777842 0.059 Uiso 1 1 calc R U . . .
C73 C 0.50394(18) 0.87472(12) 0.82352(14) 0.0574(6) Uani 1 1 d . . . . .
H73 H 0.497425 0.921304 0.824660 0.069 Uiso 1 1 calc R U . . .
C74 C 0.58799(16) 0.84497(13) 0.84932(15) 0.0604(6) Uani 1 1 d . . . . .
H74 H 0.639648 0.870750 0.869190 0.073 Uiso 1 1 calc R U . . .
C75 C 0.59502(15) 0.77759(13) 0.84558(14) 0.0569(6) Uani 1 1 d . . . . .
H75 H 0.653107 0.757523 0.862346 0.068 Uiso 1 1 calc R U . . .
C81 C 0.23638(13) 0.77815(10) 0.83258(11) 0.0391(4) Uani 1 1 d . . . . .
C82 C 0.28854(16) 0.78875(12) 0.89908(12) 0.0488(5) Uani 1 1 d . . . . .
H82 H 0.347082 0.767139 0.910275 0.059 Uiso 1 1 calc R U . . .
C83 C 0.25398(18) 0.83105(13) 0.94837(12) 0.0552(6) Uani 1 1 d . . . . .
H83 H 0.289211 0.839526 0.993316 0.066 Uiso 1 1 calc R U . . .
C84 C 0.16811(17) 0.86070(12) 0.93164(12) 0.0514(5) Uani 1 1 d . . . . .
H84 H 0.142527 0.889502 0.964811 0.062 Uiso 1 1 calc R U . . .
C85 C 0.12021(15) 0.84742(11) 0.86531(11) 0.0456(5) Uani 1 1 d . . . . .
H85 H 0.060949 0.867954 0.853771 0.055 Uiso 1 1 calc R U . . .
C101 C 0.79537(13) 0.66303(10) 0.79729(10) 0.0382(4) Uani 1 1 d . . . . .
C102 C 0.89309(13) 0.66835(10) 0.78098(10) 0.0377(4) Uani 1 1 d . . . . .
C103 C 0.95211(15) 0.64144(11) 0.83923(11) 0.0429(4) Uani 1 1 d . . . . .
C104 C 1.05137(16) 0.63119(13) 0.85388(12) 0.0537(6) Uani 1 1 d . . . . .
H104 H 1.094883 0.645655 0.821903 0.064 Uiso 1 1 calc R U . . .
C105 C 1.08043(19) 0.59772(15) 0.91986(14) 0.0673(7) Uani 1 1 d . . . . .
H105 H 1.145392 0.588631 0.930966 0.081 Uiso 1 1 calc R U . . .
C106 C 1.0190(2) 0.57795(16) 0.96822(14) 0.0707(8) Uani 1 1 d . . . . .
H106 H 1.042961 0.557408 1.011998 0.085 Uiso 1 1 calc R U . . .
C107 C 0.92060(18) 0.58764(13) 0.95395(12) 0.0570(6) Uani 1 1 d . . . . .
C108 C 0.8492(2) 0.56806(15) 0.99715(14) 0.0701(8) Uani 1 1 d . . . . .
H108 H 0.866132 0.546461 1.041759 0.084 Uiso 1 1 calc R U . . .
C109 C 0.7558(2) 0.57986(14) 0.97551(14) 0.0655(7) Uani 1 1 d . . . . .
H109 H 0.710279 0.565089 1.005659 0.079 Uiso 1 1 calc R U . . .
C110 C 0.72405(17) 0.61295(13) 0.91045(12) 0.0543(6) Uani 1 1 d . . . . .
H110 H 0.659352 0.621497 0.897205 0.065 Uiso 1 1 calc R U . . .
C111 C 0.79504(15) 0.63261(10) 0.86613(10) 0.0419(4) Uani 1 1 d . . . . .
C112 C 0.89013(15) 0.61961(11) 0.88892(11) 0.0441(5) Uani 1 1 d . . . . .
C113 C 0.74724(13) 0.70711(10) 0.68721(10) 0.0387(4) Uani 1 1 d . . . . .
C114 C 0.84211(13) 0.70760(10) 0.66922(10) 0.0380(4) Uani 1 1 d . . . . .
C201 C 0.32476(12) 0.63717(10) 0.68966(10) 0.0363(4) Uani 1 1 d . . . . .
C202 C 0.22546(13) 0.64885(10) 0.69865(11) 0.0384(4) Uani 1 1 d . . . . .
C203 C 0.17062(13) 0.60183(10) 0.65572(11) 0.0392(4) Uani 1 1 d . . . . .
C204 C 0.07219(15) 0.58695(11) 0.64307(12) 0.0482(5) Uani 1 1 d . . . . .
H204 H 0.025768 0.612465 0.663409 0.058 Uiso 1 1 calc R U . . .
C205 C 0.04869(15) 0.53134(12) 0.59796(12) 0.0502(5) Uani 1 1 d . . . . .
H205 H -0.015538 0.519038 0.589648 0.060 Uiso 1 1 calc R U . . .
C206 C 0.11417(15) 0.49428(11) 0.56562(11) 0.0454(5) Uani 1 1 d . . . . .
H206 H 0.093778 0.457971 0.535898 0.054 Uiso 1 1 calc R U . . .
C207 C 0.21130(14) 0.50976(10) 0.57624(10) 0.0392(4) Uani 1 1 d . . . . .
C208 C 0.28644(16) 0.47771(11) 0.54617(11) 0.0458(5) Uani 1 1 d . . . . .
H208 H 0.273294 0.441573 0.514354 0.055 Uiso 1 1 calc R U . . .
C209 C 0.37865(16) 0.49800(11) 0.56225(12) 0.0480(5) Uani 1 1 d . . . . .
H209 H 0.426498 0.475356 0.540299 0.058 Uiso 1 1 calc R U . . .
C210 C 0.40528(14) 0.55087(11) 0.60981(11) 0.0443(5) Uani 1 1 d . . . . .
H210 H 0.469031 0.563616 0.620500 0.053 Uiso 1 1 calc R U . . .
C211 C 0.33047(13) 0.58384(10) 0.64070(10) 0.0371(4) Uani 1 1 d . . . . .
C212 C 0.23647(13) 0.56349(9) 0.62228(10) 0.0365(4) Uani 1 1 d . . . . .
