#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:07:39 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/59/7715965.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_7715965
loop_
_publ_author_name
'Dunatov, Marko'
'Zhao, Zhibo'
'Žilić, Dijana'
'Androš Dubraja, Lidija'
_publ_section_title
;
 A homochiral tartrate-bridged dinuclear chromium(III) complex anion with
 a resonance-assisted hydrogen bond for proton conduction.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9315
_journal_page_last               9322
_journal_paper_doi               10.1039/d4dt00783b
_journal_volume                  53
_journal_year                    2024
_chemical_absolute_configuration syn
_chemical_formula_moiety         '(C56  H21  Cr2  N4  O24), 9(H2O), (Na)'
_chemical_formula_sum            'C28 H39 Cr2 N4 Na O21'
_chemical_formula_weight         894.62
_chemical_name_common            'sodium L-tartrate-bipyridine-chromium(III)'
_chemical_name_systematic        'sodium L-tartrate-bipyridine-chromium(III)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           3
_space_group_name_Hall           'P 2y'
_space_group_name_H-M_alt        'P 1 2 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2024-05-05 deposited with the CCDC.	2024-05-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.661(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.0907(6)
_cell_length_b                   8.6541(2)
_cell_length_c                   22.8011(5)
_cell_measurement_reflns_used    11909
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.7440
_cell_measurement_theta_min      3.4900
_cell_volume                     3894.02(18)
_computing_cell_refinement       'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Mercury (2020)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SIR-2019 (Burla, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0807
_diffrn_reflns_av_unetI/netI     0.0873
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            35728
_diffrn_reflns_point_group_measured_fraction_full 0.936
_diffrn_reflns_point_group_measured_fraction_max 0.888
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.644
_diffrn_reflns_theta_min         3.547
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.481
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.101a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_description       stick
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.010
_refine_diff_density_max         2.494
_refine_diff_density_min         -1.006
_refine_diff_density_rms         0.174
_refine_ls_abs_structure_details
;
 Flack x determined using 4138 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.006(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1034
_refine_ls_number_reflns         15014
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.173
_refine_ls_R_factor_all          0.1080
_refine_ls_R_factor_gt           0.0967
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2704
_refine_ls_wR_factor_ref         0.2857
_reflns_Friedel_coverage         0.695
_reflns_Friedel_fraction_full    0.862
_reflns_Friedel_fraction_max     0.781
_reflns_number_gt                12819
_reflns_number_total             15014
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00783b2.cif
_cod_data_source_block           shelx_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7715963--7715965.cif.'
_cod_original_sg_symbol_H-M      'P 2'
_cod_database_code               7715965
_shelx_shelxl_version_number     2017/1
_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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.265
_oxdiff_exptl_absorpt_empirical_full_max 4.460
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
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
C1 C 0.3445(5) -0.0973(12) 0.2487(4) 0.0360(19) Uani 1 1 d . . . . .
H1 H 0.350870 -0.123741 0.210685 0.043 Uiso 1 1 calc R U . . .
C2 C 0.3868(5) -0.1597(12) 0.3050(4) 0.038(2) Uani 1 1 d . . . . .
H2 H 0.421988 -0.228728 0.305323 0.046 Uiso 1 1 calc R U . . .
C3 C 0.3782(5) -0.1227(13) 0.3595(4) 0.039(2) Uani 1 1 d . . . . .
H3 H 0.407377 -0.164565 0.398099 0.047 Uiso 1 1 calc R U . . .
C4 C 0.3273(5) -0.0249(13) 0.3582(4) 0.038(2) Uani 1 1 d . . . . .
H4 H 0.320600 0.002403 0.395952 0.046 Uiso 1 1 calc R U . . .
C5 C 0.2852(4) 0.0346(12) 0.3015(4) 0.0325(18) Uani 1 1 d . . . . .
C6 C 0.2283(5) 0.1458(11) 0.2944(4) 0.0315(18) Uani 1 1 d . . . . .
C7 C 0.2056(5) 0.1855(14) 0.3421(4) 0.042(2) Uani 1 1 d . . . . .
H7 H 0.227458 0.145580 0.383144 0.050 Uiso 1 1 calc R U . . .
C8 C 0.1500(6) 0.2853(14) 0.3296(5) 0.044(2) Uani 1 1 d . . . . .
H8 H 0.133983 0.314408 0.362066 0.053 Uiso 1 1 calc R U . . .
C9 C 0.1188(6) 0.3406(15) 0.2695(5) 0.046(2) Uani 1 1 d . . . . .
H9 H 0.081142 0.408722 0.259761 0.055 Uiso 1 1 calc R U . . .
C10 C 0.1435(5) 0.2946(13) 0.2241(4) 0.0372(19) Uani 1 1 d . . . . .
H10 H 0.122050 0.332548 0.182680 0.045 Uiso 1 1 calc R U . . .
C11 C 0.3429(5) 0.3263(17) -0.0534(5) 0.049(3) Uani 1 1 d . . . . .
H11 H 0.352758 0.340026 -0.009751 0.059 Uiso 1 1 calc R U . . .
C12 C 0.3825(6) 0.3998(18) -0.0819(5) 0.052(3) Uani 1 1 d . . . . .
H12 H 0.419266 0.463916 -0.058483 0.062 Uiso 1 1 calc R U . . .
C13 C 0.3672(6) 0.3777(19) -0.1448(6) 0.058(3) Uani 1 1 d . . . . .
H13 H 0.394440 0.426364 -0.164908 0.069 Uiso 1 1 calc R U . . .
C14 C 0.3148(6) 0.2892(18) -0.1791(5) 0.053(3) Uani 1 1 d . . . . .
H14 H 0.303931 0.276925 -0.222996 0.064 Uiso 1 1 calc R U . . .
C15 C 0.2770(5) 0.2159(15) -0.1475(4) 0.044(2) Uani 1 1 d . . . . .
C16 C 0.2195(5) 0.1066(15) -0.1794(4) 0.040(2) Uani 1 1 d . . . . .
C17 C 0.1961(7) 0.0751(16) -0.2423(5) 0.051(3) Uani 1 1 d . . . . .
H17 H 0.216719 0.120997 -0.268910 0.061 Uiso 1 1 calc R U . . .
C18 C 0.1408(6) -0.0268(16) -0.2667(5) 0.051(3) Uani 1 1 d . . . . .
H18 H 0.122519 -0.048743 -0.310321 0.062 Uiso 1 1 calc R U . . .
C19 C 0.1151(7) -0.0912(17) -0.2272(5) 0.052(3) Uani 1 1 d . . . . .
H19 H 0.078719 -0.162417 -0.242655 0.062 Uiso 1 1 calc R U . . .
C20 C 0.1405(6) -0.0563(13) -0.1638(4) 0.043(2) Uani 1 1 d . . . . .
