#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:07:39 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/59/7715963.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_7715963
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                 99.220(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.9810(5)
_cell_length_b                   8.7003(2)
_cell_length_c                   22.9085(5)
_cell_measurement_reflns_used    17626
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      75.7760
_cell_measurement_theta_min      3.1810
_cell_volume                     3930.98(16)
_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      199.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.939
_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  0.0453
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            29681
_diffrn_reflns_point_group_measured_fraction_full 0.736
_diffrn_reflns_point_group_measured_fraction_max 0.678
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.818
_diffrn_reflns_theta_min         3.201
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.430
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46636
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.120a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            stick
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_description       red
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.138
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.148
_refine_ls_abs_structure_details
;
 Flack x determined using 2356 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.006(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1061
_refine_ls_number_reflns         11359
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0753
_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)+(0.1255P)²+10.7527P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2164
_refine_ls_wR_factor_ref         0.2244
_reflns_Friedel_coverage         0.352
_reflns_Friedel_fraction_full    0.435
_reflns_Friedel_fraction_max     0.379
_reflns_number_gt                10097
_reflns_number_total             11359
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00783b2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7715963--7715965.cif.'
_cod_original_sg_symbol_H-M      'P 2'
_cod_database_code               7715963
_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.
;
_shelx_estimated_absorpt_t_min   0.410
_shelx_estimated_absorpt_t_max   0.948
_oxdiff_exptl_absorpt_empirical_full_min 0.713
_oxdiff_exptl_absorpt_empirical_full_max 2.105
_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 0.1458(5) 0.9237(13) 0.7937(4) 0.041(2) Uani 1 1 d . . . . .
H1 H 0.124368 0.964830 0.757038 0.049 Uiso 1 1 calc R U . . .
C2 C 0.1218(5) 0.9648(14) 0.8448(5) 0.048(2) Uani 1 1 d . . . . .
H2 H 0.083265 1.029570 0.842964 0.057 Uiso 1 1 calc R U . . .
C3 C 0.1541(5) 0.9113(15) 0.8981(4) 0.048(3) Uani 1 1 d . . . . .
H3 H 0.138980 0.940425 0.933783 0.058 Uiso 1 1 calc R U . . .
C4 C 0.2097(5) 0.8135(15) 0.8994(4) 0.048(3) Uani 1 1 d . . . . .
H4 H 0.232323 0.774481 0.936011 0.058 Uiso 1 1 calc R U . . .
C5 C 0.2319(4) 0.7732(11) 0.8469(3) 0.033(2) Uani 1 1 d . . . . .
C6 C 0.2870(4) 0.6667(13) 0.8416(3) 0.037(2) Uani 1 1 d . . . . .
C7 C 0.3284(5) 0.6017(14) 0.8905(4) 0.046(3) Uani 1 1 d . . . . .
H7 H 0.321223 0.625189 0.929503 0.055 Uiso 1 1 calc R U . . .
C8 C 0.3797(5) 0.5030(14) 0.8810(4) 0.047(3) Uani 1 1 d . . . . .
H8 H 0.408968 0.458700 0.913422 0.056 Uiso 1 1 calc R U . . .
C9 C 0.3878(5) 0.4696(13) 0.8234(5) 0.047(2) Uani 1 1 d . . . . .
H9 H 0.422965 0.402838 0.815805 0.056 Uiso 1 1 calc R U . . .
C10 C 0.3438(5) 0.5350(14) 0.7770(4) 0.044(2) Uani 1 1 d . . . . .
H10 H 0.348953 0.509839 0.737658 0.053 Uiso 1 1 calc R U . . .
C11 C 0.3331(6) 0.9504(15) 0.4751(5) 0.052(3) Uani 1 1 d . . . . .
H11 H 0.342746 0.966150 0.516638 0.062 Uiso 1 1 calc R U . . .
C12 C 0.3737(6) 1.0218(19) 0.4391(5) 0.064(4) Uani 1 1 d . . . . .
H12 H 0.411219 1.083435 0.455542 0.077 Uiso 1 1 calc R U . . .
C13 C 0.3575(7) 1.000(2) 0.3779(6) 0.070(4) Uani 1 1 d . . . . .
H13 H 0.383652 1.049486 0.352173 0.084 Uiso 1 1 calc R U . . .
C14 C 0.3040(6) 0.9073(18) 0.3549(5) 0.062(3) Uani 1 1 d . . . . .
H14 H 0.292923 0.890174 0.313539 0.075 Uiso 1 1 calc R U . . .
C15 C 0.2668(5) 0.8401(15) 0.3939(4) 0.048(3) Uani 1 1 d . . . . .
C16 C 0.2093(5) 0.7332(16) 0.3747(4) 0.050(2) Uani 1 1 d . . . . .
C17 C 0.1849(6) 0.6961(16) 0.3163(4) 0.055(3) Uani 1 1 d . . . . .