C213 C 0.36450(13) 0.72290(10) 0.76620(10) 0.0373(4) Uani 1 1 d . . . . .
C214 C 0.26875(13) 0.73206(10) 0.77793(11) 0.0382(4) Uani 1 1 d . . . . .
O1 O 0.63649(11) 0.54035(8) 0.70511(8) 0.0540(4) Uani 1 1 d D . . . .
C11 C 0.66806(16) 0.53421(15) 0.63477(13) 0.0592(6) Uani 1 1 d D . . . .
H11A H 0.647550 0.572612 0.604421 0.071 Uiso 1 1 calc R U . . .
H11B H 0.642679 0.493581 0.610712 0.071 Uiso 1 1 calc R U . . .
C12 C 0.77416(16) 0.53128(13) 0.64682(14) 0.0568(6) Uani 1 1 d D . . . .
H12A H 0.800003 0.503356 0.609955 0.068 Uiso 1 1 calc R U . . .
H12B H 0.801810 0.575930 0.645221 0.068 Uiso 1 1 calc R U . . .
C13 C 0.79369(19) 0.50130(15) 0.72102(15) 0.0698(7) Uani 1 1 d D . . . .
H13A H 0.840142 0.527960 0.751374 0.084 Uiso 1 1 calc R U . . .
H13B H 0.817873 0.455761 0.717942 0.084 Uiso 1 1 calc R U . . .
C14 C 0.69921(16) 0.50172(12) 0.75136(13) 0.0556(6) Uani 1 1 d D . . . .
H14A H 0.674988 0.456159 0.754090 0.067 Uiso 1 1 calc R U . . .
H14B H 0.705616 0.520681 0.800529 0.067 Uiso 1 1 calc R U . . .
O2 O 0.49933(12) 0.56784(8) 0.83472(10) 0.0617(4) Uani 1 1 d D U . . .
C21 C 0.4659(3) 0.50255(14) 0.81981(19) 0.0835(9) Uani 1 1 d D U . . .
H21A H 0.470057 0.490949 0.768653 0.100 Uiso 0.595(6) 1 calc R U P A 1
H21B H 0.502331 0.470053 0.850768 0.100 Uiso 0.595(6) 1 calc R U P A 1
H21C H 0.518059 0.474196 0.807023 0.100 Uiso 0.405(6) 1 calc R U P A 2
H21D H 0.416718 0.503099 0.778536 0.100 Uiso 0.405(6) 1 calc R U P A 2
C24 C 0.4493(2) 0.59268(15) 0.89145(17) 0.0807(9) Uani 1 1 d D U . . .
H24A H 0.443567 0.641247 0.888123 0.097 Uiso 0.595(6) 1 calc R U P A 1
H24B H 0.482401 0.581183 0.938958 0.097 Uiso 0.595(6) 1 calc R U P A 1
H24C H 0.397712 0.621978 0.871694 0.097 Uiso 0.405(6) 1 calc R U P A 2
H24D H 0.491989 0.618208 0.926096 0.097 Uiso 0.405(6) 1 calc R U P A 2
C22 C 0.3707(4) 0.5046(3) 0.8357(4) 0.102(2) Uani 0.595(6) 1 d D U P A 1
H22A H 0.354904 0.463469 0.860495 0.123 Uiso 0.595(6) 1 calc R U P A 1
H22B H 0.328502 0.508274 0.790471 0.123 Uiso 0.595(6) 1 calc R U P A 1
C23 C 0.3576(3) 0.5622(3) 0.8826(3) 0.0808(16) Uani 0.595(6) 1 d D U P A 1
H23A H 0.309971 0.592842 0.859316 0.097 Uiso 0.595(6) 1 calc R U P A 1
H23B H 0.337768 0.548069 0.929623 0.097 Uiso 0.595(6) 1 calc R U P A 1
C22' C 0.4275(7) 0.4766(3) 0.8831(4) 0.075(2) Uani 0.405(6) 1 d D U P A 2
H22C H 0.472396 0.446075 0.909889 0.090 Uiso 0.405(6) 1 calc R U P A 2
H22D H 0.367735 0.452975 0.869808 0.090 Uiso 0.405(6) 1 calc R U P A 2
C23' C 0.4119(9) 0.5366(3) 0.9268(5) 0.104(3) Uani 0.405(6) 1 d D U P A 2
H23C H 0.343950 0.542823 0.930598 0.124 Uiso 0.405(6) 1 calc R U P A 2
H23D H 0.444046 0.531733 0.976046 0.124 Uiso 0.405(6) 1 calc R U P A 2
O5 O 0.94426(12) 0.85601(8) 0.73464(9) 0.0574(4) Uani 1 1 d D . . . .
C51 C 0.9442(2) 0.91846(17) 0.7020(2) 0.0908(11) Uani 1 1 d D . . . .
H51A H 0.953479 0.913582 0.650308 0.109 Uiso 1 1 calc R U . . .
H51B H 0.996502 0.945278 0.725201 0.109 Uiso 1 1 calc R U . . .
C52 C 0.8544(2) 0.95184(15) 0.70910(18) 0.0830(9) Uani 1 1 d D . . . .
H52A H 0.820707 0.960676 0.661095 0.100 Uiso 1 1 calc R U . . .
H52B H 0.864822 0.994164 0.735095 0.100 Uiso 1 1 calc R U . . .
C53 C 0.7992(2) 0.90508(14) 0.75123(15) 0.0673(7) Uani 1 1 d D . . . .
H53A H 0.771291 0.928365 0.790633 0.081 Uiso 1 1 calc R U . . .
H53B H 0.748364 0.883692 0.719594 0.081 Uiso 1 1 calc R U . . .
C54 C 0.86984(18) 0.85588(12) 0.78051(13) 0.0570(6) Uani 1 1 d D . . . .
H54A H 0.894319 0.867768 0.830351 0.068 Uiso 1 1 calc R U . . .
H54B H 0.841005 0.811550 0.781238 0.068 Uiso 1 1 calc R U . . .
O6 O 1.15647(13) 0.81804(10) 0.62730(10) 0.0697(5) Uani 1 1 d D U . . .
C63 C 1.2679(3) 0.8895(2) 0.5893(2) 0.0992(11) Uani 1 1 d D U . . .