H20 H 0.120773 -0.103387 -0.136654 0.052 Uiso 1 1 calc R U . . .
C21 C 0.4035(5) 0.3413(12) 0.4478(4) 0.0373(19) Uani 1 1 d . . . . .
H21 H 0.417132 0.310484 0.490417 0.045 Uiso 1 1 calc R U . . .
C22 C 0.4373(6) 0.2835(14) 0.4127(5) 0.045(2) Uani 1 1 d . . . . .
H22 H 0.473390 0.212105 0.429595 0.055 Uiso 1 1 calc R U . . .
C23 C 0.4178(5) 0.3317(13) 0.3509(5) 0.040(2) Uani 1 1 d . . . . .
H23 H 0.441883 0.295872 0.325288 0.048 Uiso 1 1 calc R U . . .
C24 C 0.3638(5) 0.4309(12) 0.3261(4) 0.037(2) Uani 1 1 d . . . . .
H24 H 0.350127 0.463184 0.283590 0.044 Uiso 1 1 calc R U . . .
C25 C 0.3300(4) 0.4826(11) 0.3644(4) 0.0307(17) Uani 1 1 d . . . . .
C26 C 0.2715(4) 0.5862(10) 0.3437(4) 0.0296(17) Uani 1 1 d . . . . .
C27 C 0.2373(5) 0.6258(13) 0.2811(4) 0.0376(19) Uani 1 1 d . . . . .
H27 H 0.251595 0.585304 0.249066 0.045 Uiso 1 1 calc R U . . .
C28 C 0.1826(5) 0.7244(13) 0.2664(4) 0.040(2) Uani 1 1 d . . . . .
H28 H 0.159024 0.752529 0.223976 0.048 Uiso 1 1 calc R U . . .
C29 C 0.1624(5) 0.7816(12) 0.3128(4) 0.037(2) Uani 1 1 d . . . . .
H29 H 0.124816 0.849954 0.303130 0.044 Uiso 1 1 calc R U . . .
C30 C 0.1979(5) 0.7377(13) 0.3749(4) 0.0363(19) Uani 1 1 d . . . . .
H30 H 0.184383 0.778040 0.407426 0.044 Uiso 1 1 calc R U . . .
C31 C 0.3718(8) 0.912(2) 0.7505(8) 0.069(4) Uani 1 1 d . . . . .
H31 H 0.377125 0.931709 0.711531 0.083 Uiso 1 1 calc R U . . .
C32 C 0.4105(10) 0.993(3) 0.8017(9) 0.089(6) Uani 1 1 d . . . . .
H32 H 0.441009 1.070811 0.798474 0.107 Uiso 1 1 calc R U . . .
C33 C 0.4040(9) 0.960(3) 0.8586(9) 0.089(6) Uani 1 1 d . . . . .
H33 H 0.432056 1.010366 0.895600 0.107 Uiso 1 1 calc R U . . .
C34 C 0.3566(8) 0.852(2) 0.8621(7) 0.071(5) Uani 1 1 d . . . . .
H34 H 0.351104 0.828806 0.900740 0.085 Uiso 1 1 calc R U . . .
C35 C 0.3183(6) 0.7800(17) 0.8077(5) 0.051(3) Uani 1 1 d . . . . .
C36 C 0.2607(7) 0.6749(15) 0.8034(5) 0.050(3) Uani 1 1 d . . . . .
C37 C 0.2391(7) 0.6453(18) 0.8534(5) 0.058(3) Uani 1 1 d . . . . .
H37 H 0.262335 0.687647 0.893761 0.070 Uiso 1 1 calc R U . . .
C38 C 0.1837(9) 0.5539(18) 0.8425(6) 0.067(4) Uani 1 1 d . . . . .
H38 H 0.168314 0.533058 0.876227 0.081 Uiso 1 1 calc R U . . .
C39 C 0.1491(8) 0.4907(18) 0.7851(7) 0.062(3) Uani 1 1 d . . . . .
H39 H 0.109754 0.429010 0.777649 0.074 Uiso 1 1 calc R U . . .
C40 C 0.1756(7) 0.5231(19) 0.7374(5) 0.058(3) Uani 1 1 d . . . . .
H40 H 0.154491 0.478611 0.697047 0.070 Uiso 1 1 calc R U . . .
C41 C 0.1726(5) -0.1509(12) 0.1063(4) 0.0349(19) Uani 1 1 d . . . . .
C42 C 0.2354(5) -0.1321(12) 0.0879(4) 0.0338(18) Uani 1 1 d . . . . .
H42 H 0.267689 -0.216394 0.109346 0.041 Uiso 1 1 calc R U . . .
C43 C 0.2180(5) -0.1540(12) 0.0178(4) 0.037(2) Uani 1 1 d . . . . .
H43 H 0.191050 -0.251274 0.005065 0.045 Uiso 1 1 calc R U . . .
C44 C 0.2824(6) -0.1725(13) 0.0040(4) 0.041(2) Uani 1 1 d . . . . .
C45 C 0.2860(5) 0.4013(11) 0.1502(4) 0.0344(18) Uani 1 1 d . . . . .
C46 C 0.2184(5) 0.3823(11) 0.0949(4) 0.0311(17) Uani 1 1 d . . . . .
H46 H 0.191868 0.480131 0.090473 0.037 Uiso 1 1 calc R U . . .
C47 C 0.2343(5) 0.3587(11) 0.0350(4) 0.0321(18) Uani 1 1 d . . . . .
H47 H 0.265334 0.444211 0.032874 0.038 Uiso 1 1 calc R U . . .
C48 C 0.1695(5) 0.3726(12) -0.0232(4) 0.0346(19) Uani 1 1 d . . . . .
C49 C 0.1855(5) 0.4266(14) 0.4862(4) 0.043(2) Uani 1 1 d . . . . .
C50 C 0.1845(5) 0.5928(15) 0.5091(4) 0.043(2) Uani 1 1 d . . . . .
H50 H 0.148799 0.650604 0.475406 0.052 Uiso 1 1 calc R U . . .
C51 C 0.1662(6) 0.5997(16) 0.5688(5) 0.047(2) Uani 1 1 d . . . . .
H51 H 0.121131 0.548689 0.559506 0.056 Uiso 1 1 calc R U . . .
C52 C 0.1594(6) 0.7691(16) 0.5847(5) 0.052(3) Uani 1 1 d . . . . .
C53 C 0.4167(5) 0.7104(15) 0.5559(4) 0.043(2) Uani 1 1 d . . . . .
C54 C 0.4104(5) 0.5710(14) 0.5942(4) 0.042(2) Uani 1 1 d . . . . .
H54 H 0.455384 0.518161 0.611114 0.050 Uiso 1 1 calc R U . . .
C55 C 0.3912(5) 0.6284(15) 0.6494(4) 0.041(2) Uani 1 1 d . . . . .