H17 H 0.205862 0.737255 0.285362 0.066 Uiso 1 1 calc R U . . .
C18 C 0.1303(7) 0.599(2) 0.3037(5) 0.073(4) Uani 1 1 d . . . . .
H18 H 0.113400 0.572847 0.263810 0.087 Uiso 1 1 calc R U . . .
C19 C 0.0999(6) 0.5412(18) 0.3487(5) 0.062(3) Uani 1 1 d . . . . .
H19 H 0.060876 0.477604 0.340533 0.075 Uiso 1 1 calc R U . . .
C20 C 0.1278(5) 0.5776(14) 0.4058(4) 0.047(2) Uani 1 1 d . . . . .
H20 H 0.108366 0.533954 0.437267 0.056 Uiso 1 1 calc R U . . .
C21 C 0.4024(5) -0.0226(14) -0.0329(4) 0.047(2) Uani 1 1 d . . . . .
H21 H 0.416398 -0.051891 0.007115 0.057 Uiso 1 1 calc R U . . .
C22 C 0.4362(6) -0.0833(16) -0.0752(5) 0.059(3) Uani 1 1 d . . . . .
H22 H 0.472116 -0.154672 -0.064871 0.071 Uiso 1 1 calc R U . . .
C23 C 0.4163(6) -0.0371(15) -0.1342(5) 0.055(3) Uani 1 1 d . . . . .
H23 H 0.439689 -0.073414 -0.164416 0.066 Uiso 1 1 calc R U . . .
C24 C 0.3619(6) 0.0623(15) -0.1473(4) 0.050(3) Uani 1 1 d . . . . .
H24 H 0.346688 0.093581 -0.186959 0.061 Uiso 1 1 calc R U . . .
C25 C 0.3297(5) 0.1159(12) -0.1018(4) 0.038(2) Uani 1 1 d . . . . .
C26 C 0.2709(5) 0.2206(14) -0.1114(4) 0.040(2) Uani 1 1 d . . . . .
C27 C 0.2367(5) 0.2590(14) -0.1679(4) 0.045(2) Uani 1 1 d . . . . .
H27 H 0.250928 0.218990 -0.202550 0.054 Uiso 1 1 calc R U . . .
C28 C 0.1823(6) 0.3559(15) -0.1716(4) 0.054(3) Uani 1 1 d . . . . .
H28 H 0.158149 0.383481 -0.209234 0.064 Uiso 1 1 calc R U . . .
C29 C 0.1620(5) 0.4146(16) -0.1206(5) 0.053(3) Uani 1 1 d . . . . .
H29 H 0.124545 0.482810 -0.122974 0.063 Uiso 1 1 calc R U . . .
C30 C 0.1976(5) 0.3710(14) -0.0668(4) 0.045(2) Uani 1 1 d . . . . .
H30 H 0.184612 0.411336 -0.031739 0.054 Uiso 1 1 calc R U . . .
C31 C 0.3670(7) 0.550(2) 0.2727(7) 0.081(5) Uani 1 1 d . . . . .
H31 H 0.370101 0.572933 0.232727 0.097 Uiso 1 1 calc R U . . .
C32 C 0.4098(9) 0.628(3) 0.3203(8) 0.112(8) Uani 1 1 d . . . . .
H32 H 0.442167 0.701905 0.312246 0.134 Uiso 1 1 calc R U . . .
C33 C 0.4027(8) 0.594(3) 0.3758(8) 0.107(7) Uani 1 1 d . . . . .
H33 H 0.430597 0.645276 0.407424 0.128 Uiso 1 1 calc R U . . .
C34 C 0.3549(7) 0.485(2) 0.3888(6) 0.080(5) Uani 1 1 d . . . . .
H34 H 0.350726 0.459832 0.428397 0.096 Uiso 1 1 calc R U . . .
C35 C 0.3146(6) 0.4159(19) 0.3417(4) 0.062(4) Uani 1 1 d . . . . .
C36 C 0.2589(6) 0.3114(18) 0.3490(4) 0.057(3) Uani 1 1 d . . . . .
C37 C 0.2362(7) 0.2809(18) 0.4015(5) 0.064(4) Uani 1 1 d . . . . .
H37 H 0.259492 0.321472 0.437664 0.077 Uiso 1 1 calc R U . . .
C38 C 0.1796(8) 0.1912(19) 0.4009(5) 0.077(5) Uani 1 1 d . . . . .
H38 H 0.163644 0.170740 0.437054 0.092 Uiso 1 1 calc R U . . .
C39 C 0.1457(8) 0.1309(19) 0.3496(6) 0.072(4) Uani 1 1 d . . . . .
H39 H 0.106265 0.069792 0.349322 0.086 Uiso 1 1 calc R U . . .
C40 C 0.1715(7) 0.1625(18) 0.2970(5) 0.067(4) Uani 1 1 d . . . . .