H63A H 1.330563 0.891333 0.617008 0.119 Uiso 0.568(9) 1 calc R U P B 1
H63B H 1.257879 0.930559 0.560884 0.119 Uiso 0.568(9) 1 calc R U P B 1
H63C H 1.319885 0.917357 0.611310 0.119 Uiso 0.432(9) 1 calc R U P B 2
H63D H 1.243005 0.908431 0.542332 0.119 Uiso 0.432(9) 1 calc R U P B 2
C64 C 1.1916(2) 0.88054(15) 0.63920(17) 0.0769(8) Uani 1 1 d D U . . .
H64A H 1.217756 0.885618 0.690069 0.092 Uiso 1 1 calc R U . . .
H64B H 1.141364 0.913715 0.628579 0.092 Uiso 1 1 calc R U . . .
C61 C 1.2302(5) 0.7817(3) 0.5944(4) 0.076(2) Uani 0.568(9) 1 d D U P B 1
H61A H 1.205115 0.740686 0.571049 0.091 Uiso 0.568(9) 1 calc R U P B 1
H61B H 1.283104 0.770583 0.630661 0.091 Uiso 0.568(9) 1 calc R U P B 1
C62 C 1.2596(4) 0.8293(2) 0.5404(3) 0.0735(17) Uani 0.568(9) 1 d D U P B 1
H62A H 1.211247 0.834959 0.499055 0.088 Uiso 0.568(9) 1 calc R U P B 1
H62B H 1.320371 0.817105 0.522783 0.088 Uiso 0.568(9) 1 calc R U P B 1
C61' C 1.2037(6) 0.7870(4) 0.5718(5) 0.074(3) Uani 0.432(9) 1 d D U P B 2
H61C H 1.171925 0.796562 0.523358 0.089 Uiso 0.432(9) 1 calc R U P B 2
H61D H 1.207879 0.738695 0.578833 0.089 Uiso 0.432(9) 1 calc R U P B 2
C62' C 1.2979(5) 0.8183(4) 0.5822(5) 0.091(2) Uani 0.432(9) 1 d D U P B 2
H62C H 1.333846 0.811639 0.540116 0.109 Uiso 0.432(9) 1 calc R U P B 2
H62D H 1.335031 0.802301 0.626399 0.109 Uiso 0.432(9) 1 calc R U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
O2 Na1 O1 85.85(6) . . ?
O2 Na1 N3 164.04(7) . . ?
O1 Na1 N3 91.67(7) . . ?
O2 Na1 N1 126.96(7) . . ?
O1 Na1 N1 81.88(6) . . ?
N3 Na1 N1 68.03(6) . . ?
O2 Na1 N7 90.58(6) . . ?
O1 Na1 N7 162.81(7) . . ?
N3 Na1 N7 96.18(8) . . ?
N1 Na1 N7 86.91(6) . . ?
O2 Na1 N5 83.36(6) . . ?
O1 Na1 N5 128.63(6) . . ?
N3 Na1 N5 85.93(6) . . ?
N1 Na1 N5 141.37(6) . . ?
N7 Na1 N5 67.38(6) . . ?
O6 Na2 O5 104.81(7) . . ?
O6 Na2 N2 148.04(7) . . ?
O5 Na2 N2 85.13(6) . . ?
O6 Na2 N4 83.34(7) . . ?
O5 Na2 N4 88.29(6) . . ?
N2 Na2 N4 66.41(6) . . ?
O6 Na2 N8 91.11(6) . 1_655 ?
O5 Na2 N8 84.18(6) . 1_655 ?
N2 Na2 N8 120.39(6) . 1_655 ?
N4 Na2 N8 169.21(7) . 1_655 ?
O6 Na2 N6 82.19(7) . 1_655 ?
O5 Na2 N6 148.95(6) . 1_655 ?
N2 Na2 N6 105.02(6) . 1_655 ?
N4 Na2 N6 122.73(6) . 1_655 ?
N8 Na2 N6 65.27(6) 1_655 1_655 ?
C101 N1 C113 116.46(16) . . ?
C101 N1 Na1 123.75(13) . . ?
C113 N1 Na1 114.49(12) . . ?
C102 N2 C114 116.38(16) . . ?
C102 N2 Na2 122.81(12) . . ?
C114 N2 Na2 110.28(13) . . ?
C35 N3 C31 118.2(2) . . ?
C35 N3 Na1 121.76(16) . . ?
C31 N3 Na1 115.18(13) . . ?
C45 N4 C41 117.40(19) . . ?
C45 N4 Na2 125.94(15) . . ?
C41 N4 Na2 115.25(13) . . ?
C201 N5 C213 116.71(16) . . ?
C201 N5 Na1 123.96(13) . . ?
C213 N5 Na1 115.80(12) . . ?
C202 N6 C214 116.67(16) . . ?
C202 N6 Na2 120.68(12) . 1_455 ?
C214 N6 Na2 111.86(12) . 1_455 ?
C71 N7 C75 118.2(2) . . ?
C71 N7 Na1 113.46(13) . . ?
C75 N7 Na1 118.27(14) . . ?
C85 N8 C81 117.87(18) . . ?
C85 N8 Na2 123.32(14) . 1_455 ?
C81 N8 Na2 117.82(13) . 1_455 ?
N3 C31 C32 120.95(19) . . ?
N3 C31 C113 116.78(19) . . ?
C32 C31 C113 122.26(19) . . ?
C33 C32 C31 119.0(2) . . ?
C33 C32 H32 120.5 . . ?
C31 C32 H32 120.5 . . ?
C34 C33 C32 119.7(3) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C35 C34 C33 118.0(2) . . ?
C35 C34 H34 121.0 . . ?
C33 C34 H34 121.0 . . ?
N3 C35 C34 124.0(2) . . ?
N3 C35 H35 118.0 . . ?
C34 C35 H35 118.0 . . ?
N4 C41 C42 121.68(19) . . ?
N4 C41 C114 116.70(17) . . ?
C42 C41 C114 121.33(18) . . ?
C43 C42 C41 119.6(2) . . ?
C43 C42 H42 120.2 . . ?
C41 C42 H42 120.2 . . ?
C42 C43 C44 119.0(2) . . ?
C42 C43 H43 120.5 . . ?
C44 C43 H43 120.5 . . ?
C45 C44 C43 118.1(2) . . ?
C45 C44 H44 120.9 . . ?
C43 C44 H44 120.9 . . ?
N4 C45 C44 124.0(2) . . ?
N4 C45 H45 118.0 . . ?