H55 H 0.426524 0.704471 0.673396 0.049 Uiso 1 1 calc R U . . .
C56 C 0.3906(7) 0.4975(17) 0.6949(5) 0.054(3) Uani 1 1 d . . . . .
N1 N 0.2945(4) 0.0008(9) 0.2477(3) 0.0303(15) Uani 1 1 d . . . . .
N2 N 0.1969(4) 0.1982(10) 0.2353(3) 0.0316(15) Uani 1 1 d . . . . .
N3 N 0.2906(4) 0.2357(12) -0.0863(4) 0.0404(19) Uani 1 1 d . . . . .
N4 N 0.1914(4) 0.0411(11) -0.1403(3) 0.0390(17) Uani 1 1 d . . . . .
N5 N 0.3512(4) 0.4409(10) 0.4257(3) 0.0331(16) Uani 1 1 d . . . . .
N6 N 0.2501(4) 0.6406(9) 0.3893(3) 0.0297(15) Uani 1 1 d . . . . .
N7 N 0.3259(5) 0.8048(14) 0.7528(4) 0.052(2) Uani 1 1 d . . . . .
N8 N 0.2284(5) 0.6124(14) 0.7472(4) 0.046(2) Uani 1 1 d . . . . .
O1 O 0.1639(4) -0.0451(8) 0.1436(3) 0.0344(13) Uani 1 1 d . . . . .
O2 O 0.1358(4) -0.2623(9) 0.0897(3) 0.0442(16) Uani 1 1 d . . . . .
O3 O 0.2685(3) 0.0105(8) 0.1102(3) 0.0338(13) Uani 1 1 d D . . . .
O4 O 0.1789(4) -0.0308(9) -0.0176(3) 0.0380(15) Uani 1 1 d . . . . .
O5 O 0.2994(4) -0.0555(9) -0.0234(3) 0.0399(15) Uani 1 1 d . . . . .
O6 O 0.3166(5) -0.2931(9) 0.0169(4) 0.0492(19) Uani 1 1 d . . . . .
O7 O 0.3028(3) 0.2818(8) 0.1870(3) 0.0337(13) Uani 1 1 d . . . . .
O8 O 0.3171(4) 0.5206(10) 0.1602(3) 0.0495(19) Uani 1 1 d . . . . .
O9 O 0.1803(3) 0.2627(8) 0.1049(3) 0.0335(13) Uani 1 1 d . . . . .
O10 O 0.2680(3) 0.2182(8) 0.0345(3) 0.0331(13) Uani 1 1 d D . . . .
O11 O 0.1613(3) 0.2706(9) -0.0657(3) 0.0373(14) Uani 1 1 d . . . . .
O12 O 0.1311(4) 0.4832(10) -0.0287(3) 0.0458(18) Uani 1 1 d . . . . .
O13 O 0.2349(4) 0.3887(9) 0.4695(3) 0.0397(15) Uani 1 1 d . . . . .
O14 O 0.1376(4) 0.3414(13) 0.4815(4) 0.056(2) Uani 1 1 d . . . . .
O15 O 0.2476(3) 0.6660(10) 0.5186(3) 0.0397(15) Uani 1 1 d D . . . .
O16 O 0.2138(4) 0.5210(11) 0.6185(3) 0.0473(18) Uani 1 1 d . . . . .
O17 O 0.2038(4) 0.8162(11) 0.6366(4) 0.0509(19) Uani 1 1 d . . . . .
O18 O 0.1140(6) 0.8478(15) 0.5496(5) 0.073(3) Uani 1 1 d . . . . .
O19 O 0.3717(3) 0.7197(9) 0.5002(3) 0.0367(14) Uani 1 1 d . . . . .
O20 O 0.4611(4) 0.8085(12) 0.5781(3) 0.0511(19) Uani 1 1 d . . . . .
O21 O 0.3620(4) 0.4650(9) 0.5567(3) 0.0390(15) Uani 1 1 d . . . . .
O22 O 0.3275(4) 0.7077(10) 0.6283(3) 0.0421(16) Uani 1 1 d D . . . .
O23 O 0.3409(4) 0.4985(12) 0.7140(3) 0.053(2) Uani 1 1 d . . . . .
O24 O 0.4403(6) 0.4117(16) 0.7139(4) 0.079(4) Uani 1 1 d . . . . .
Cr1 Cr 0.23285(7) 0.11932(18) 0.16800(6) 0.0296(3) Uani 1 1 d . . . . .
Cr2 Cr 0.23106(7) 0.1101(2) -0.04727(6) 0.0336(3) Uani 1 1 d . . . . .
Cr3 Cr 0.30311(7) 0.55248(19) 0.47943(6) 0.0318(3) Uani 1 1 d . . . . .
Cr4 Cr 0.27206(9) 0.6585(2) 0.68074(7) 0.0428(4) Uani 1 1 d . . . . .
Na1 Na 0.0162(6) 0.4993(13) -0.1072(4) 0.111(3) Uani 1 1 d . . . . .
Na2 Na 0.3453(5) 0.1867(12) 0.5948(4) 0.101(2) Uani 1 1 d . . . . .
O25 O 0.500000 0.0041(16) 0.500000 0.063(3) Uani 1 2 d S T P . .
O26 O 0.1576(7) 0.0308(15) 0.4625(5) 0.077(3) Uani 1 1 d . . . . .
O28 O 0.5596(8) 0.1581(16) 0.7850(7) 0.088(4) Uani 1 1 d . . . . .
O29 O 0.0495(6) 0.367(3) 0.0581(6) 0.133(9) Uani 1 1 d . . . . .
O30 O 0.2969(8) 0.0139(15) 0.4913(5) 0.091(4) Uani 1 1 d . . . . .
O31 O -0.0053(6) 0.670(2) -0.2004(7) 0.093(4) Uani 1 1 d . . . . .
O32 O -0.0384(6) -0.0406(16) -0.1657(6) 0.080(3) Uani 1 1 d . . . . .
O33 O 0.2356(10) 0.2224(18) 0.6373(7) 0.106(5) Uani 1 1 d . . . . .
O34 O 0.0308(6) 0.263(2) -0.1605(6) 0.100(5) Uani 1 1 d . . . . .
O35 O -0.0146(9) -0.367(4) -0.3251(7) 0.169(13) Uani 1 1 d . . . . .
O36 O 0.5504(7) 0.587(2) 0.7774(10) 0.123(6) Uani 1 1 d . . . . .
O37 O 0.5348(9) 0.273(3) 0.8982(8) 0.122(6) Uani 1 1 d . . . . .
O38 O -0.0365(14) -0.020(3) -0.3629(10) 0.165(10) Uani 1 1 d . . . . .
O39 O 0.500000 0.740(3) 1.000000 0.130(10) Uani 1 2 d S T P . .