H40 H 0.148860 0.122300 0.260560 0.081 Uiso 1 1 calc R U . . .
C41 C 0.2806(5) 1.0327(13) 0.6900(4) 0.040(2) Uani 1 1 d . . . . .
C42 C 0.2121(5) 1.0106(12) 0.6489(4) 0.038(2) Uani 1 1 d . . . . .
H42 H 0.184464 1.106041 0.650374 0.045 Uiso 1 1 calc R U . . .
C43 C 0.2257(5) 0.9892(12) 0.5856(4) 0.035(2) Uani 1 1 d . . . . .
H43 H 0.256995 1.073601 0.577562 0.041 Uiso 1 1 calc R U . . .
C44 C 0.1608(5) 1.0049(13) 0.5403(4) 0.038(2) Uani 1 1 d . . . . .
C45 C 0.1687(5) 0.4800(12) 0.6711(4) 0.042(2) Uani 1 1 d . . . . .
C46 C 0.2280(5) 0.4980(11) 0.6381(4) 0.036(2) Uani 1 1 d . . . . .
H46 H 0.260508 0.413337 0.652064 0.043 Uiso 1 1 calc R U . . .
C47 C 0.2081(5) 0.4777(13) 0.5712(4) 0.040(2) Uani 1 1 d . . . . .
H47 H 0.180178 0.382148 0.563971 0.048 Uiso 1 1 calc R U . . .
C48 C 0.2717(6) 0.4563(13) 0.5438(4) 0.044(2) Uani 1 1 d . . . . .
C49 C 0.4154(5) 0.3446(14) 0.0740(4) 0.045(2) Uani 1 1 d . . . . .
C50 C 0.4097(5) 0.2090(14) 0.1130(4) 0.044(3) Uani 1 1 d . . . . .
H50 H 0.455007 0.157865 0.121478 0.053 Uiso 1 1 calc R U . . .
C51 C 0.3904(5) 0.2632(16) 0.1718(4) 0.050(3) Uani 1 1 d . . . . .
H51 H 0.425444 0.339396 0.189319 0.060 Uiso 1 1 calc R U . . .
C52 C 0.3895(6) 0.1344(19) 0.2168(4) 0.063(4) Uani 1 1 d . . . . .
C53 C 0.1877(5) 0.0561(15) 0.0476(4) 0.048(3) Uani 1 1 d . . . . .
C54 C 0.1853(5) 0.2192(13) 0.0686(4) 0.042(2) Uani 1 1 d . . . . .
H54 H 0.149262 0.273399 0.040721 0.050 Uiso 1 1 calc R U . . .
C55 C 0.1659(5) 0.2310(18) 0.1312(4) 0.054(3) Uani 1 1 d . . . . .
H55 H 0.121199 0.179156 0.130862 0.065 Uiso 1 1 calc R U . . .
C56 C 0.1592(6) 0.3971(18) 0.1477(5) 0.060(3) Uani 1 1 d . . . . .
Cr1 Cr 0.23134(7) 0.74715(19) 0.71952(5) 0.0314(3) Uani 1 1 d . . . . .
Cr2 Cr 0.22116(7) 0.7415(2) 0.50319(6) 0.0356(3) Uani 1 1 d . . . . .
Cr3 Cr 0.30373(7) 0.1868(2) 0.01711(6) 0.0366(4) Uani 1 1 d . . . . .
Cr4 Cr 0.27063(9) 0.2949(3) 0.22400(6) 0.0513(5) Uani 1 1 d . . . . .
N1 N 0.1982(4) 0.8280(9) 0.7942(3) 0.0323(16) Uani 1 1 d . . . . .
N2 N 0.2944(4) 0.6320(10) 0.7857(3) 0.0348(17) Uani 1 1 d . . . . .
N3 N 0.2808(4) 0.8598(11) 0.4527(3) 0.0415(19) Uani 1 1 d . . . . .
N4 N 0.1801(4) 0.6704(12) 0.4189(3) 0.045(2) Uani 1 1 d . . . . .
N5 N 0.3509(4) 0.0754(11) -0.0453(3) 0.0404(19) Uani 1 1 d . . . . .
N6 N 0.2508(4) 0.2723(10) -0.0620(3) 0.0353(17) Uani 1 1 d . . . . .
N7 N 0.3237(5) 0.4457(15) 0.2853(4) 0.061(3) Uani 1 1 d . . . . .
N8 N 0.2269(5) 0.2477(15) 0.2976(3) 0.060(3) Uani 1 1 d . . . . .
O1 O 0.2992(3) 0.9120(9) 0.7221(3) 0.0380(15) Uani 1 1 d . . . . .
O2 O 0.3113(4) 1.1514(10) 0.6926(3) 0.058(2) Uani 1 1 d . . . . .
O3 O 0.1757(3) 0.8857(7) 0.6675(2) 0.0317(13) Uani 1 1 d . . . . .