C44 C45 H45 118.0 . . ?
N7 C71 C72 121.93(18) . . ?
N7 C71 C213 117.00(18) . . ?
C72 C71 C213 121.01(18) . . ?
C73 C72 C71 119.1(2) . . ?
C73 C72 H72 120.5 . . ?
C71 C72 H72 120.5 . . ?
C72 C73 C74 118.9(2) . . ?
C72 C73 H73 120.5 . . ?
C74 C73 H73 120.5 . . ?
C75 C74 C73 118.7(2) . . ?
C75 C74 H74 120.6 . . ?
C73 C74 H74 120.6 . . ?
N7 C75 C74 123.2(2) . . ?
N7 C75 H75 118.4 . . ?
C74 C75 H75 118.4 . . ?
N8 C81 C82 121.46(19) . . ?
N8 C81 C214 116.62(17) . . ?
C82 C81 C214 121.86(19) . . ?
C83 C82 C81 119.3(2) . . ?
C83 C82 H82 120.3 . . ?
C81 C82 H82 120.3 . . ?
C84 C83 C82 119.4(2) . . ?
C84 C83 H83 120.3 . . ?
C82 C83 H83 120.3 . . ?
C83 C84 C85 118.1(2) . . ?
C83 C84 H84 121.0 . . ?
C85 C84 H84 121.0 . . ?
N8 C85 C84 123.9(2) . . ?
N8 C85 H85 118.1 . . ?
C84 C85 H85 118.1 . . ?
N1 C101 C111 130.53(18) . . ?
N1 C101 C102 121.54(17) . . ?
C111 C101 C102 107.91(17) . . ?
N2 C102 C103 129.73(18) . . ?
N2 C102 C101 121.35(17) . . ?
C103 C102 C101 108.73(17) . . ?
C112 C103 C102 104.94(18) . . ?
C112 C103 C104 120.17(19) . . ?
C102 C103 C104 134.8(2) . . ?
C105 C104 C103 115.5(2) . . ?
C105 C104 H104 122.2 . . ?
C103 C104 H104 122.2 . . ?
C106 C105 C104 123.4(2) . . ?
C106 C105 H105 118.3 . . ?
C104 C105 H105 118.3 . . ?
C105 C106 C107 121.4(2) . . ?
C105 C106 H106 119.3 . . ?
C107 C106 H106 119.3 . . ?
C112 C107 C108 116.1(2) . . ?
C112 C107 C106 116.3(2) . . ?
C108 C107 C106 127.6(2) . . ?
C109 C108 C107 121.1(2) . . ?
C109 C108 H108 119.4 . . ?
C107 C108 H108 119.4 . . ?
C108 C109 C110 123.4(2) . . ?
C108 C109 H109 118.3 . . ?
C110 C109 H109 118.3 . . ?
C109 C110 C111 116.1(2) . . ?
C109 C110 H110 121.9 . . ?
C111 C110 H110 121.9 . . ?
C112 C111 C101 105.29(18) . . ?
C112 C111 C110 119.59(19) . . ?
C101 C111 C110 135.1(2) . . ?
C107 C112 C111 123.6(2) . . ?
C107 C112 C103 123.2(2) . . ?
C111 C112 C103 113.11(18) . . ?
N1 C113 C114 121.85(17) . . ?
N1 C113 C31 115.88(16) . . ?
C114 C113 C31 122.27(17) . . ?
N2 C114 C113 122.04(17) . . ?
N2 C114 C41 114.23(16) . . ?
C113 C114 C41 123.34(17) . . ?
N5 C201 C211 130.44(17) . . ?
N5 C201 C202 121.25(17) . . ?
C211 C201 C202 108.29(16) . . ?
N6 C202 C203 130.41(17) . . ?
N6 C202 C201 121.36(17) . . ?
C203 C202 C201 108.22(17) . . ?
C212 C203 C202 105.15(16) . . ?
C212 C203 C204 119.82(18) . . ?
C202 C203 C204 135.00(19) . . ?
C205 C204 C203 115.6(2) . . ?
C205 C204 H204 122.2 . . ?
C203 C204 H204 122.2 . . ?
C206 C205 C204 123.8(2) . . ?
C206 C205 H205 118.1 . . ?
C204 C205 H205 118.1 . . ?
C205 C206 C207 120.94(19) . . ?
C205 C206 H206 119.5 . . ?
C207 C206 H206 119.5 . . ?
C212 C207 C208 115.88(18) . . ?
C212 C207 C206 116.29(18) . . ?
C208 C207 C206 127.83(19) . . ?
C209 C208 C207 121.38(19) . . ?
C209 C208 H208 119.3 . . ?
C207 C208 H208 119.3 . . ?
C208 C209 C210 123.4(2) . . ?
C208 C209 H209 118.3 . . ?
C210 C209 H209 118.3 . . ?
C209 C210 C211 116.07(19) . . ?
C209 C210 H210 122.0 . . ?
C211 C210 H210 122.0 . . ?
C212 C211 C201 105.30(16) . . ?
C212 C211 C210 119.76(18) . . ?
C201 C211 C210 134.93(18) . . ?
C207 C212 C203 123.50(18) . . ?
C207 C212 C211 123.47(18) . . ?
C203 C212 C211 113.02(17) . . ?
N5 C213 C214 122.08(17) . . ?
N5 C213 C71 114.04(16) . . ?
C214 C213 C71 123.79(18) . . ?
N6 C214 C213 121.73(18) . . ?
N6 C214 C81 114.34(16) . . ?
C213 C214 C81 123.85(17) . . ?
C14 O1 C11 105.71(17) . . ?
C14 O1 Na1 122.09(13) . . ?
C11 O1 Na1 123.71(15) . . ?
O1 C11 C12 105.64(19) . . ?
O1 C11 H11A 110.6 . . ?
C12 C11 H11A 110.6 . . ?
O1 C11 H11B 110.6 . . ?
C12 C11 H11B 110.6 . . ?
H11A C11 H11B 108.7 . . ?
C13 C12 C11 104.1(2) . . ?
C13 C12 H12A 110.9 . . ?
C11 C12 H12A 110.9 . . ?
C13 C12 H12B 110.9 . . ?
C11 C12 H12B 110.9 . . ?
H12A C12 H12B 109.0 . . ?
C12 C13 C14 104.4(2) . . ?
C12 C13 H13A 110.9 . . ?