O40 O 0.0574(4) 0.6285(11) 0.0028(4) 0.0506(18) Uani 1 1 d . . . . .
O41 O 0.5658(13) -0.128(3) 0.8454(13) 0.079(6) Uani 0.5 1 d . . P . .
O42 O 0.5622(8) 0.018(3) 0.9707(11) 0.150(9) Uani 1 1 d . . . . .
O43 O 0.5602(11) 0.563(4) 0.9283(13) 0.179(12) Uani 1 1 d . . . . .
O44 O 0.109(2) 1.147(4) 0.5868(16) 0.36(4) Uani 1 1 d . . . . .
O45 O 0.0226(16) 0.241(4) 0.690(4) 0.23(4) Uani 0.5 1 d . . P . .
O27 O 0.4680(6) 0.0520(15) 0.6688(5) 0.073(3) Uani 1 1 d . . . . .
H3O H 0.254(9) 0.088(14) 0.057(4) 0.109 Uiso 1 1 d D U . . .
H22O H 0.271(5) 0.70(3) 0.580(4) 0.109 Uiso 1 1 d D U . . .
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'
O O 0.0492 0.0322 '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'
Cr Cr -0.1635 2.4439 '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
N1 C1 C2 120.2(9) . . ?
N1 C1 H1 119.9 . . ?
C2 C1 H1 119.9 . . ?
C3 C2 C1 120.3(10) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 119.2(8) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C5 119.6(10) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 121.4(9) . . ?
N1 C5 C6 114.2(7) . . ?
C4 C5 C6 124.4(8) . . ?
N2 C6 C7 121.2(9) . . ?
N2 C6 C5 114.6(7) . . ?
C7 C6 C5 124.1(8) . . ?
C6 C7 C8 119.4(9) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
C9 C8 C7 119.2(10) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C10 C9 C8 118.3(11) . . ?
C10 C9 H9 120.9 . . ?
C8 C9 H9 120.9 . . ?
N2 C10 C9 123.3(9) . . ?
N2 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?
N3 C11 C12 121.3(10) . . ?
N3 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C13 C12 C11 118.1(12) . . ?
C13 C12 H12 120.9 . . ?
C11 C12 H12 120.9 . . ?
C14 C13 C12 122.0(12) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C13 C14 C15 117.3(11) . . ?
C13 C14 H14 121.3 . . ?
C15 C14 H14 121.3 . . ?
N3 C15 C14 121.9(11) . . ?
N3 C15 C16 115.2(9) . . ?
C14 C15 C16 122.9(9) . . ?
N4 C16 C17 121.6(11) . . ?
N4 C16 C15 114.2(7) . . ?
C17 C16 C15 124.2(10) . . ?
C16 C17 C18 118.8(11) . . ?
C16 C17 H17 120.6 . . ?
C18 C17 H17 120.6 . . ?
C19 C18 C17 118.2(9) . . ?
C19 C18 H18 120.9 . . ?
C17 C18 H18 120.9 . . ?
C18 C19 C20 121.1(13) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
N4 C20 C19 121.4(12) . . ?
N4 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C22 C21 N5 123.4(9) . . ?
C22 C21 H21 118.3 . . ?
N5 C21 H21 118.3 . . ?
C21 C22 C23 117.7(10) . . ?
C21 C22 H22 121.2 . . ?
C23 C22 H22 121.2 . . ?
C24 C23 C22 120.7(10) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 118.5(9) . . ?
C23 C24 H24 120.7 . . ?
C25 C24 H24 120.7 . . ?
N5 C25 C24 120.6(9) . . ?
N5 C25 C26 115.5(8) . . ?
C24 C25 C26 123.9(8) . . ?
N6 C26 C27 120.5(8) . . ?
N6 C26 C25 115.8(7) . . ?
C27 C26 C25 123.7(8) . . ?
C28 C27 C26 119.2(9) . . ?
C28 C27 H27 120.4 . . ?
C26 C27 H27 120.4 . . ?
C29 C28 C27 120.0(8) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 118.9(9) . . ?
C28 C29 H29 120.6 . . ?
C30 C29 H29 120.6 . . ?
N6 C30 C29 121.5(9) . . ?
N6 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
N7 C31 C32 122.8(17) . . ?
N7 C31 H31 118.6 . . ?
C32 C31 H31 118.6 . . ?
C31 C32 C33 118(2) . . ?
C31 C32 H32 121.1 . . ?
C33 C32 H32 121.1 . . ?
C32 C33 C34 120.4(16) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C35 C34 C33 117.4(16) . . ?
C35 C34 H34 121.3 . . ?
C33 C34 H34 121.3 . . ?
N7 C35 C34 123.4(15) . . ?
N7 C35 C36 113.6(11) . . ?
C34 C35 C36 122.9(13) . . ?
N8 C36 C37 120.5(13) . . ?
N8 C36 C35 116.0(10) . . ?
C37 C36 C35 123.5(12) . . ?
C38 C37 C36 117.8(13) . . ?
C38 C37 H37 121.1 . . ?
C36 C37 H37 121.1 . . ?
C37 C38 C39 122.7(12) . . ?
C37 C38 H38 118.7 . . ?
C39 C38 H38 118.7 . . ?
C38 C39 C40 115.8(15) . . ?
C38 C39 H39 122.1 . . ?
C40 C39 H39 122.1 . . ?
N8 C40 C39 121.9(13) . . ?
N8 C40 H40 119.0 . . ?
C39 C40 H40 119.0 . . ?
O2 C41 O1 122.7(10) . . ?
O2 C41 C42 121.2(9) . . ?
O1 C41 C42 116.0(8) . . ?
O3 C42 C43 113.0(8) . . ?
O3 C42 C41 110.9(7) . . ?
C43 C42 C41 111.3(8) . . ?
O3 C42 H42 107.1 . . ?
C43 C42 H42 107.1 . . ?
C41 C42 H42 107.1 . . ?
O4 C43 C44 110.4(8) . . ?
O4 C43 C42 112.5(8) . . ?
C44 C43 C42 109.4(8) . . ?
O4 C43 H43 108.2 . . ?
C44 C43 H43 108.2 . . ?
C42 C43 H43 108.2 . . ?
O6 C44 O5 122.0(11) . . ?
O6 C44 C43 122.0(10) . . ?
O5 C44 C43 116.0(9) . . ?
O8 C45 O7 123.7(8) . . ?
O8 C45 C46 122.1(9) . . ?
O7 C45 C46 113.9(8) . . ?
O9 C46 C47 111.8(8) . . ?
O9 C46 C45 111.7(7) . . ?
C47 C46 C45 108.2(8) . . ?
O9 C46 H46 108.3 . . ?
C47 C46 H46 108.3 . . ?
C45 C46 H46 108.3 . . ?
O10 C47 C46 113.1(7) . . ?