O4 O 0.2590(3) 0.8462(8) 0.5776(2) 0.0364(14) Uani 1 1 d D . . . .
O5 O 0.1531(3) 0.9024(9) 0.4984(2) 0.0403(15) Uani 1 1 d . . . . .
O6 O 0.1209(4) 1.1096(9) 0.5429(3) 0.0487(18) Uani 1 1 d . . . . .
O7 O 0.1629(3) 0.5848(8) 0.7109(3) 0.0366(14) Uani 1 1 d . . . . .
O8 O 0.1298(5) 0.3687(11) 0.6620(4) 0.067(2) Uani 1 1 d . . . . .
O9 O 0.2635(3) 0.6390(8) 0.6528(2) 0.0344(14) Uani 1 1 d . . . . .
O10 O 0.1693(3) 0.6021(8) 0.5443(3) 0.0386(15) Uani 1 1 d . . . . .
O11 O 0.2873(3) 0.5740(9) 0.5136(3) 0.0425(16) Uani 1 1 d . . . . .
O12 O 0.3056(4) 0.3369(10) 0.5504(3) 0.059(2) Uani 1 1 d . . . . .
O13 O 0.3708(3) 0.3542(10) 0.0255(3) 0.0465(18) Uani 1 1 d . . . . .
O14 O 0.4600(4) 0.4430(13) 0.0875(3) 0.067(3) Uani 1 1 d . . . . .
O15 O 0.3624(3) 0.1013(9) 0.0842(3) 0.0439(17) Uani 1 1 d . . . . .
O16 O 0.3257(4) 0.3420(10) 0.1617(3) 0.0466(17) Uani 1 1 d . . . . .
O17 O 0.3400(4) 0.1368(12) 0.2456(3) 0.061(2) Uani 1 1 d . . . . .
O18 O 0.4372(5) 0.0464(15) 0.2258(4) 0.087(4) Uani 1 1 d . . . . .
O19 O 0.2377(3) 0.0208(9) 0.0204(3) 0.0430(16) Uani 1 1 d . . . . .
O20 O 0.1415(4) -0.0355(12) 0.0523(4) 0.063(2) Uani 1 1 d . . . . .
O21 O 0.2483(3) 0.2981(10) 0.0665(3) 0.0419(16) Uani 1 1 d D . . . .
O22 O 0.2144(4) 0.1572(11) 0.1728(3) 0.053(2) Uani 1 1 d . . . . .
O23 O 0.2016(4) 0.4451(12) 0.1920(3) 0.061(2) Uani 1 1 d . . . . .
O24 O 0.1154(5) 0.4832(14) 0.1196(4) 0.076(3) Uani 1 1 d . . . . .
Na1 Na 0.000000 1.1339(9) 0.500000 0.0616(17) Uani 1 2 d S T P . .
Na2 Na 0.3455(5) -0.1739(13) 0.1251(4) 0.135(3) Uani 1 1 d . . . . .
Na3 Na 0.0080(8) -0.074(3) 0.0674(10) 0.150(8) Uani 0.5 1 d . . P . .
O25 O 0.3006(6) -0.3513(13) 0.0312(4) 0.089(3) Uani 1 1 d . . . . .
O26 O 0.1611(8) 0.6611(18) 0.0301(7) 0.125(5) Uani 1 1 d . . . . .
O27 O 0.4677(6) 0.6887(17) 0.1764(5) 0.099(4) Uani 1 1 d . . . . .
O28 O 0.4401(7) 0.793(2) 0.7232(6) 0.123(5) Uani 1 1 d . . . . .
O29 O 0.2383(8) 0.862(2) 0.1900(5) 0.120(5) Uani 1 1 d . . . . .
O30 O 0.4455(6) 0.2129(19) 0.7292(8) 0.138(6) Uani 1 1 d . . . . .
O31 O 0.0365(7) 0.197(2) 0.7071(8) 0.149(7) Uani 1 1 d . . . . .
O32 O 0.0012(7) 1.333(2) 0.4286(6) 0.148(7) Uani 1 1 d . . . . .
O33 O 0.0231(6) 0.924(2) 0.4380(8) 0.151(7) Uani 1 1 d . . . . .
O34 O 0.0387(7) 0.629(2) 0.7544(9) 0.151(7) Uani 1 1 d . . . . .
O35 O -0.0185(8) 0.287(5) 0.7988(10) 0.264(17) Uani 1 1 d . . . . .
O36 O 0.4625(11) 0.899(4) 0.6000(11) 0.227(13) Uani 1 1 d . . . . .
O37 O 0.500000 1.361(3) 0.500000 0.207(15) Uani 1 2 d S T P . .
O38 O 0.500000 0.6351(18) 1.000000 0.080(4) Uani 1 2 d S T P . .
O39 O 0.5690(9) 0.632(3) 0.4607(10) 0.101(9) Uani 0.5 1 d . . P . .