C14 C13 H13A 110.9 . . ?
C12 C13 H13B 110.9 . . ?
C14 C13 H13B 110.9 . . ?
H13A C13 H13B 108.9 . . ?
O1 C14 C13 108.1(2) . . ?
O1 C14 H14A 110.1 . . ?
C13 C14 H14A 110.1 . . ?
O1 C14 H14B 110.1 . . ?
C13 C14 H14B 110.1 . . ?
H14A C14 H14B 108.4 . . ?
C21 O2 C24 106.8(2) . . ?
C21 O2 Na1 124.33(16) . . ?
C24 O2 Na1 122.17(16) . . ?
C22 C21 O2 104.0(3) . . ?
O2 C21 C22' 109.0(3) . . ?
C22 C21 H21A 110.9 . . ?
O2 C21 H21A 110.9 . . ?
C22 C21 H21B 110.9 . . ?
O2 C21 H21B 110.9 . . ?
H21A C21 H21B 109.0 . . ?
O2 C21 H21C 109.9 . . ?
C22' C21 H21C 109.9 . . ?
O2 C21 H21D 109.9 . . ?
C22' C21 H21D 109.9 . . ?
H21C C21 H21D 108.3 . . ?
O2 C24 C23' 107.2(3) . . ?
O2 C24 C23 106.3(3) . . ?
O2 C24 H24A 110.5 . . ?
C23 C24 H24A 110.5 . . ?
O2 C24 H24B 110.5 . . ?
C23 C24 H24B 110.5 . . ?
H24A C24 H24B 108.7 . . ?
O2 C24 H24C 110.3 . . ?
C23' C24 H24C 110.3 . . ?
O2 C24 H24D 110.3 . . ?
C23' C24 H24D 110.3 . . ?
H24C C24 H24D 108.5 . . ?
C21 C22 C23 109.0(4) . . ?
C21 C22 H22A 109.9 . . ?
C23 C22 H22A 109.9 . . ?
C21 C22 H22B 109.9 . . ?
C23 C22 H22B 109.9 . . ?
H22A C22 H22B 108.3 . . ?
C24 C23 C22 103.8(3) . . ?
C24 C23 H23A 111.0 . . ?
C22 C23 H23A 111.0 . . ?
C24 C23 H23B 111.0 . . ?
C22 C23 H23B 111.0 . . ?
H23A C23 H23B 109.0 . . ?
C21 C22' C23' 103.7(4) . . ?
C21 C22' H22C 111.0 . . ?
C23' C22' H22C 111.0 . . ?
C21 C22' H22D 111.0 . . ?
C23' C22' H22D 111.0 . . ?
H22C C22' H22D 109.0 . . ?
C24 C23' C22' 108.1(4) . . ?
C24 C23' H23C 110.1 . . ?
C22' C23' H23C 110.1 . . ?
C24 C23' H23D 110.1 . . ?
C22' C23' H23D 110.1 . . ?
H23C C23' H23D 108.4 . . ?
C51 O5 C54 107.0(2) . . ?
C51 O5 Na2 122.39(17) . . ?
C54 O5 Na2 130.51(14) . . ?
O5 C51 C52 109.8(2) . . ?
O5 C51 H51A 109.7 . . ?
C52 C51 H51A 109.7 . . ?
O5 C51 H51B 109.7 . . ?
C52 C51 H51B 109.7 . . ?
H51A C51 H51B 108.2 . . ?
C51 C52 C53 105.4(2) . . ?
C51 C52 H52A 110.7 . . ?
C53 C52 H52A 110.7 . . ?
C51 C52 H52B 110.7 . . ?
C53 C52 H52B 110.7 . . ?
H52A C52 H52B 108.8 . . ?
C54 C53 C52 104.0(2) . . ?
C54 C53 H53A 111.0 . . ?
C52 C53 H53A 111.0 . . ?
C54 C53 H53B 111.0 . . ?
C52 C53 H53B 111.0 . . ?
H53A C53 H53B 109.0 . . ?
O5 C54 C53 107.4(2) . . ?
O5 C54 H54A 110.2 . . ?
C53 C54 H54A 110.2 . . ?
O5 C54 H54B 110.2 . . ?
C53 C54 H54B 110.2 . . ?
H54A C54 H54B 108.5 . . ?
C64 O6 C61' 109.3(4) . . ?
C64 O6 C61 105.3(3) . . ?
C64 O6 Na2 122.47(16) . . ?
C61' O6 Na2 127.4(4) . . ?
C61 O6 Na2 123.1(3) . . ?
C64 C63 C62' 99.6(4) . . ?
C64 C63 C62 104.7(3) . . ?
C64 C63 H63A 110.8 . . ?
C62 C63 H63A 110.8 . . ?
C64 C63 H63B 110.8 . . ?
C62 C63 H63B 110.8 . . ?
H63A C63 H63B 108.9 . . ?
C64 C63 H63C 111.9 . . ?
C62' C63 H63C 111.9 . . ?
C64 C63 H63D 111.9 . . ?
C62' C63 H63D 111.9 . . ?
H63C C63 H63D 109.6 . . ?
O6 C64 C63 106.6(3) . . ?
O6 C64 H64A 110.4 . . ?
C63 C64 H64A 110.4 . . ?
O6 C64 H64B 110.4 . . ?
C63 C64 H64B 110.4 . . ?
H64A C64 H64B 108.6 . . ?
O6 C61 C62 102.8(4) . . ?
O6 C61 H61A 111.2 . . ?
C62 C61 H61A 111.2 . . ?
O6 C61 H61B 111.2 . . ?
C62 C61 H61B 111.2 . . ?
H61A C61 H61B 109.1 . . ?
C61 C62 C63 97.2(4) . . ?
C61 C62 H62A 112.3 . . ?
C63 C62 H62A 112.3 . . ?
C61 C62 H62B 112.3 . . ?
C63 C62 H62B 112.3 . . ?
H62A C62 H62B 109.9 . . ?
O6 C61' C62' 101.8(5) . . ?
O6 C61' H61C 111.4 . . ?
C62' C61' H61C 111.4 . . ?
O6 C61' H61D 111.4 . . ?
C62' C61' H61D 111.4 . . ?
H61C C61' H61D 109.3 . . ?
C61' C62' C63 99.1(5) . . ?
C61' C62' H62C 111.9 . . ?