O10 C47 C48 110.9(7) . . ?
C46 C47 C48 110.6(8) . . ?
O10 C47 H47 107.3 . . ?
C46 C47 H47 107.3 . . ?
C48 C47 H47 107.3 . . ?
O12 C48 O11 123.5(8) . . ?
O12 C48 C47 120.0(9) . . ?
O11 C48 C47 116.3(8) . . ?
O14 C49 O13 123.8(12) . . ?
O14 C49 C50 119.0(10) . . ?
O13 C49 C50 117.1(10) . . ?
O15 C50 C49 110.2(9) . . ?
O15 C50 C51 111.2(9) . . ?
C49 C50 C51 112.1(10) . . ?
O15 C50 H50 107.7 . . ?
C49 C50 H50 107.7 . . ?
C51 C50 H50 107.7 . . ?
O16 C51 C52 112.0(10) . . ?
O16 C51 C50 111.4(9) . . ?
C52 C51 C50 108.8(9) . . ?
O16 C51 H51 108.2 . . ?
C52 C51 H51 108.2 . . ?
C50 C51 H51 108.2 . . ?
O18 C52 O17 125.1(14) . . ?
O18 C52 C51 119.9(13) . . ?
O17 C52 C51 115.0(10) . . ?
O20 C53 O19 123.3(11) . . ?
O20 C53 C54 121.2(8) . . ?
O19 C53 C54 115.5(10) . . ?
O21 C54 C53 111.0(7) . . ?
O21 C54 C55 111.2(8) . . ?
C53 C54 C55 108.4(10) . . ?
O21 C54 H54 108.7 . . ?
C53 C54 H54 108.7 . . ?
C55 C54 H54 108.7 . . ?
O22 C55 C54 111.5(7) . . ?
O22 C55 C56 110.5(9) . . ?
C54 C55 C56 112.4(10) . . ?
O22 C55 H55 107.4 . . ?
C54 C55 H55 107.4 . . ?
C56 C55 H55 107.4 . . ?
O24 C56 O23 125.9(12) . . ?
O24 C56 C55 118.3(12) . . ?
O23 C56 C55 115.4(11) . . ?
C5 N1 C1 119.3(7) . . ?
C5 N1 Cr1 116.2(6) . . ?
C1 N1 Cr1 124.4(6) . . ?
C10 N2 C6 118.7(8) . . ?
C10 N2 Cr1 124.5(6) . . ?
C6 N2 Cr1 116.8(6) . . ?
C15 N3 C11 119.4(9) . . ?
C15 N3 Cr2 116.1(8) . . ?
C11 N3 Cr2 124.4(7) . . ?
C20 N4 C16 118.9(8) . . ?
C20 N4 Cr2 125.1(7) . . ?
C16 N4 Cr2 116.0(7) . . ?
C21 N5 C25 118.9(8) . . ?
C21 N5 Cr3 125.4(6) . . ?
C25 N5 Cr3 115.5(6) . . ?
C30 N6 C26 120.0(7) . . ?
C30 N6 Cr3 125.3(6) . . ?
C26 N6 Cr3 114.7(6) . . ?
C35 N7 C31 118.0(12) . . ?
C35 N7 Cr4 115.7(10) . . ?
C31 N7 Cr4 126.1(9) . . ?
C40 N8 C36 121.3(10) . . ?
C40 N8 Cr4 124.0(8) . . ?
C36 N8 Cr4 114.6(8) . . ?
C41 O1 Cr1 115.5(6) . . ?
C42 O3 Cr1 113.5(6) . . ?
C42 O3 H3O 101(5) . . ?
Cr1 O3 H3O 111(9) . . ?
C43 O4 Cr2 112.9(6) . . ?
C44 O5 Cr2 113.5(7) . . ?
C45 O7 Cr1 114.4(6) . . ?
C46 O9 Cr1 113.1(5) . . ?
C47 O10 Cr2 112.5(5) . . ?
C47 O10 H3O 124(10) . . ?
Cr2 O10 H3O 84(5) . . ?
C48 O11 Cr2 115.9(6) . . ?
C48 O12 Na1 124.2(7) . . ?
C49 O13 Cr3 114.9(8) . . ?
C50 O15 Cr3 112.6(7) . . ?
C50 O15 H22O 104(8) . . ?
Cr3 O15 H22O 122(5) . . ?
C51 O16 Cr4 112.7(8) . . ?
C52 O17 Cr4 114.3(8) . . ?
C53 O19 Cr3 114.2(7) . . ?
C54 O21 Cr3 113.2(6) . . ?
C54 O21 Na2 123.2(6) . . ?
Cr3 O21 Na2 123.2(4) . . ?
C55 O22 Cr4 112.0(6) . . ?
C55 O22 H22O 137(7) . . ?
Cr4 O22 H22O 87(7) . . ?
C56 O23 Cr4 117.5(8) . . ?
O9 Cr1 O1 94.7(3) . . ?
O9 Cr1 O3 93.6(3) . . ?
O1 Cr1 O3 83.4(3) . . ?
O9 Cr1 O7 83.9(3) . . ?
O1 Cr1 O7 176.2(3) . . ?
O3 Cr1 O7 93.2(3) . . ?
O9 Cr1 N2 94.4(3) . . ?
O1 Cr1 N2 91.1(3) . . ?
O3 Cr1 N2 170.6(3) . . ?
O7 Cr1 N2 92.5(3) . . ?
O9 Cr1 N1 169.0(3) . . ?
O1 Cr1 N1 93.5(3) . . ?
O3 Cr1 N1 94.6(3) . . ?
O7 Cr1 N1 88.3(3) . . ?
N2 Cr1 N1 78.1(3) . . ?
O4 Cr2 O11 92.6(3) . . ?
O4 Cr2 O5 84.0(3) . . ?
O11 Cr2 O5 175.8(3) . . ?
O4 Cr2 O10 93.0(3) . . ?
O11 Cr2 O10 83.3(3) . . ?
O5 Cr2 O10 94.4(3) . . ?
O4 Cr2 N4 95.9(3) . . ?
O11 Cr2 N4 89.0(3) . . ?
O5 Cr2 N4 93.7(3) . . ?
O10 Cr2 N4 168.5(3) . . ?
O4 Cr2 N3 171.7(4) . . ?
O11 Cr2 N3 93.4(3) . . ?
O5 Cr2 N3 90.3(3) . . ?
O10 Cr2 N3 93.4(3) . . ?
N4 Cr2 N3 78.4(4) . . ?
O21 Cr3 O15 94.4(3) . . ?
O21 Cr3 O13 91.8(3) . . ?
O15 Cr3 O13 83.3(3) . . ?
O21 Cr3 O19 83.5(3) . . ?
O15 Cr3 O19 91.6(3) . . ?
O13 Cr3 O19 172.8(3) . . ?