O40 O 0.035(3) 0.647(5) 0.923(4) 0.44(7) Uani 0.5 1 d . . P . .
O41 O -0.0419(7) 0.881(4) 0.3415(8) 0.136(15) Uani 0.5 1 d . . P . .
O42 O 0.4299(9) 0.184(4) 0.5775(11) 0.120(11) Uani 0.5 1 d . . P . .
O43 O 0.0361(10) 1.218(2) 0.9214(11) 0.089(7) Uani 0.5 1 d . . P . .
O44 O 0.1093(18) 0.775(4) 0.1617(13) 0.153(14) Uani 0.5 1 d . . P . .
O45 O 0.4319(13) 0.514(5) 0.6615(12) 0.163(18) Uani 0.5 1 d . . P . .
O46 O -0.0363(8) 1.600(2) 0.4617(11) 0.079(6) Uani 0.5 1 d . . P . .
O47 O -0.0874(14) 1.730(4) 0.4039(10) 0.119(9) Uani 0.5 1 d . . P . .
O48 O 0.004(4) 0.424(7) -0.022(2) 0.25(3) Uiso 0.5 1 d . . P . .
H2O H 0.280(18) 0.30(6) 0.121(6) 0.371 Uiso 1 1 d D U . . .
H1O H 0.26(2) 0.72(2) 0.606(15) 0.371 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'
Cr Cr -0.1635 2.4439 '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'
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 122.1(9) . . ?
C3 C2 C1 119.4(10) . . ?
C2 C3 C4 119.1(9) . . ?
C5 C4 C3 119.9(9) . . ?
N1 C5 C4 119.5(9) . . ?
N1 C5 C6 114.8(7) . . ?
C4 C5 C6 125.6(8) . . ?
N2 C6 C7 122.0(10) . . ?
N2 C6 C5 114.9(7) . . ?
C7 C6 C5 123.1(9) . . ?
C8 C7 C6 118.9(10) . . ?
C7 C8 C9 118.8(9) . . ?
C8 C9 C10 119.2(10) . . ?
N2 C10 C9 122.4(10) . . ?
N3 C11 C12 121.8(10) . . ?
C11 C12 C13 118.1(12) . . ?
C14 C13 C12 120.1(11) . . ?
C13 C14 C15 117.9(11) . . ?
N3 C15 C14 123.2(11) . . ?
N3 C15 C16 113.8(9) . . ?
C14 C15 C16 123.0(10) . . ?
N4 C16 C17 119.9(12) . . ?
N4 C16 C15 115.6(8) . . ?
C17 C16 C15 124.5(10) . . ?
C18 C17 C16 119.5(11) . . ?
C17 C18 C19 120.0(10) . . ?
C18 C19 C20 118.0(13) . . ?
N4 C20 C19 122.9(11) . . ?
N5 C21 C22 123.2(10) . . ?
C21 C22 C23 118.2(12) . . ?
C24 C23 C22 118.7(10) . . ?
C23 C24 C25 119.2(10) . . ?
N5 C25 C24 121.5(10) . . ?
N5 C25 C26 115.3(8) . . ?
C24 C25 C26 123.2(9) . . ?
N6 C26 C27 122.1(10) . . ?
N6 C26 C25 114.9(7) . . ?
C27 C26 C25 122.9(9) . . ?
C28 C27 C26 117.9(10) . . ?
C27 C28 C29 120.7(9) . . ?
C30 C29 C28 118.1(11) . . ?
N6 C30 C29 122.2(10) . . ?
N7 C31 C32 119.3(15) . . ?
C33 C32 C31 118.3(19) . . ?
C32 C33 C34 121.8(16) . . ?
C35 C34 C33 117.3(15) . . ?
N7 C35 C34 120.8(15) . . ?
N7 C35 C36 116.5(10) . . ?
C34 C35 C36 122.7(12) . . ?
N8 C36 C37 120.2(13) . . ?
N8 C36 C35 114.3(9) . . ?
C37 C36 C35 125.5(12) . . ?
C38 C37 C36 119.1(12) . . ?
C39 C38 C37 121.4(11) . . ?
C38 C39 C40 117.6(15) . . ?
N8 C40 C39 121.1(13) . . ?
O2 C41 O1 124.8(9) . . ?
O2 C41 C42 122.3(9) . . ?
O1 C41 C42 112.8(9) . . ?
O3 C42 C43 111.8(8) . . ?
O3 C42 C41 111.2(7) . . ?
C43 C42 C41 108.5(8) . . ?
O4 C43 C42 112.5(7) . . ?
O4 C43 C44 110.5(7) . . ?
C42 C43 C44 111.8(8) . . ?
O6 C44 O5 123.2(8) . . ?
O6 C44 C43 121.5(9) . . ?
O5 C44 C43 115.2(9) . . ?
O8 C45 O7 122.7(10) . . ?
O8 C45 C46 121.2(9) . . ?
O7 C45 C46 116.1(8) . . ?