C63 C62' H62C 111.9 . . ?
C61' C62' H62D 111.9 . . ?
C63 C62' H62D 111.9 . . ?
H62C C62' H62D 109.6 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Na1 O2 2.4099(18) . ?
Na1 O1 2.4463(17) . ?
Na1 N3 2.477(2) . ?
Na1 N1 2.5003(17) . ?
Na1 N7 2.5071(19) . ?
Na1 N5 2.5120(17) . ?
Na2 O6 2.4150(19) . ?
Na2 O5 2.4756(18) . ?
Na2 N2 2.5237(18) . ?
Na2 N4 2.528(2) . ?
Na2 N8 2.5311(18) 1_655 ?
Na2 N6 2.5800(18) 1_655 ?
N1 C101 1.336(3) . ?
N1 C113 1.348(3) . ?
N2 C102 1.338(3) . ?
N2 C114 1.347(2) . ?
N3 C35 1.337(3) . ?
N3 C31 1.343(3) . ?
N4 C45 1.342(3) . ?
N4 C41 1.343(3) . ?
N5 C201 1.335(2) . ?
N5 C213 1.350(3) . ?
N6 C202 1.333(3) . ?
N6 C214 1.355(2) . ?
N7 C71 1.339(3) . ?
N7 C75 1.347(3) . ?
N8 C85 1.345(3) . ?
N8 C81 1.345(3) . ?
C31 C32 1.396(3) . ?
C31 C113 1.481(3) . ?
C32 C33 1.377(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.371(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.361(4) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C41 C42 1.392(3) . ?
C41 C114 1.486(3) . ?
C42 C43 1.375(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.377(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.375(4) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C71 C72 1.399(3) . ?
C71 C213 1.487(3) . ?
C72 C73 1.379(3) . ?
C72 H72 0.9500 . ?
C73 C74 1.388(4) . ?
C73 H73 0.9500 . ?
C74 C75 1.373(4) . ?
C74 H74 0.9500 . ?
C75 H75 0.9500 . ?
C81 C82 1.399(3) . ?
C81 C214 1.490(3) . ?
C82 C83 1.384(3) . ?
C82 H82 0.9500 . ?
C83 C84 1.376(3) . ?
C83 H83 0.9500 . ?
C84 C85 1.380(3) . ?
C84 H84 0.9500 . ?
C85 H85 0.9500 . ?
C101 C111 1.424(3) . ?
C101 C102 1.464(3) . ?
C102 C103 1.418(3) . ?
C103 C112 1.415(3) . ?
C103 C104 1.434(3) . ?
C104 C105 1.431(3) . ?
C104 H104 0.9500 . ?
C105 C106 1.380(4) . ?
C105 H105 0.9500 . ?
C106 C107 1.420(4) . ?
C106 H106 0.9500 . ?
C107 C112 1.406(3) . ?
C107 C108 1.418(4) . ?
C108 C109 1.378(4) . ?
C108 H108 0.9500 . ?
C109 C110 1.421(3) . ?
C109 H109 0.9500 . ?
C110 C111 1.428(3) . ?
C110 H110 0.9500 . ?
C111 C112 1.409(3) . ?
C113 C114 1.430(3) . ?
C201 C211 1.423(3) . ?
C201 C202 1.466(3) . ?
C202 C203 1.429(3) . ?
C203 C212 1.413(3) . ?
C203 C204 1.437(3) . ?
C204 C205 1.427(3) . ?
C204 H204 0.9500 . ?
C205 C206 1.385(3) . ?
C205 H205 0.9500 . ?
C206 C207 1.419(3) . ?
C206 H206 0.9500 . ?
C207 C212 1.412(3) . ?
C207 C208 1.418(3) . ?
C208 C209 1.386(3) . ?
C208 H208 0.9500 . ?
C209 C210 1.419(3) . ?
C209 H209 0.9500 . ?
C210 C211 1.430(3) . ?
C210 H210 0.9500 . ?
C211 C212 1.416(3) . ?
C213 C214 1.421(3) . ?
O1 C14 1.418(3) . ?
O1 C11 1.434(3) . ?
C11 C12 1.514(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.512(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.516(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
O2 C21 1.426(3) . ?
O2 C24 1.426(3) . ?
C21 C22 1.423(5) . ?
C21 C22' 1.450(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 H21C 0.9900 . ?
C21 H21D 0.9900 . ?
C24 C23' 1.444(6) . ?
C24 C23 1.446(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 H24C 0.9900 . ?
C24 H24D 0.9900 . ?
C22 C23 1.483(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C22' C23' 1.494(7) . ?
C22' H22C 0.9900 . ?
C22' H22D 0.9900 . ?
C23' H23C 0.9900 . ?
C23' H23D 0.9900 . ?
O5 C51 1.406(3) . ?
O5 C54 1.430(3) . ?
C51 C52 1.470(4) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.504(4) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.485(3) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
O6 C64 1.374(3) . ?
O6 C61' 1.436(6) . ?
O6 C61 1.469(5) . ?
C63 C64 1.514(4) . ?
C63 C62' 1.515(7) . ?
C63 C62 1.523(6) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 H63C 0.9900 . ?
C63 H63D 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C61 C62 1.486(6) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C61' C62' 1.484(7) . ?
C61' H61C 0.9900 . ?
C61' H61D 0.9900 . ?
C62' H62C 0.9900 . ?
C62' H62D 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C35 N3 C31 C32 3.2(4) . . . . ?
Na1 N3 C31 C32 -152.52(18) . . . . ?
C35 N3 C31 C113 -177.7(2) . . . . ?
Na1 N3 C31 C113 26.5(2) . . . . ?
N3 C31 C32 C33 -3.8(4) . . . . ?
C113 C31 C32 C33 177.2(2) . . . . ?
C31 C32 C33 C34 0.2(5) . . . . ?
C32 C33 C34 C35 3.7(6) . . . . ?
C31 N3 C35 C34 1.0(5) . . . . ?
Na1 N3 C35 C34 155.0(3) . . . . ?
C33 C34 C35 N3 -4.4(6) . . . . ?
C45 N4 C41 C42 2.7(3) . . . . ?
Na2 N4 C41 C42 -164.62(17) . . . . ?
C45 N4 C41 C114 176.6(2) . . . . ?
Na2 N4 C41 C114 9.4(2) . . . . ?
N4 C41 C42 C43 -1.8(3) . . . . ?