O21 Cr3 N5 93.8(3) . . ?
O15 Cr3 N5 171.7(3) . . ?
O13 Cr3 N5 95.0(3) . . ?
O19 Cr3 N5 90.7(3) . . ?
O21 Cr3 N6 171.4(3) . . ?
O15 Cr3 N6 93.8(3) . . ?
O13 Cr3 N6 92.0(3) . . ?
O19 Cr3 N6 93.5(3) . . ?
N5 Cr3 N6 78.2(3) . . ?
O16 Cr4 O23 92.4(4) . . ?
O16 Cr4 O17 83.7(4) . . ?
O23 Cr4 O17 172.6(3) . . ?
O16 Cr4 O22 92.7(3) . . ?
O23 Cr4 O22 82.6(3) . . ?
O17 Cr4 O22 91.3(3) . . ?
O16 Cr4 N7 173.0(4) . . ?
O23 Cr4 N7 90.0(4) . . ?
O17 Cr4 N7 94.5(4) . . ?
O22 Cr4 N7 94.1(4) . . ?
O16 Cr4 N8 95.0(4) . . ?
O23 Cr4 N8 92.4(4) . . ?
O17 Cr4 N8 94.2(4) . . ?
O22 Cr4 N8 171.0(3) . . ?
N7 Cr4 N8 78.3(4) . . ?
O29 Na1 O34 91.7(8) 2 . ?
O29 Na1 O12 102.7(5) 2 . ?
O34 Na1 O12 92.9(5) . . ?
O29 Na1 O31 136.9(7) 2 . ?
O34 Na1 O31 95.1(6) . . ?
O12 Na1 O31 119.4(6) . . ?
O29 Na1 O40 78.6(6) 2 . ?
O34 Na1 O40 141.2(5) . . ?
O12 Na1 O40 54.1(3) . . ?
O31 Na1 O40 117.8(6) . . ?
O21 Na2 O30 106.0(4) . . ?
O21 Na2 O27 112.2(5) . . ?
O30 Na2 O27 106.4(5) . . ?
O21 Na2 O33 103.6(5) . . ?
O30 Na2 O33 105.1(6) . . ?
O27 Na2 O33 122.3(5) . . ?
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
C1 N1 1.348(13) . ?
C1 C2 1.388(13) . ?
C1 H1 0.9500 . ?
C2 C3 1.357(16) . ?
C2 H2 0.9500 . ?
C3 C4 1.360(16) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(12) . ?
C4 H4 0.9500 . ?
C5 N1 1.341(12) . ?
C5 C6 1.502(14) . ?
C6 N2 1.352(10) . ?
C6 C7 1.379(13) . ?
C7 C8 1.403(17) . ?
C7 H7 0.9500 . ?
C8 C9 1.380(16) . ?
C8 H8 0.9500 . ?
C9 C10 1.372(15) . ?
C9 H9 0.9500 . ?
C10 N2 1.351(14) . ?
C10 H10 0.9500 . ?
C11 N3 1.346(16) . ?
C11 C12 1.380(16) . ?
C11 H11 0.9500 . ?
C12 C13 1.369(18) . ?
C12 H12 0.9500 . ?
C13 C14 1.34(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.402(17) . ?
C14 H14 0.9500 . ?
C15 N3 1.333(12) . ?
C15 C16 1.506(17) . ?
C16 N4 1.356(14) . ?
C16 C17 1.370(13) . ?
C17 C18 1.41(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.33(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.387(13) . ?
C19 H19 0.9500 . ?
C20 N4 1.321(15) . ?
C20 H20 0.9500 . ?
C21 C22 1.342(15) . ?
C21 N5 1.349(13) . ?
C21 H21 0.9500 . ?
C22 C23 1.385(15) . ?
C22 H22 0.9500 . ?
C23 C24 1.378(15) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(14) . ?
C24 H24 0.9500 . ?
C25 N5 1.356(11) . ?
C25 C26 1.463(13) . ?
C26 N6 1.357(11) . ?
C26 C27 1.395(11) . ?
C27 C28 1.377(16) . ?
C27 H27 0.9500 . ?
C28 C29 1.367(16) . ?
C28 H28 0.9500 . ?
C29 C30 1.400(12) . ?
C29 H29 0.9500 . ?
C30 N6 1.331(13) . ?
C30 H30 0.9500 . ?
C31 N7 1.36(2) . ?
C31 C32 1.36(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.38(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.39(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.367(18) . ?
C34 H34 0.9500 . ?
C35 N7 1.335(16) . ?
C35 C36 1.49(2) . ?
C36 N8 1.336(15) . ?
C36 C37 1.392(15) . ?
C37 C38 1.36(2) . ?
C37 H37 0.9500 . ?
C38 C39 1.37(2) . ?
C38 H38 0.9500 . ?
C39 C40 1.416(17) . ?
C39 H39 0.9500 . ?
C40 N8 1.308(19) . ?
C40 H40 0.9500 . ?
C41 O2 1.211(13) . ?
C41 O1 1.306(12) . ?
C41 C42 1.534(14) . ?
C42 O3 1.421(12) . ?
C42 C43 1.520(12) . ?
C42 H42 1.0000 . ?
C43 O4 1.414(13) . ?
C43 C44 1.507(16) . ?
C43 H43 1.0000 . ?
C44 O6 1.244(14) . ?
C44 O5 1.305(14) . ?
C45 O8 1.202(13) . ?
C45 O7 1.301(12) . ?
C45 C46 1.543(12) . ?
C46 O9 1.378(12) . ?
C46 C47 1.531(12) . ?
C46 H46 1.0000 . ?
C47 O10 1.410(12) . ?
C47 C48 1.538(12) . ?
C47 H47 1.0000 . ?
C48 O12 1.232(13) . ?
C48 O11 1.276(13) . ?
C49 O14 1.225(15) . ?
C49 O13 1.271(14) . ?
C49 C50 1.533(18) . ?
C50 O15 1.420(13) . ?
C50 C51 1.540(14) . ?
C50 H50 1.0000 . ?
C51 O16 1.399(13) . ?
C51 C52 1.529(19) . ?
C51 H51 1.0000 . ?
C52 O18 1.217(16) . ?
C52 O17 1.289(17) . ?
C53 O20 1.232(15) . ?
C53 O19 1.292(11) . ?
C53 C54 1.522(17) . ?
C54 O21 1.414(13) . ?
C54 C55 1.536(13) . ?
C54 H54 1.0000 . ?
C55 O22 1.431(13) . ?
C55 C56 1.538(17) . ?
C55 H55 1.0000 . ?
C56 O24 1.233(17) . ?
C56 O23 1.268(16) . ?
N1 Cr1 2.093(7) . ?
N2 Cr1 2.055(8) . ?
N3 Cr2 2.083(9) . ?