O9 C46 C45 111.8(7) . . ?
O9 C46 C47 111.9(8) . . ?
C45 C46 C47 112.9(8) . . ?
O10 C47 C48 110.5(8) . . ?
O10 C47 C46 112.6(8) . . ?
C48 C47 C46 109.2(8) . . ?
O12 C48 O11 123.7(10) . . ?
O12 C48 C47 122.0(10) . . ?
O11 C48 C47 114.3(9) . . ?
O14 C49 O13 122.1(11) . . ?
O14 C49 C50 121.2(9) . . ?
O13 C49 C50 116.7(9) . . ?
O15 C50 C49 110.7(7) . . ?
O15 C50 C51 111.8(8) . . ?
C49 C50 C51 109.6(10) . . ?
O16 C51 C52 110.4(8) . . ?
O16 C51 C50 110.4(7) . . ?
C52 C51 C50 113.6(11) . . ?
O18 C52 O17 125.1(13) . . ?
O18 C52 C51 119.0(11) . . ?
O17 C52 C51 115.6(12) . . ?
O20 C53 O19 122.2(12) . . ?
O20 C53 C54 121.3(10) . . ?
O19 C53 C54 116.4(10) . . ?
O21 C54 C53 111.6(8) . . ?
O21 C54 C55 110.3(8) . . ?
C53 C54 C55 112.6(9) . . ?
O22 C55 C56 110.5(10) . . ?
O22 C55 C54 110.6(9) . . ?
C56 C55 C54 110.0(10) . . ?
O24 C56 O23 122.1(14) . . ?
O24 C56 C55 122.1(12) . . ?
O23 C56 C55 115.9(11) . . ?
O3 Cr1 O7 93.7(3) . . ?
O3 Cr1 O1 83.6(3) . . ?
O7 Cr1 O1 176.0(2) . . ?
O3 Cr1 O9 92.6(3) . . ?
O7 Cr1 O9 83.5(3) . . ?
O1 Cr1 O9 93.6(3) . . ?
O3 Cr1 N1 94.0(3) . . ?
O7 Cr1 N1 91.0(3) . . ?
O1 Cr1 N1 92.2(3) . . ?
O9 Cr1 N1 171.7(3) . . ?
O3 Cr1 N2 169.6(3) . . ?
O7 Cr1 N2 93.3(3) . . ?
O1 Cr1 N2 89.7(3) . . ?
O9 Cr1 N2 95.8(3) . . ?
N1 Cr1 N2 78.2(3) . . ?
O10 Cr2 O5 93.1(3) . . ?
O10 Cr2 O11 83.0(3) . . ?
O5 Cr2 O11 175.5(3) . . ?
O10 Cr2 O4 91.7(3) . . ?
O5 Cr2 O4 83.4(3) . . ?
O11 Cr2 O4 94.6(3) . . ?
O10 Cr2 N3 171.0(3) . . ?
O5 Cr2 N3 94.1(3) . . ?
O11 Cr2 N3 90.1(3) . . ?
O4 Cr2 N3 94.5(3) . . ?
O10 Cr2 N4 96.0(3) . . ?
O5 Cr2 N4 89.6(3) . . ?
O11 Cr2 N4 92.9(3) . . ?
O4 Cr2 N4 169.9(4) . . ?
N3 Cr2 N4 78.7(3) . . ?
O15 Cr3 O21 93.3(3) . . ?
O15 Cr3 O19 90.6(3) . . ?
O21 Cr3 O19 84.0(3) . . ?
O15 Cr3 O13 83.7(3) . . ?
O21 Cr3 O13 91.0(3) . . ?
O19 Cr3 O13 172.2(3) . . ?
O15 Cr3 N5 94.8(3) . . ?
O21 Cr3 N5 171.6(3) . . ?
O19 Cr3 N5 93.7(3) . . ?
O13 Cr3 N5 92.0(3) . . ?
O15 Cr3 N6 172.2(3) . . ?
O21 Cr3 N6 94.1(3) . . ?
O19 Cr3 N6 92.6(3) . . ?
O13 Cr3 N6 93.7(3) . . ?
N5 Cr3 N6 77.9(3) . . ?
O22 Cr4 O23 83.1(4) . . ?
O22 Cr4 O17 92.1(4) . . ?
O23 Cr4 O17 172.7(3) . . ?
O22 Cr4 O16 91.5(3) . . ?
O23 Cr4 O16 91.8(3) . . ?
O17 Cr4 O16 82.8(3) . . ?
O22 Cr4 N8 95.3(4) . . ?
O23 Cr4 N8 94.2(4) . . ?
O17 Cr4 N8 91.7(4) . . ?
O16 Cr4 N8 171.3(3) . . ?
O22 Cr4 N7 173.9(3) . . ?
O23 Cr4 N7 94.8(4) . . ?
O17 Cr4 N7 90.5(4) . . ?