C114 C41 C42 C43 -175.5(2) . . . . ?
C41 C42 C43 C44 0.0(4) . . . . ?
C42 C43 C44 C45 0.8(4) . . . . ?
C41 N4 C45 C44 -1.9(4) . . . . ?
Na2 N4 C45 C44 163.88(19) . . . . ?
C43 C44 C45 N4 0.2(4) . . . . ?
C75 N7 C71 C72 1.9(3) . . . . ?
Na1 N7 C71 C72 -142.95(17) . . . . ?
C75 N7 C71 C213 179.2(2) . . . . ?
Na1 N7 C71 C213 34.3(2) . . . . ?
N7 C71 C72 C73 -2.1(3) . . . . ?
C213 C71 C72 C73 -179.2(2) . . . . ?
C71 C72 C73 C74 0.6(4) . . . . ?
C72 C73 C74 C75 1.1(4) . . . . ?
C71 N7 C75 C74 -0.2(4) . . . . ?
Na1 N7 C75 C74 143.0(2) . . . . ?
C73 C74 C75 N7 -1.3(4) . . . . ?
C85 N8 C81 C82 0.6(3) . . . . ?
Na2 N8 C81 C82 -168.41(16) 1_455 . . . ?
C85 N8 C81 C214 178.02(18) . . . . ?
Na2 N8 C81 C214 9.0(2) 1_455 . . . ?
N8 C81 C82 C83 -1.4(3) . . . . ?
C214 C81 C82 C83 -178.6(2) . . . . ?
C81 C82 C83 C84 1.4(4) . . . . ?
C82 C83 C84 C85 -0.8(4) . . . . ?
C81 N8 C85 C84 0.0(3) . . . . ?
Na2 N8 C85 C84 168.40(17) 1_455 . . . ?
C83 C84 C85 N8 0.1(3) . . . . ?
C113 N1 C101 C111 -176.2(2) . . . . ?
Na1 N1 C101 C111 -23.4(3) . . . . ?
C113 N1 C101 C102 2.0(3) . . . . ?
Na1 N1 C101 C102 154.79(15) . . . . ?
C114 N2 C102 C103 173.3(2) . . . . ?
Na2 N2 C102 C103 -45.5(3) . . . . ?
C114 N2 C102 C101 -1.2(3) . . . . ?
Na2 N2 C102 C101 140.09(15) . . . . ?
N1 C101 C102 N2 -3.0(3) . . . . ?
C111 C101 C102 N2 175.51(18) . . . . ?
N1 C101 C102 C103 -178.51(19) . . . . ?
C111 C101 C102 C103 0.0(2) . . . . ?
N2 C102 C103 C112 -174.2(2) . . . . ?
C101 C102 C103 C112 0.8(2) . . . . ?
N2 C102 C103 C104 3.1(4) . . . . ?
C101 C102 C103 C104 178.1(2) . . . . ?
C112 C103 C104 C105 0.7(3) . . . . ?
C102 C103 C104 C105 -176.3(3) . . . . ?
C103 C104 C105 C106 -2.0(4) . . . . ?
C104 C105 C106 C107 2.4(5) . . . . ?
C105 C106 C107 C112 -1.4(4) . . . . ?
C105 C106 C107 C108 177.7(3) . . . . ?
C112 C107 C108 C109 0.3(4) . . . . ?
C106 C107 C108 C109 -178.8(3) . . . . ?
C107 C108 C109 C110 -1.3(5) . . . . ?
C108 C109 C110 C111 1.6(4) . . . . ?
N1 C101 C111 C112 177.5(2) . . . . ?
C102 C101 C111 C112 -0.8(2) . . . . ?
N1 C101 C111 C110 -0.2(4) . . . . ?
C102 C101 C111 C110 -178.5(2) . . . . ?
C109 C110 C111 C112 -1.0(3) . . . . ?
C109 C110 C111 C101 176.4(2) . . . . ?
C108 C107 C112 C111 0.2(4) . . . . ?
C106 C107 C112 C111 179.4(2) . . . . ?
C108 C107 C112 C103 -179.1(2) . . . . ?
C106 C107 C112 C103 0.1(4) . . . . ?
C101 C111 C112 C107 -178.0(2) . . . . ?
C110 C111 C112 C107 0.2(3) . . . . ?
C101 C111 C112 C103 1.4(3) . . . . ?
C110 C111 C112 C103 179.5(2) . . . . ?
C102 C103 C112 C107 178.0(2) . . . . ?
C104 C103 C112 C107 0.2(3) . . . . ?
C102 C103 C112 C111 -1.4(3) . . . . ?
C104 C103 C112 C111 -179.2(2) . . . . ?
C101 N1 C113 C114 2.9(3) . . . . ?
Na1 N1 C113 C114 -152.45(16) . . . . ?
C101 N1 C113 C31 -176.90(18) . . . . ?
Na1 N1 C113 C31 27.8(2) . . . . ?
N3 C31 C113 N1 -37.5(3) . . . . ?
C32 C31 C113 N1 141.5(2) . . . . ?
N3 C31 C113 C114 142.7(2) . . . . ?
C32 C31 C113 C114 -38.3(3) . . . . ?
C102 N2 C114 C113 6.0(3) . . . . ?
Na2 N2 C114 C113 -139.85(17) . . . . ?
C102 N2 C114 C41 -167.03(17) . . . . ?
Na2 N2 C114 C41 47.1(2) . . . . ?
N1 C113 C114 N2 -7.3(3) . . . . ?
C31 C113 C114 N2 172.44(19) . . . . ?
N1 C113 C114 C41 165.12(19) . . . . ?
C31 C113 C114 C41 -15.1(3) . . . . ?
N4 C41 C114 N2 -39.5(3) . . . . ?
C42 C41 C114 N2 134.5(2) . . . . ?
N4 C41 C114 C113 147.5(2) . . . . ?
C42 C41 C114 C113 -38.5(3) . . . . ?
C213 N5 C201 C211 178.8(2) . . . . ?
Na1 N5 C201 C211 -23.3(3) . . . . ?
C213 N5 C201 C202 0.6(3) . . . . ?
Na1 N5 C201 C202 158.43(14) . . . . ?
C214 N6 C202 C203 177.8(2) . . . . ?
Na2 N6 C202 C203 -40.7(3) 1_455 . . . ?