N4 Cr2 2.075(8) . ?
N5 Cr3 2.084(8) . ?
N6 Cr3 2.105(7) . ?
N7 Cr4 2.068(10) . ?
N8 Cr4 2.070(8) . ?
O1 Cr1 1.970(7) . ?
O3 Cr1 1.972(7) . ?
O3 H3O 1.32(5) . ?
O4 Cr2 1.918(7) . ?
O5 Cr2 1.968(7) . ?
O7 Cr1 1.972(7) . ?
O9 Cr1 1.927(6) . ?
O10 Cr2 1.983(7) . ?
O10 H3O 1.32(5) . ?
O11 Cr2 1.959(7) . ?
O12 Na1 2.457(13) . ?
O13 Cr3 1.975(8) . ?
O15 Cr3 1.967(7) . ?
O15 H22O 1.34(5) . ?
O16 Cr4 1.926(9) . ?
O17 Cr4 1.981(9) . ?
O19 Cr3 1.983(7) . ?
O21 Cr3 1.917(7) . ?
O21 Na2 2.625(13) . ?
O22 Cr4 1.992(7) . ?
O22 H22O 1.31(5) . ?
O23 Cr4 1.955(9) . ?
Na1 O29 2.36(2) 2 ?
Na1 O34 2.45(2) . ?
Na1 O31 2.493(19) . ?
Na1 O40 2.601(13) . ?
Na2 O30 2.673(15) . ?
Na2 O27 2.797(14) . ?
Na2 O33 2.82(2) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 0.0(16) . . . . ?
C1 C2 C3 C4 0.6(16) . . . . ?
C2 C3 C4 C5 0.1(15) . . . . ?
C3 C4 C5 N1 -1.6(15) . . . . ?
C3 C4 C5 C6 -178.7(9) . . . . ?
N1 C5 C6 N2 -2.0(12) . . . . ?
C4 C5 C6 N2 175.3(9) . . . . ?
N1 C5 C6 C7 173.6(9) . . . . ?
C4 C5 C6 C7 -9.0(15) . . . . ?
N2 C6 C7 C8 -1.7(15) . . . . ?
C5 C6 C7 C8 -177.1(9) . . . . ?
C6 C7 C8 C9 0.6(16) . . . . ?
C7 C8 C9 C10 0.3(17) . . . . ?
C8 C9 C10 N2 -0.1(17) . . . . ?
N3 C11 C12 C13 0(2) . . . . ?
C11 C12 C13 C14 1(2) . . . . ?
C12 C13 C14 C15 -2(2) . . . . ?
C13 C14 C15 N3 1.9(19) . . . . ?
C13 C14 C15 C16 -176.5(12) . . . . ?
N3 C15 C16 N4 -1.7(14) . . . . ?
C14 C15 C16 N4 176.7(11) . . . . ?
N3 C15 C16 C17 177.6(11) . . . . ?
C14 C15 C16 C17 -4.0(18) . . . . ?
N4 C16 C17 C18 0.8(17) . . . . ?
C15 C16 C17 C18 -178.5(11) . . . . ?
C16 C17 C18 C19 -1.9(18) . . . . ?
C17 C18 C19 C20 1.8(19) . . . . ?
C18 C19 C20 N4 -0.6(19) . . . . ?
N5 C21 C22 C23 1.2(18) . . . . ?
C21 C22 C23 C24 -2.4(17) . . . . ?
C22 C23 C24 C25 0.6(16) . . . . ?
C23 C24 C25 N5 2.4(14) . . . . ?
C23 C24 C25 C26 -179.1(9) . . . . ?
N5 C25 C26 N6 6.6(12) . . . . ?
C24 C25 C26 N6 -171.9(9) . . . . ?
N5 C25 C26 C27 -171.6(9) . . . . ?
C24 C25 C26 C27 9.9(14) . . . . ?
N6 C26 C27 C28 1.8(14) . . . . ?
C25 C26 C27 C28 179.9(9) . . . . ?
C26 C27 C28 C29 -0.2(15) . . . . ?
C27 C28 C29 C30 -0.3(15) . . . . ?
C28 C29 C30 N6 -0.8(15) . . . . ?
N7 C31 C32 C33 2(3) . . . . ?
C31 C32 C33 C34 -3(3) . . . . ?
C32 C33 C34 C35 1(3) . . . . ?
C33 C34 C35 N7 2(2) . . . . ?
C33 C34 C35 C36 -173.2(13) . . . . ?
N7 C35 C36 N8 4.5(16) . . . . ?
C34 C35 C36 N8 -179.5(13) . . . . ?
N7 C35 C36 C37 -173.3(12) . . . . ?
C34 C35 C36 C37 3(2) . . . . ?
N8 C36 C37 C38 -1.2(18) . . . . ?
C35 C36 C37 C38 176.5(12) . . . . ?
C36 C37 C38 C39 0(2) . . . . ?
C37 C38 C39 C40 2(2) . . . . ?
C38 C39 C40 N8 -2(2) . . . . ?
O2 C41 C42 O3 177.2(8) . . . . ?
O1 C41 C42 O3 -6.7(11) . . . . ?
O2 C41 C42 C43 50.5(12) . . . . ?
O1 C41 C42 C43 -133.4(9) . . . . ?
O3 C42 C43 O4 -55.2(11) . . . . ?
C41 C42 C43 O4 70.4(11) . . . . ?
O3 C42 C43 C44 67.8(11) . . . . ?
C41 C42 C43 C44 -166.6(8) . . . . ?
O4 C43 C44 O6 -162.2(9) . . . . ?
C42 C43 C44 O6 73.6(12) . . . . ?
O4 C43 C44 O5 16.6(11) . . . . ?
C42 C43 C44 O5 -107.6(10) . . . . ?
O8 C45 C46 O9 -157.9(10) . . . . ?
O7 C45 C46 O9 16.8(11) . . . . ?
O8 C45 C46 C47 78.6(12) . . . . ?
O7 C45 C46 C47 -106.7(9) . . . . ?
O9 C46 C47 O10 -56.8(10) . . . . ?
C45 C46 C47 O10 66.6(10) . . . . ?
O9 C46 C47 C48 68.3(10) . . . . ?
C45 C46 C47 C48 -168.3(8) . . . . ?
O10 C47 C48 O12 175.2(9) . . . . ?
C46 C47 C48 O12 48.9(12) . . . . ?
O10 C47 C48 O11 -9.3(12) . . . . ?
C46 C47 C48 O11 -135.6(9) . . . . ?
O14 C49 C50 O15 172.9(9) . . . . ?
O13 C49 C50 O15 -11.1(11) . . . . ?
O14 C49 C50 C51 48.4(12) . . . . ?
O13 C49 C50 C51 -135.6(9) . . . . ?
O15 C50 C51 O16 -62.3(14) . . . . ?