O16 Cr4 N7 94.3(4) . . ?
N8 Cr4 N7 79.1(4) . . ?
C1 N1 C5 119.9(7) . . ?
C1 N1 Cr1 124.3(6) . . ?
C5 N1 Cr1 115.8(6) . . ?
C10 N2 C6 118.6(8) . . ?
C10 N2 Cr1 125.0(6) . . ?
C6 N2 Cr1 116.2(7) . . ?
C15 N3 C11 118.8(9) . . ?
C15 N3 Cr2 116.9(8) . . ?
C11 N3 Cr2 124.3(6) . . ?
C20 N4 C16 119.7(9) . . ?
C20 N4 Cr2 125.3(7) . . ?
C16 N4 Cr2 115.0(8) . . ?
C21 N5 C25 119.1(9) . . ?
C21 N5 Cr3 124.9(6) . . ?
C25 N5 Cr3 115.7(7) . . ?
C26 N6 C30 118.9(8) . . ?
C26 N6 Cr3 115.9(6) . . ?
C30 N6 Cr3 125.3(6) . . ?
C31 N7 C35 122.2(12) . . ?
C31 N7 Cr4 124.5(9) . . ?
C35 N7 Cr4 113.0(10) . . ?
C40 N8 C36 120.5(9) . . ?
C40 N8 Cr4 124.4(8) . . ?
C36 N8 Cr4 115.1(8) . . ?
C41 O1 Cr1 116.1(6) . . ?
C42 O3 Cr1 113.4(5) . . ?
C43 O4 Cr2 112.8(5) . . ?
C44 O5 Cr2 116.9(6) . . ?
C44 O6 Na1 130.6(7) . . ?
C45 O7 Cr1 115.9(6) . . ?
C46 O9 Cr1 112.2(5) . . ?
C47 O10 Cr2 113.2(6) . . ?
C48 O11 Cr2 116.0(6) . . ?
C49 O13 Cr3 113.3(7) . . ?
C50 O15 Cr3 113.0(6) . . ?
C50 O15 Na2 123.6(6) . . ?
Cr3 O15 Na2 122.9(4) . . ?
C51 O16 Cr4 111.8(6) . . ?
C52 O17 Cr4 117.2(8) . . ?
C53 O19 Cr3 114.7(8) . . ?
C53 O20 Na3 146.8(10) . . ?
C54 O21 Cr3 111.1(6) . . ?
C55 O22 Cr4 113.8(8) . . ?
C56 O23 Cr4 114.6(9) . . ?
O32 Na1 O32 86.9(10) 2_556 . ?
O32 Na1 O33 168.9(4) 2_556 . ?
O32 Na1 O33 97.0(7) . . ?
O32 Na1 O33 97.0(7) 2_556 2_556 ?
O32 Na1 O33 168.9(4) . 2_556 ?
O33 Na1 O33 81.1(11) . 2_556 ?
O32 Na1 O6 102.6(4) 2_556 2_556 ?
O32 Na1 O6 84.6(4) . 2_556 ?
O33 Na1 O6 88.2(4) . 2_556 ?
O33 Na1 O6 84.4(3) 2_556 2_556 ?
O32 Na1 O6 84.6(4) 2_556 . ?
O32 Na1 O6 102.6(4) . . ?
O33 Na1 O6 84.4(3) . . ?
O33 Na1 O6 88.2(3) 2_556 . ?
O6 Na1 O6 170.2(5) 2_556 . ?
O15 Na2 O25 106.5(4) . . ?
O15 Na2 O27 112.8(5) . 1_545 ?
O25 Na2 O27 104.3(5) . 1_545 ?
O15 Na2 O29 103.9(5) . 1_545 ?
O25 Na2 O29 107.7(5) . 1_545 ?
O27 Na2 O29 120.8(5) 1_545 1_545 ?
O40 Na3 O43 138.4(9) 2_546 2_546 ?
O40 Na3 O20 117.6(11) 2_546 . ?
O43 Na3 O20 103.6(9) 2_546 . ?
O40 Na3 O44 74(2) 2_546 1_545 ?
O43 Na3 O44 122.2(12) 2_546 1_545 ?
O20 Na3 O44 65.9(8) . 1_545 ?
O40 Na3 Na3 96(2) 2_546 2 ?
O43 Na3 Na3 96.5(8) 2_546 2 ?
O20 Na3 Na3 79.7(6) . 2 ?
O44 Na3 Na3 132.4(10) 1_545 2 ?
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 1.335(13) . ?
C1 C2 1.381(14) . ?
C2 C3 1.368(15) . ?
C3 C4 1.395(17) . ?
C4 C5 1.392(12) . ?
C5 N1 1.371(11) . ?
C5 C6 1.459(14) . ?
C6 N2 1.345(11) . ?
C6 C7 1.400(13) . ?
C7 C8 1.382(16) . ?
C8 C9 1.384(16) . ?