C214 N6 C202 C201 -1.0(3) . . . . ?
Na2 N6 C202 C201 140.49(15) 1_455 . . . ?
N5 C201 C202 N6 -1.6(3) . . . . ?
C211 C201 C202 N6 179.83(18) . . . . ?
N5 C201 C202 C203 179.40(18) . . . . ?
C211 C201 C202 C203 0.8(2) . . . . ?
N6 C202 C203 C212 -179.0(2) . . . . ?
C201 C202 C203 C212 0.0(2) . . . . ?
N6 C202 C203 C204 -0.7(4) . . . . ?
C201 C202 C203 C204 178.3(2) . . . . ?
C212 C203 C204 C205 2.0(3) . . . . ?
C202 C203 C204 C205 -176.1(2) . . . . ?
C203 C204 C205 C206 -2.1(3) . . . . ?
C204 C205 C206 C207 0.4(4) . . . . ?
C205 C206 C207 C212 1.3(3) . . . . ?
C205 C206 C207 C208 -178.7(2) . . . . ?
C212 C207 C208 C209 0.7(3) . . . . ?
C206 C207 C208 C209 -179.2(2) . . . . ?
C207 C208 C209 C210 0.8(3) . . . . ?
C208 C209 C210 C211 -0.8(3) . . . . ?
N5 C201 C211 C212 -179.6(2) . . . . ?
C202 C201 C211 C212 -1.2(2) . . . . ?
N5 C201 C211 C210 0.0(4) . . . . ?
C202 C201 C211 C210 178.5(2) . . . . ?
C209 C210 C211 C212 -0.8(3) . . . . ?
C209 C210 C211 C201 179.6(2) . . . . ?
C208 C207 C212 C203 178.71(18) . . . . ?
C206 C207 C212 C203 -1.3(3) . . . . ?
C208 C207 C212 C211 -2.4(3) . . . . ?
C206 C207 C212 C211 177.56(18) . . . . ?
C202 C203 C212 C207 178.26(18) . . . . ?
C204 C203 C212 C207 -0.4(3) . . . . ?
C202 C203 C212 C211 -0.7(2) . . . . ?
C204 C203 C212 C211 -179.35(19) . . . . ?
C201 C211 C212 C207 -177.79(18) . . . . ?
C210 C211 C212 C207 2.5(3) . . . . ?
C201 C211 C212 C203 1.2(2) . . . . ?
C210 C211 C212 C203 -178.51(18) . . . . ?
C201 N5 C213 C214 2.8(3) . . . . ?
Na1 N5 C213 C214 -156.88(15) . . . . ?
C201 N5 C213 C71 -173.87(17) . . . . ?
Na1 N5 C213 C71 26.4(2) . . . . ?
N7 C71 C213 N5 -42.0(3) . . . . ?
C72 C71 C213 N5 135.3(2) . . . . ?
N7 C71 C213 C214 141.4(2) . . . . ?
C72 C71 C213 C214 -41.3(3) . . . . ?
C202 N6 C214 C213 4.4(3) . . . . ?
Na2 N6 C214 C213 -140.39(16) 1_455 . . . ?
C202 N6 C214 C81 -172.40(18) . . . . ?
Na2 N6 C214 C81 42.8(2) 1_455 . . . ?
N5 C213 C214 N6 -5.6(3) . . . . ?
C71 C213 C214 N6 170.78(19) . . . . ?
N5 C213 C214 C81 170.88(18) . . . . ?
C71 C213 C214 C81 -12.8(3) . . . . ?
N8 C81 C214 N6 -36.0(3) . . . . ?
C82 C81 C214 N6 141.4(2) . . . . ?
N8 C81 C214 C213 147.29(19) . . . . ?
C82 C81 C214 C213 -35.3(3) . . . . ?
C14 O1 C11 C12 -36.0(3) . . . . ?
Na1 O1 C11 C12 112.35(19) . . . . ?
O1 C11 C12 C13 28.4(3) . . . . ?
C11 C12 C13 C14 -10.6(3) . . . . ?
C11 O1 C14 C13 29.2(3) . . . . ?
Na1 O1 C14 C13 -119.74(19) . . . . ?
C12 C13 C14 O1 -10.8(3) . . . . ?
C24 O2 C21 C22 31.1(4) . . . . ?
Na1 O2 C21 C22 -120.6(3) . . . . ?
C24 O2 C21 C22' -23.8(5) . . . . ?
Na1 O2 C21 C22' -175.5(4) . . . . ?
C21 O2 C24 C23' 19.7(7) . . . . ?
Na1 O2 C24 C23' 172.1(6) . . . . ?
C21 O2 C24 C23 -31.4(4) . . . . ?
Na1 O2 C24 C23 121.0(3) . . . . ?
O2 C21 C22 C23 -19.3(6) . . . . ?
O2 C24 C23 C22 18.4(5) . . . . ?
C21 C22 C23 C24 0.7(6) . . . . ?
O2 C21 C22' C23' 17.7(9) . . . . ?
O2 C24 C23' C22' -8.7(11) . . . . ?
C21 C22' C23' C24 -5.4(11) . . . . ?
C54 O5 C51 C52 -16.8(4) . . . . ?
Na2 O5 C51 C52 159.8(2) . . . . ?
O5 C51 C52 C53 1.5(4) . . . . ?
C51 C52 C53 C54 13.5(4) . . . . ?
C51 O5 C54 C53 25.5(3) . . . . ?
Na2 O5 C54 C53 -150.61(17) . . . . ?
C52 C53 C54 O5 -24.0(3) . . . . ?
C61' O6 C64 C63 -1.4(6) . . . . ?
C61 O6 C64 C63 21.0(5) . . . . ?
Na2 O6 C64 C63 168.7(2) . . . . ?
C62' C63 C64 O6 -27.4(5) . . . . ?
C62 C63 C64 O6 8.9(5) . . . . ?
C64 O6 C61 C62 -44.4(6) . . . . ?
Na2 O6 C61 C62 168.1(4) . . . . ?
O6 C61 C62 C63 46.7(6) . . . . ?
C64 C63 C62 C61 -33.9(6) . . . . ?
C64 O6 C61' C62' 30.5(8) . . . . ?
Na2 O6 C61' C62' -139.0(5) . . . . ?
O6 C61' C62' C63 -46.1(8) . . . . ?
C64 C63 C62' C61' 44.2(7) . . . . ?