C49 C50 C51 O16 61.7(13) . . . . ?
O15 C50 C51 C52 61.7(12) . . . . ?
C49 C50 C51 C52 -174.4(9) . . . . ?
O16 C51 C52 O18 -170.5(11) . . . . ?
C50 C51 C52 O18 65.9(14) . . . . ?
O16 C51 C52 O17 8.9(13) . . . . ?
C50 C51 C52 O17 -114.7(10) . . . . ?
O20 C53 C54 O21 -172.4(10) . . . . ?
O19 C53 C54 O21 9.5(13) . . . . ?
O20 C53 C54 C55 65.1(13) . . . . ?
O19 C53 C54 C55 -113.0(10) . . . . ?
O21 C54 C55 O22 -61.3(12) . . . . ?
C53 C54 C55 O22 61.0(11) . . . . ?
O21 C54 C55 C56 63.5(11) . . . . ?
C53 C54 C55 C56 -174.2(8) . . . . ?
O22 C55 C56 O24 175.2(11) . . . . ?
C54 C55 C56 O24 49.9(15) . . . . ?
O22 C55 C56 O23 -11.6(14) . . . . ?
C54 C55 C56 O23 -136.9(10) . . . . ?
C4 C5 N1 C1 2.2(14) . . . . ?
C6 C5 N1 C1 179.6(8) . . . . ?
C4 C5 N1 Cr1 -173.7(7) . . . . ?
C6 C5 N1 Cr1 3.7(10) . . . . ?
C2 C1 N1 C5 -1.4(14) . . . . ?
C2 C1 N1 Cr1 174.1(7) . . . . ?
C9 C10 N2 C6 -1.1(15) . . . . ?
C9 C10 N2 Cr1 177.3(8) . . . . ?
C7 C6 N2 C10 1.9(14) . . . . ?
C5 C6 N2 C10 177.8(8) . . . . ?
C7 C6 N2 Cr1 -176.5(7) . . . . ?
C5 C6 N2 Cr1 -0.7(10) . . . . ?
C14 C15 N3 C11 -1.2(18) . . . . ?
C16 C15 N3 C11 177.3(10) . . . . ?
C14 C15 N3 Cr2 -177.7(9) . . . . ?
C16 C15 N3 Cr2 0.8(13) . . . . ?
C12 C11 N3 C15 0.3(18) . . . . ?
C12 C11 N3 Cr2 176.5(10) . . . . ?
C19 C20 N4 C16 -0.6(16) . . . . ?
C19 C20 N4 Cr2 177.2(9) . . . . ?
C17 C16 N4 C20 0.5(16) . . . . ?
C15 C16 N4 C20 179.8(10) . . . . ?
C17 C16 N4 Cr2 -177.5(9) . . . . ?
C15 C16 N4 Cr2 1.8(12) . . . . ?
C22 C21 N5 C25 1.8(16) . . . . ?
C22 C21 N5 Cr3 -173.3(9) . . . . ?
C24 C25 N5 C21 -3.7(14) . . . . ?
C26 C25 N5 C21 177.8(8) . . . . ?
C24 C25 N5 Cr3 171.9(7) . . . . ?
C26 C25 N5 Cr3 -6.6(10) . . . . ?
C29 C30 N6 C26 2.3(15) . . . . ?
C29 C30 N6 Cr3 -175.2(7) . . . . ?
C27 C26 N6 C30 -2.8(14) . . . . ?
C25 C26 N6 C30 178.9(8) . . . . ?
C27 C26 N6 Cr3 174.9(7) . . . . ?
C25 C26 N6 Cr3 -3.3(10) . . . . ?
C34 C35 N7 C31 -3(2) . . . . ?
C36 C35 N7 C31 172.6(12) . . . . ?
C34 C35 N7 Cr4 171.1(11) . . . . ?
C36 C35 N7 Cr4 -12.9(14) . . . . ?
C32 C31 N7 C35 1(2) . . . . ?
C32 C31 N7 Cr4 -173.0(14) . . . . ?
C39 C40 N8 C36 1(2) . . . . ?
C39 C40 N8 Cr4 177.7(10) . . . . ?
C37 C36 N8 C40 0.4(19) . . . . ?
C35 C36 N8 C40 -177.5(12) . . . . ?
C37 C36 N8 Cr4 -176.1(9) . . . . ?
C35 C36 N8 Cr4 6.0(14) . . . . ?
O2 C41 O1 Cr1 176.7(7) . . . . ?
C42 C41 O1 Cr1 0.7(10) . . . . ?
C43 C42 O3 Cr1 135.2(7) . . . . ?
C41 C42 O3 Cr1 9.3(9) . . . . ?
C44 C43 O4 Cr2 -19.8(9) . . . . ?
C42 C43 O4 Cr2 102.7(8) . . . . ?
O6 C44 O5 Cr2 173.3(7) . . . . ?
C43 C44 O5 Cr2 -5.5(10) . . . . ?
O8 C45 O7 Cr1 168.1(9) . . . . ?
C46 C45 O7 Cr1 -6.5(10) . . . . ?
C47 C46 O9 Cr1 102.5(7) . . . . ?
C45 C46 O9 Cr1 -18.9(9) . . . . ?
C46 C47 O10 Cr2 136.3(6) . . . . ?
C48 C47 O10 Cr2 11.4(9) . . . . ?
O12 C48 O11 Cr2 177.8(8) . . . . ?
C47 C48 O11 Cr2 2.4(11) . . . . ?
O11 C48 O12 Na1 16.9(14) . . . . ?
C47 C48 O12 Na1 -167.9(7) . . . . ?
O14 C49 O13 Cr3 177.7(8) . . . . ?
C50 C49 O13 Cr3 1.9(10) . . . . ?
C49 C50 O15 Cr3 14.7(9) . . . . ?
C51 C50 O15 Cr3 139.7(8) . . . . ?
C52 C51 O16 Cr4 -15.9(10) . . . . ?
C50 C51 O16 Cr4 106.2(10) . . . . ?
O18 C52 O17 Cr4 -178.3(10) . . . . ?
C51 C52 O17 Cr4 2.3(12) . . . . ?
O20 C53 O19 Cr3 -176.0(9) . . . . ?
C54 C53 O19 Cr3 2.0(11) . . . . ?
C53 C54 O21 Cr3 -16.6(10) . . . . ?
C55 C54 O21 Cr3 104.2(8) . . . . ?
C53 C54 O21 Na2 170.1(7) . . . . ?
C55 C54 O21 Na2 -69.1(10) . . . . ?
C54 C55 O22 Cr4 140.7(8) . . . . ?
C56 C55 O22 Cr4 14.9(10) . . . . ?
O24 C56 O23 Cr4 175.0(12) . . . . ?
C55 C56 O23 Cr4 2.4(14) . . . . ?