C9 C10 1.388(14) . ?
C10 N2 1.337(13) . ?
C11 N3 1.344(15) . ?
C11 C12 1.392(15) . ?
C12 C13 1.400(18) . ?
C13 C14 1.38(2) . ?
C14 C15 1.379(15) . ?
C15 N3 1.344(12) . ?
C15 C16 1.489(17) . ?
C16 N4 1.362(14) . ?
C16 C17 1.385(13) . ?
C17 C18 1.37(2) . ?
C18 C19 1.374(19) . ?
C19 C20 1.375(14) . ?
C20 N4 1.317(14) . ?
C21 N5 1.332(14) . ?
C21 C22 1.372(15) . ?
C22 C23 1.404(18) . ?
C23 C24 1.385(17) . ?
C24 C25 1.390(14) . ?
C25 N5 1.342(11) . ?
C25 C26 1.474(15) . ?
C26 N6 1.339(12) . ?
C26 C27 1.404(12) . ?
C27 C28 1.367(17) . ?
C28 C29 1.393(17) . ?
C29 C30 1.375(14) . ?
C30 N6 1.356(13) . ?
C31 N7 1.316(19) . ?
C31 C32 1.44(2) . ?
C32 C33 1.33(3) . ?
C33 C34 1.42(3) . ?
C34 C35 1.375(17) . ?
C35 N7 1.357(15) . ?
C35 C36 1.47(2) . ?
C36 N8 1.365(15) . ?
C36 C37 1.377(14) . ?
C37 C38 1.37(2) . ?
C38 C39 1.36(2) . ?
C39 C40 1.412(16) . ?
C40 N8 1.331(17) . ?
C41 O2 1.198(13) . ?
C41 O1 1.301(13) . ?
C41 C42 1.545(13) . ?
C42 O3 1.411(12) . ?
C42 C43 1.530(12) . ?
C43 O4 1.436(12) . ?
C43 C44 1.532(12) . ?
C44 O6 1.218(13) . ?
C44 O5 1.301(12) . ?
C45 O8 1.238(13) . ?
C45 O7 1.307(12) . ?
C45 C46 1.512(14) . ?
C46 O9 1.429(12) . ?
C46 C47 1.531(12) . ?
C47 O10 1.414(12) . ?
C47 C48 1.518(14) . ?
C48 O12 1.236(14) . ?
C48 O11 1.300(12) . ?
C49 O14 1.239(14) . ?
C49 O13 1.310(11) . ?
C49 C50 1.496(16) . ?
C50 O15 1.417(13) . ?
C50 C51 1.533(13) . ?
C51 O16 1.449(13) . ?
C51 C52 1.524(18) . ?
C52 O18 1.214(16) . ?
C52 O17 1.275(14) . ?
C53 O20 1.237(14) . ?
C53 O19 1.296(12) . ?
C53 C54 1.501(17) . ?
C54 O21 1.441(11) . ?
C54 C55 1.548(13) . ?
C55 O22 1.401(14) . ?
C55 C56 1.50(2) . ?
C56 O24 1.249(16) . ?
C56 O23 1.285(15) . ?
Cr1 O3 1.919(6) . ?
Cr1 O7 1.954(7) . ?
Cr1 O1 1.968(7) . ?
Cr1 O9 1.988(6) . ?
Cr1 N1 2.056(7) . ?
Cr1 N2 2.069(8) . ?
Cr2 O10 1.935(7) . ?
Cr2 O5 1.943(7) . ?
Cr2 O11 1.956(8) . ?
Cr2 O4 1.974(6) . ?
Cr2 N3 2.063(8) . ?
Cr2 N4 2.067(8) . ?
Cr3 O15 1.926(6) . ?
Cr3 O21 1.962(7) . ?
Cr3 O19 1.966(7) . ?
Cr3 O13 1.968(8) . ?
Cr3 N5 2.074(8) . ?
Cr3 N6 2.084(7) . ?
Cr4 O22 1.911(8) . ?
Cr4 O23 1.955(9) . ?
Cr4 O17 1.959(9) . ?
Cr4 O16 1.980(7) . ?
Cr4 N8 2.060(8) . ?
Cr4 N7 2.084(10) . ?
O6 Na1 2.468(7) . ?
O15 Na2 2.613(14) . ?
O20 Na3 2.763(16) . ?
Na1 O32 2.385(15) 2_556 ?
Na1 O32 2.385(15) . ?
Na1 O33 2.402(17) . ?
Na1 O33 2.402(17) 2_556 ?
Na2 O25 2.683(14) . ?
Na2 O27 2.803(15) 1_545 ?
Na2 O29 2.812(18) 1_545 ?
Na3 O40 2.60(5) 2_546 ?
Na3 O43 2.71(3) 2_546 ?
Na3 O44 3.02(4) 1_545 ?
Na3 Na3 3.05(5) 2 ?
O48 O48 1.07(11) 2 ?
